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[FOOD AND DRUG ADMINISTRATION]
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Set ID	ba765a6a-4613-45c0-953e-05414f455de2
Category	Indexing - Substance
Packager	Food and Drug Administration
Generic Name
Product Class
Product Number
Application Number

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INGREDIENTS AND APPEARANCE

(94HW289NHD)

Substance Information
Mapping	Definition Hash:	f90bcb74-d402-e91d-451f-8c8863cb8309

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415322D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 1 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 1 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 6 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 1 0 0 0 32 68 1 1 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 6 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 1 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 6 0 0 0 10 96 1 0 0 0 0 21 97 1 0 0 0 0 23 98 1 0 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 0 0 0 0 36103 1 0 0 0 0 47104 1 0 0 0 0 49105 1 0 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 0 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 0 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 0 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26-,27-,28-,29-,30+/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-OYUYKBBOSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415322D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26-,27-,28-,29-,30+/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-BXTNJJDTSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415322D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26-,27-,28-,29-,30+/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-QROBXYIKSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415322D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26-,27-,28-,29-,30+/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-SQWPKIBUSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415322D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26+,27+,28+,29+,30-/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-QAQCSVJQSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415322D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26+,27+,28+,29+,30-/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-ATXMHRMQSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415322D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26-,27+,28-,29-,30+/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-NFTFQSBBSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415322D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26-,27+,28-,29-,30+/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-YYSAYYHMSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415322D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26-,27+,28-,29-,30+/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-VXTUSRLFSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415322D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26-,27+,28-,29-,30+/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-BRBVZSAQSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415322D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26-,27+,28+,29+,30-/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-FKSYBCJFSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415322D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26-,27+,28+,29+,30-/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-MGTXUXFUSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415322D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26+,27+,28-,29-,30+/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-VAYLLNRHSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415322D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26+,27+,28-,29-,30+/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-IMYFCAKISA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415322D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26+,27+,28-,29-,30+/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-RXFRRLCGSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415322D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26+,27+,28-,29-,30+/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-JGFAQIJZSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415322D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26-,27-,28+,29+,30-/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-NXRQBUKOSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415322D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26-,27-,28+,29+,30-/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-ZDVDPFAFSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415322D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26-,27-,28-,29-,30-/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-JEDGRRCBSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415322D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26-,27-,28-,29-,30-/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-HAMKONSASA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415322D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26-,27-,28-,29-,30-/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-HYAUSYAKSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415322D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26-,27-,28-,29-,30-/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-MHLXCENESA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415322D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26+,27+,28+,29+,30+/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-IJIALOOVSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415322D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26+,27+,28+,29+,30+/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-UDNHBNEUSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415322D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26-,27+,28-,29-,30-/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-NBAXLCHUSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415322D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26-,27+,28-,29-,30-/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-YFJPAXKZSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415322D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26-,27+,28-,29-,30-/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-CIQJSXLXSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415322D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26-,27+,28-,29-,30-/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-ZYODUASZSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26-,27+,28+,29+,30+/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-KTZFNKGHSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26-,27+,28+,29+,30+/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-PIXFKRHCSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26+,27+,28-,29-,30-/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-OHAKMAAKSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26+,27+,28-,29-,30-/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-PAAXXOGBSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26+,27+,28-,29-,30-/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-BTYCNFINSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26+,27+,28-,29-,30-/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-JONCTVRQSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26-,27-,28+,29+,30+/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-XBVPVMKISA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26-,27-,28+,29+,30+/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-POFCCDJVSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26-,27-,28+,29-,30+/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-SYFYVBDOSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26-,27-,28+,29-,30+/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-ODCJQKIHSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26-,27-,28+,29-,30+/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-KCPODKSZSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26-,27-,28+,29-,30+/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-BFZUIIMISA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26+,27+,28-,29+,30-/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-SXNOTGNXSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26+,27+,28-,29+,30-/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-HYJOMICCSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26-,27+,28+,29-,30+/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-MEKYSRDOSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26-,27+,28+,29-,30+/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-KEVZXYOXSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26-,27+,28+,29-,30+/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-RJWIWDHISA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26-,27+,28+,29-,30+/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-CKXQSHTLSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26-,27+,28-,29+,30-/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-CIXVMWRFSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26-,27+,28-,29+,30-/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-SYBOODKISA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26+,27+,28+,29-,30+/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-FZDVBPNUSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26+,27+,28+,29-,30+/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-YPYYUGKTSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26+,27+,28+,29-,30+/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-WISRGAERSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26+,27+,28+,29-,30+/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-VEWOESKISA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26-,27-,28-,29+,30-/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-CYVADRPCSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26-,27-,28-,29+,30-/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-SBSVEAKZSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26-,27-,28+,29-,30-/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-NRGUBSFFSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26-,27-,28+,29-,30-/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-AQIHSDOCSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26-,27-,28+,29-,30-/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-OHXKMWRRSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26-,27-,28+,29-,30-/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-HKOLRJABSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26+,27+,28-,29+,30+/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-GENMGLHMSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26+,27+,28-,29+,30+/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-ZENBVETJSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26-,27+,28+,29-,30-/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-GIIZWKBWSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26-,27+,28+,29-,30-/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-FPPZZAMFSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26-,27+,28+,29-,30-/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-QATYEVODSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26-,27+,28+,29-,30-/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-RLBJHELQSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26-,27+,28-,29+,30+/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-OFFPHVFOSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26-,27+,28-,29+,30+/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-HRZHALQRSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26+,27+,28+,29-,30-/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-IIIDXKHSSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26+,27+,28+,29-,30-/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-QJDBZLDESA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26+,27+,28+,29-,30-/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-INQMRFLQSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26+,27+,28+,29-,30-/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-YAVATZFESA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26-,27-,28-,29+,30+/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-SNJCSQEMSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26-,27-,28-,29+,30+/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-KYXQPTINSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26-,27-,28-,29-,30+/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-WKKWWAIMSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26-,27-,28-,29-,30+/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-BFMILSTRSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26+,27+,28+,29+,30-/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-KMUOMOTESA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26+,27+,28+,29+,30-/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-KDUOACCKSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26+,27+,28+,29+,30-/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-XMIMWOQMSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26+,27+,28+,29+,30-/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-FZCCUVCKSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26-,27+,28-,29-,30+/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-WLPJNSLESA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26-,27+,28-,29-,30+/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-UBXQXBAYSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26-,27+,28+,29+,30-/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-AUXJTEECSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26-,27+,28+,29+,30-/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-FBKAAFQESA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26-,27+,28+,29+,30-/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-HMJYIRAPSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26-,27+,28+,29+,30-/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-ZIAOFRETSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26+,27+,28-,29-,30+/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-DZLUGMLBSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26+,27+,28-,29-,30+/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-FKGKLBHPSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26-,27-,28+,29+,30-/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-UJNPMBJRSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26-,27-,28+,29+,30-/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-AOUDXADGSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26-,27-,28+,29+,30-/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-ODRMRIDQSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26-,27-,28+,29+,30-/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-BLANQRHPSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26-,27-,28-,29-,30-/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-NBFWLGTNSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26-,27-,28-,29-,30-/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-NQLIEIPNSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26+,27+,28+,29+,30+/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-CQEAMRFSSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26+,27+,28+,29+,30+/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-BWJMSXJISA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26+,27+,28+,29+,30+/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-RZJBPMIPSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26+,27+,28+,29+,30+/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-DIOGZTKDSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26-,27+,28-,29-,30-/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-YAGPUWFZSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26-,27+,28-,29-,30-/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-AUMMJXMVSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26-,27+,28+,29+,30+/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-GLERXWMDSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26-,27+,28+,29+,30+/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-YCWIYDIDSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26-,27+,28+,29+,30+/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-TUWSUWLJSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26-,27+,28+,29+,30+/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-RYUVTODISA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26+,27+,28-,29-,30-/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-CLYLJDJTSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26+,27+,28-,29-,30-/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-MIKRGDLNSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26-,27-,28+,29+,30+/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-NTGUWSHXSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26-,27-,28+,29+,30+/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-DNPITRGNSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26-,27-,28+,29+,30+/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-OUFKHBNXSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26-,27-,28+,29+,30+/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-UBSFSXRASA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26-,27-,28+,29-,30+/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-VJKVWKOYSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26-,27-,28+,29-,30+/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-PHKOESADSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26+,27+,28-,29+,30-/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-JUHKXXMOSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26+,27+,28-,29+,30-/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-PSDYOGCYSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26+,27+,28-,29+,30-/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-CTYMXSBBSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26+,27+,28-,29+,30-/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-HOTDNANGSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26-,27+,28+,29-,30+/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-NPFFLZFHSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26-,27+,28+,29-,30+/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-HGUZFRTCSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26-,27+,28-,29+,30-/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-QJKYCOEVSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26-,27+,28-,29+,30-/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-QXMQMUHUSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26-,27+,28-,29+,30-/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-OBYWNDCYSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26-,27+,28-,29+,30-/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-KXKMGRTFSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26+,27+,28+,29-,30+/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-YEIBNVBWSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26+,27+,28+,29-,30+/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-HYNXLYRWSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26-,27-,28-,29+,30-/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-QJUKAQQJSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26-,27-,28-,29+,30-/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-BJRCYMMLSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26-,27-,28-,29+,30-/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-OOXBHNODSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26-,27-,28-,29+,30-/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-ITKOTJEWSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26-,27-,28+,29-,30-/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-DBPHNRAASA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26-,27-,28+,29-,30-/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-FNVRZSNVSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26+,27+,28-,29+,30+/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-BDVIZXNFSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26+,27+,28-,29+,30+/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-IJPGUDQDSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26+,27+,28-,29+,30+/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-ZKOFTHTHSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26+,27+,28-,29+,30+/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-DXLBGINCSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26-,27+,28+,29-,30-/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-QJVNCJMLSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26-,27+,28+,29-,30-/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-QHWSZEIESA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26-,27+,28-,29+,30+/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-BZLBHLQOSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26-,27+,28-,29+,30+/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-ZNAJPDGHSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26-,27+,28-,29+,30+/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-SBSJELEDSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26-,27+,28-,29+,30+/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-WOVAYFHCSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26+,27+,28+,29-,30-/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-ARCVLEQPSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25+,26+,27+,28+,29-,30-/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-BWNGVVAGSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26-,27-,28-,29+,30+/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-WKARWUPSSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24+,25-,26-,27-,28-,29+,30+/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-VDBSLLKRSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 1 0 0 0 21 97 1 0 0 0 0 23 98 1 1 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 1 0 0 0 36103 1 1 0 0 0 47104 1 0 0 0 0 49105 1 1 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 6 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 1 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 6 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26-,27-,28-,29+,30+/m1/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-HYXLZFNJSA-N

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C54H68I9N9O23 -FDASRS-04301415332D 122124 0 0 0 0 0 0 0 0999 V2000 9.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -12.2105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8727 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6227 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8727 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -9.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -8.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 -7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -6.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2894 -5.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -4.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -7.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -8.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -10.3355 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -12.2105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -12.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6227 -12.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7060 -12.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5394 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1227 -14.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8727 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0394 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7894 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0394 -10.9605 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9560 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7894 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -10.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 -10.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5394 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -16.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -16.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 -17.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -18.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2060 -19.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -20.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -17.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -14.7105 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -10.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -12.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -12.8355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9144 -12.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -12.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -14.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0348 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -16.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7892 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2894 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4606 -13.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8772 -8.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2894 -7.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0438 -5.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3729 -7.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3727 -11.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -11.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3771 -12.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2106 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1182 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7848 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -10.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -16.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 -17.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -19.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -17.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -13.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -13.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -12.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -14.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 20 27 2 0 0 0 0 16 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 39 44 2 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 46 53 2 0 0 0 0 42 54 1 0 0 0 0 41 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 2 0 0 0 0 40 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 36 67 1 0 0 0 0 32 68 1 0 0 0 0 29 69 2 0 0 0 0 14 70 1 0 0 0 0 12 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 10 74 1 0 0 0 0 8 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 4 78 1 0 0 0 0 3 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 83 86 1 0 0 0 0 2 87 1 0 0 0 0 1 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 92 95 1 0 0 0 0 10 96 1 6 0 0 0 21 97 1 0 0 0 0 23 98 1 6 0 0 0 25 99 1 0 0 0 0 26100 1 0 0 0 0 30101 1 0 0 0 0 32102 1 6 0 0 0 36103 1 6 0 0 0 47104 1 0 0 0 0 49105 1 6 0 0 0 51106 1 0 0 0 0 52107 1 0 0 0 0 56108 1 0 0 0 0 58109 1 1 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 67112 1 0 0 0 0 68113 1 0 0 0 0 74114 1 0 0 0 0 81115 1 0 0 0 0 83116 1 6 0 0 0 85117 1 0 0 0 0 86118 1 0 0 0 0 90119 1 0 0 0 0 92120 1 1 0 0 0 94121 1 0 0 0 0 95122 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C54H68I9N9O23/c1-20(78)70(46-40(58)31(49(89)64-4-23(81)13-73)37(55)32(41(46)59)50(90)65-5-24(82)14-74)10-29(87)11-71(21(2)79)47-42(60)33(51(91)66-6-25(83)15-75)39(57)36(43(47)61)54(94)69-9-28(86)18-95-19-30(88)12-72(22(3)80)48-44(62)34(52(92)67-7-26(84)16-76)38(56)35(45(48)63)53(93)68-8-27(85)17-77/h23-30,73-77,81-88H,4-19H2,1-3H3,(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)(H,69,94)/t23-,24-,25-,26-,27-,28-,29+,30+/m0/s1
Chemical Structure, InChI Key	YZOVYSXXRPHYCR-BURAEZNOSA-N

Molecular Bond Types

Product Information
Product Type	INDEXING - SUBSTANCE	Item Code (Source)	94HW289NHD

Labeler - Food and Drug Administration (927645523)

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