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[FOOD AND DRUG ADMINISTRATION]
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Set ID	2ecfc344-a22a-4429-8fa3-b58e738f60d6
Category	Indexing - Substance
Packager	Food and Drug Administration
Generic Name
Product Class
Product Number
Application Number

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INGREDIENTS AND APPEARANCE

(5IE62321P4)

Substance Information
Mapping	Definition Hash:	97f068f6-1e51-0069-edd1-9614005b5d0d

Moiety (mixture component)

Name

Quantity

Undefined not 0

Moiety Characteristics
Chemical Structure, MOLFILE	-FDASRS-06071412322D 138145 0 0 1 0 0 0 0 0999 V2000 15.6083 -9.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1243 -9.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4500 -9.0109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1251 -9.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1167 -10.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6500 -10.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5917 -10.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0667 -10.0041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5417 -10.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0125 -10.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5941 -10.7334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5000 -10.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6083 -8.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1282 -8.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2378 -8.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8371 -7.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3146 -7.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2063 -8.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9124 -9.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4284 -9.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7500 -8.9442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4292 -9.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9124 -8.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4323 -8.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5461 -8.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1413 -7.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6230 -7.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5104 -8.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7541 -9.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2743 -9.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5959 -8.9566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8482 -10.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2750 -9.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2667 -9.9417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8458 -10.1791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9542 -10.1750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4291 -9.9334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9041 -10.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3791 -9.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3208 -9.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7958 -10.1792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7417 -10.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2167 -9.9458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6917 -10.1916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1583 -9.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9042 -10.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3268 -9.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7399 -10.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6959 -10.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1626 -9.4584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3185 -10.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -8.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2740 -8.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3878 -8.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9871 -7.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4647 -7.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3521 -8.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0583 -9.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5784 -9.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9000 -8.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7643 -9.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9268 -9.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4999 -10.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 -10.1166 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9250 -9.8833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2417 -10.1334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7667 -9.8876 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2917 -10.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 -9.8834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3458 -10.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8708 -9.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3958 -10.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 -10.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 -9.8792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 -9.8749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 -10.1125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -9.8708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3875 -10.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2899 -10.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8666 -9.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4482 -10.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0309 -9.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9208 -9.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 -10.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 -9.8659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3149 -10.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1523 -10.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5792 -9.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5750 -9.8792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1541 -10.1125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3125 -10.1124 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7875 -9.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 -10.1125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7334 -9.8709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2084 -10.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6834 -9.8708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6291 -9.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1041 -10.1208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0500 -10.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5250 -9.8833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -10.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4666 -9.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7893 -9.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 -9.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2124 -9.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 -10.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6310 -9.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0482 -10.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -10.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4709 -9.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3153 -9.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2151 -9.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 -10.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0154 -11.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4463 -10.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7638 -10.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8641 -10.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2856 -9.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6802 -10.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6268 -10.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0624 -8.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5823 -8.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6919 -7.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2912 -7.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7688 -7.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6604 -8.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4566 -10.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -11.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9089 -10.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3208 -11.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7948 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1523 -10.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1566 -11.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6047 -10.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7096 -9.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7125 -9.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8647 -9.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2917 -9.6292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 23 19 1 0 0 0 0 10 12 1 0 0 0 0 5 4 1 1 0 0 0 6 5 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 5 7 1 0 0 0 0 22 19 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 73 81 2 0 0 0 0 75 82 2 0 0 0 0 77 83 1 1 0 0 0 78 84 2 0 0 0 0 64 63 1 1 0 0 0 65 62 1 1 0 0 0 67 61 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 65 1 0 0 0 0 65 73 1 0 0 0 0 73 74 1 0 0 0 0 74 64 1 0 0 0 0 64 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 68 79 2 0 0 0 0 71 80 2 0 0 0 0 23 24 2 0 0 0 0 78 85 1 0 0 0 0 40 47 2 0 0 0 0 42 48 2 0 0 0 0 44 49 1 1 0 0 0 45 50 2 0 0 0 0 45 6 1 0 0 0 0 34 33 1 1 0 0 0 35 32 1 1 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 35 1 0 0 0 0 35 40 1 0 0 0 0 40 41 1 0 0 0 0 41 34 1 0 0 0 0 34 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 37 22 1 1 0 0 0 38 46 2 0 0 0 0 9 10 1 0 0 0 0 32 51 1 0 0 0 0 33 29 1 0 0 0 0 24 25 1 0 0 0 0 4 1 1 0 0 0 0 97107 2 0 0 0 0 99108 2 0 0 0 0 101109 1 1 0 0 0 102110 2 0 0 0 0 102 36 1 0 0 0 0 89 88 1 1 0 0 0 90 87 1 1 0 0 0 91 86 1 1 0 0 0 85 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 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 90 1 0 0 0 0 90 97 1 0 0 0 0 97 98 1 0 0 0 0 98 89 1 0 0 0 0 89 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 92103 2 0 0 0 0 94104 1 1 0 0 0 104105 1 0 0 0 0 95106 2 0 0 0 0 52 53 2 0 0 0 0 61111 1 0 0 0 0 25 26 2 0 0 0 0 61112 1 1 0 0 0 53 54 1 0 0 0 0 63113 1 0 0 0 0 3 14 1 0 0 0 0 113114 1 0 0 0 0 54 55 2 0 0 0 0 113115 1 0 0 0 0 26 27 1 0 0 0 0 86116 1 0 0 0 0 55 56 1 0 0 0 0 86117 1 0 0 0 0 13 1 1 0 0 0 0 104118 1 0 0 0 0 56 57 2 0 0 0 0 87119 1 0 0 0 0 57 52 1 0 0 0 0 87120 1 0 0 0 0 88 58 1 0 0 0 0 121 58 1 0 0 0 0 27 28 2 0 0 0 0 121122 2 0 0 0 0 28 23 1 0 0 0 0 122123 1 0 0 0 0 52 29 1 0 0 0 0 123124 2 0 0 0 0 58 59 2 0 0 0 0 124125 1 0 0 0 0 59 60 1 0 0 0 0 125126 2 0 0 0 0 126121 1 0 0 0 0 60122 1 0 0 0 0 109127 1 0 0 0 0 13 14 2 0 0 0 0 127128 1 0 0 0 0 127129 1 0 0 0 0 14 15 1 0 0 0 0 51130 1 0 0 0 0 29 30 2 0 0 0 0 51131 1 0 0 0 0 30 31 1 0 0 0 0 49132 1 0 0 0 0 31 53 1 0 0 0 0 132133 1 0 0 0 0 1 2 2 0 0 0 0 132134 1 0 0 0 0 15 16 2 0 0 0 0 66135 1 0 0 0 0 2 3 1 0 0 0 0 135136 2 0 0 0 0 16 17 1 0 0 0 0 111137 1 0 0 0 0 7 11 2 0 0 0 0 67138 1 6 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C100H142N20O17/c1-19-59(16)86(107-51-122)97(134)106-50-82(123)108-60(17)87(124)110-74(38-52(2)3)90(127)109-61(18)88(125)118-84(57(12)13)99(136)120-85(58(14)15)100(137)119-83(56(10)11)98(135)117-81(45-65-49-105-73-35-27-23-31-69(65)73)96(133)113-77(41-55(8)9)93(130)116-80(44-64-48-104-72-34-26-22-30-68(64)72)95(132)112-76(40-54(6)7)92(129)115-79(43-63-47-103-71-33-25-21-29-67(63)71)94(131)111-75(39-53(4)5)91(128)114-78(89(126)101-36-37-121)42-62-46-102-70-32-24-20-28-66(62)70/h20-35,46-49,51-61,74-81,83-86,102-105,121H,19,36-45,50H2,1-18H3,(H,101,126)(H,106,134)(H,107,122)(H,108,123)(H,109,127)(H,110,124)(H,111,131)(H,112,132)(H,113,133)(H,114,128)(H,115,129)(H,116,130)(H,117,135)(H,118,125)(H,119,137)(H,120,136)/t59-,60-,61-,74+,75+,76+,77+,78-,79-,80-,81-,83+,84+,85-,86-/m0/s1
Chemical Structure, InChI Key	YKMZGZLYVAUETK-LQJUTOEZSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Moiety Characteristics
Chemical Structure, MOLFILE	-FDASRS-06071412322D 135141 0 0 1 0 0 0 0 0999 V2000 15.6083 -3.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1284 -3.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4458 -3.4525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1292 -3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1208 -4.4417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6541 -4.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5958 -4.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0708 -4.4458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5458 -4.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0166 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5940 -5.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5041 -4.7416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6082 -3.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1281 -3.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2419 -2.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8412 -2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3188 -2.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2062 -2.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9124 -3.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4334 -3.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -3.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2743 -3.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6000 -3.3983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8482 -5.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2751 -3.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2667 -4.3834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8500 -4.6167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9542 -4.6208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4292 -4.3751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9042 -4.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3792 -4.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3250 -4.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8000 -4.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7417 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2167 -4.3875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6917 -4.6292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1625 -4.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9084 -5.1084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3268 -3.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7441 -5.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6958 -5.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1667 -3.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3226 -5.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -3.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2782 -2.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3920 -2.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9871 -2.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4688 -2.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3563 -2.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0624 -3.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5826 -3.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9000 -3.3359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7643 -3.8417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9227 -3.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5042 -4.5583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9209 -4.3250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2375 -4.5750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7625 -4.3292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2875 -4.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8167 -4.3291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3458 -4.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8708 -4.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3958 -4.5667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4459 -4.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9709 -4.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0292 -4.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4458 -4.5542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9208 -4.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3916 -4.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2899 -5.0584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8667 -3.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4440 -5.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 -3.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9209 -3.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 -5.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 -4.3076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3148 -5.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1565 -5.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5792 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5750 -4.3208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1542 -4.5583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3166 -4.5541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7916 -4.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 -4.5542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 -4.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2125 -4.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 -4.3166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6292 -4.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 -4.5583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0500 -4.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5250 -4.3249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -4.5708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4667 -4.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7893 -3.8209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 -3.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2166 -3.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 -5.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6310 -3.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0482 -5.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0001 -5.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4709 -3.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3154 -3.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2150 -3.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 -5.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0112 -5.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4464 -5.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7638 -5.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8642 -5.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2898 -3.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6803 -5.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6268 -5.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0624 -3.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5823 -2.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6961 -2.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2913 -2.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7730 -2.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6604 -2.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -5.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4649 -5.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9131 -5.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3208 -5.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7947 -5.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1565 -5.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1608 -5.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6047 -5.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7055 -4.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7084 -3.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8646 -3.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2917 -4.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3798 -3.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8582 -3.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8670 -3.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3930 -2.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9188 -3.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 69 75 1 1 0 0 0 70 76 2 0 0 0 0 56 55 1 1 0 0 0 57 54 1 1 0 0 0 59 53 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 57 1 0 0 0 0 57 65 1 0 0 0 0 65 66 1 0 0 0 0 66 56 1 0 0 0 0 56 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 60 71 2 0 0 0 0 63 72 2 0 0 0 0 30 31 1 0 0 0 0 70 77 1 0 0 0 0 31 27 1 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 33 26 1 0 0 0 0 26 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 29 20 1 1 0 0 0 30 38 2 0 0 0 0 6 5 1 0 0 0 0 24 43 1 0 0 0 0 25 21 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 44 45 2 0 0 0 0 21 22 2 0 0 0 0 45 46 1 0 0 0 0 22 23 1 0 0 0 0 46 47 2 0 0 0 0 23 45 1 0 0 0 0 47 48 1 0 0 0 0 8 9 1 0 0 0 0 48 49 2 0 0 0 0 49 44 1 0 0 0 0 89 99 2 0 0 0 0 91100 2 0 0 0 0 93101 1 1 0 0 0 94102 2 0 0 0 0 94 28 1 0 0 0 0 81 80 1 1 0 0 0 82 79 1 1 0 0 0 83 78 1 1 0 0 0 77 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 82 1 0 0 0 0 82 89 1 0 0 0 0 89 90 1 0 0 0 0 90 81 1 0 0 0 0 81 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 84 95 2 0 0 0 0 86 96 1 1 0 0 0 96 97 1 0 0 0 0 87 98 2 0 0 0 0 113 50 1 0 0 0 0 53103 1 0 0 0 0 9 10 1 0 0 0 0 53104 1 1 0 0 0 4 1 1 0 0 0 0 55105 1 0 0 0 0 3 14 1 0 0 0 0 105106 1 0 0 0 0 50 51 2 0 0 0 0 105107 1 0 0 0 0 51 52 1 0 0 0 0 78108 1 0 0 0 0 52114 1 0 0 0 0 78109 1 0 0 0 0 13 1 1 0 0 0 0 96110 1 0 0 0 0 13 14 2 0 0 0 0 79111 1 0 0 0 0 79112 1 0 0 0 0 80 50 1 0 0 0 0 14 15 1 0 0 0 0 1 2 2 0 0 0 0 113114 2 0 0 0 0 15 16 2 0 0 0 0 114115 1 0 0 0 0 2 3 1 0 0 0 0 115116 2 0 0 0 0 16 17 1 0 0 0 0 116117 1 0 0 0 0 7 11 2 0 0 0 0 117118 2 0 0 0 0 118113 1 0 0 0 0 17 18 2 0 0 0 0 101119 1 0 0 0 0 18 13 1 0 0 0 0 119120 1 0 0 0 0 10 12 1 0 0 0 0 119121 1 0 0 0 0 5 4 1 1 0 0 0 43122 1 0 0 0 0 20 19 1 0 0 0 0 43123 1 0 0 0 0 44 21 1 0 0 0 0 41124 1 0 0 0 0 32 39 2 0 0 0 0 124125 1 0 0 0 0 34 40 2 0 0 0 0 124126 1 0 0 0 0 36 41 1 1 0 0 0 58127 1 0 0 0 0 37 42 2 0 0 0 0 127128 2 0 0 0 0 37 6 1 0 0 0 0 103129 1 0 0 0 0 26 25 1 1 0 0 0 59130 1 6 0 0 0 27 24 1 1 0 0 0 19131 2 0 0 0 0 28 29 1 0 0 0 0 131132 1 0 0 0 0 29 30 1 0 0 0 0 132133 2 0 0 0 0 65 73 2 0 0 0 0 133134 1 0 0 0 0 67 74 2 0 0 0 0 134135 2 0 0 0 0 135 19 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C98H141N19O17/c1-19-59(16)84(104-51-119)95(131)103-50-80(120)105-60(17)85(121)107-72(39-52(2)3)88(124)106-61(18)86(122)115-82(57(12)13)97(133)117-83(58(14)15)98(134)116-81(56(10)11)96(132)114-79(46-65-49-102-71-36-28-25-33-68(65)71)94(130)110-73(40-53(4)5)89(125)111-76(43-62-29-21-20-22-30-62)92(128)108-75(42-55(8)9)91(127)113-78(45-64-48-101-70-35-27-24-32-67(64)70)93(129)109-74(41-54(6)7)90(126)112-77(87(123)99-37-38-118)44-63-47-100-69-34-26-23-31-66(63)69/h20-36,47-49,51-61,72-79,81-84,100-102,118H,19,37-46,50H2,1-18H3,(H,99,123)(H,103,131)(H,104,119)(H,105,120)(H,106,124)(H,107,121)(H,108,128)(H,109,129)(H,110,130)(H,111,125)(H,112,126)(H,113,127)(H,114,132)(H,115,122)(H,116,134)(H,117,133)/t59-,60-,61-,72+,73+,74+,75+,76-,77-,78-,79-,81+,82+,83-,84-/m0/s1
Chemical Structure, InChI Key	DIFKDOVAQNEQFQ-APJUGUNFSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Moiety Characteristics
Chemical Structure, MOLFILE	-FDASRS-06071412322D 136142 0 0 1 0 0 0 0 0999 V2000 40.2583 -8.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.3784 -9.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0750 -8.2567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.2250 -9.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2083 -10.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 38.1958 -11.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.2333 -11.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.2583 -10.5541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.2833 -11.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.2958 -10.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.2315 -12.2459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.3541 -11.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.2624 -7.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.3823 -7.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.6294 -6.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7579 -5.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.6355 -5.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3937 -6.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9666 -8.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9334 -9.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1041 -8.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2243 -9.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9208 -8.1233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9899 -12.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0709 -9.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0542 -10.4167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.9917 -10.9583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.9042 -10.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9250 -10.3917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.9500 -10.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9750 -10.3958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0167 -10.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0417 -10.9667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.0792 -10.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1042 -10.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.1292 -10.9833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 37.1417 -10.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9584 -12.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0226 -9.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0774 -12.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.1375 -12.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1500 -9.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0101 -12.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1083 -7.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2282 -7.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4753 -6.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6038 -5.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4813 -5.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2396 -6.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8124 -8.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9326 -8.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6292 -7.9775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7101 -9.1625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4190 -9.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -11.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4833 -10.8166 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4208 -10.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7333 -10.8584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7083 -10.2834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6833 -10.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6667 -10.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 -10.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 -10.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -10.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 -10.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4708 -10.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5083 -10.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5333 -10.8125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5583 -10.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5708 -10.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6857 -11.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 -9.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4518 -11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5065 -9.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5667 -9.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5792 -11.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5446 -10.2284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5690 -11.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6982 -11.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7792 -9.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7625 -10.2709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.7000 -10.8125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5708 -10.8041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5958 -10.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6125 -10.8083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6333 -10.2459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.6583 -10.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6833 -10.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7250 -10.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7500 -10.8208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7875 -10.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8125 -10.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8375 -10.8375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.8500 -10.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5935 -9.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6417 -9.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6708 -8.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6667 -11.9459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7310 -9.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7857 -11.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8459 -11.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8584 -9.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7404 -8.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6817 -8.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5298 -12.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5471 -13.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5422 -11.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5388 -12.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5975 -12.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6690 -8.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6761 -12.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7185 -12.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8166 -7.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9365 -7.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1836 -5.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3121 -5.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1897 -5.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9479 -6.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8315 -12.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8399 -13.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8089 -11.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0083 -13.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0322 -12.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1232 -12.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1316 -13.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1005 -12.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7472 -10.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7542 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7688 -9.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6875 -9.6917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.9756 -9.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0082 -8.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0295 -7.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0097 -6.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9813 -7.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0500 -6.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 70 76 2 0 0 0 0 56 55 1 1 0 0 0 57 54 1 1 0 0 0 59 53 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 57 1 0 0 0 0 57 65 1 0 0 0 0 65 66 1 0 0 0 0 66 56 1 0 0 0 0 56 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 60 71 2 0 0 0 0 63 72 2 0 0 0 0 30 31 1 0 0 0 0 70 77 1 0 0 0 0 31 27 1 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 33 26 1 0 0 0 0 26 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 29 20 1 1 0 0 0 30 38 2 0 0 0 0 6 5 1 0 0 0 0 24 43 1 0 0 0 0 25 21 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 44 45 2 0 0 0 0 21 22 2 0 0 0 0 45 46 1 0 0 0 0 22 23 1 0 0 0 0 46 47 2 0 0 0 0 23 45 1 0 0 0 0 47 48 1 0 0 0 0 8 9 1 0 0 0 0 48 49 2 0 0 0 0 49 44 1 0 0 0 0 89 99 2 0 0 0 0 91100 2 0 0 0 0 93101 1 1 0 0 0 94102 2 0 0 0 0 94 28 1 0 0 0 0 81 80 1 1 0 0 0 82 79 1 1 0 0 0 83 78 1 1 0 0 0 77 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 82 1 0 0 0 0 82 89 1 0 0 0 0 89 90 1 0 0 0 0 90 81 1 0 0 0 0 81 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 84 95 2 0 0 0 0 86 96 1 1 0 0 0 96 97 1 0 0 0 0 87 98 2 0 0 0 0 113 50 1 0 0 0 0 53103 1 0 0 0 0 9 10 1 0 0 0 0 53104 1 1 0 0 0 4 1 1 0 0 0 0 55105 1 0 0 0 0 3 14 1 0 0 0 0 105106 1 0 0 0 0 50 51 2 0 0 0 0 105107 1 0 0 0 0 51 52 1 0 0 0 0 78108 1 0 0 0 0 52114 1 0 0 0 0 78109 1 0 0 0 0 13 1 1 0 0 0 0 96110 1 0 0 0 0 13 14 2 0 0 0 0 79111 1 0 0 0 0 79112 1 0 0 0 0 80 50 1 0 0 0 0 14 15 1 0 0 0 0 1 2 2 0 0 0 0 113114 2 0 0 0 0 15 16 2 0 0 0 0 114115 1 0 0 0 0 2 3 1 0 0 0 0 115116 2 0 0 0 0 16 17 1 0 0 0 0 116117 1 0 0 0 0 7 11 2 0 0 0 0 117118 2 0 0 0 0 118113 1 0 0 0 0 17 18 2 0 0 0 0 101119 1 0 0 0 0 18 13 1 0 0 0 0 119120 1 0 0 0 0 10 12 1 0 0 0 0 119121 1 0 0 0 0 5 4 1 1 0 0 0 43122 1 0 0 0 0 20 19 1 0 0 0 0 43123 1 0 0 0 0 44 21 1 0 0 0 0 41124 1 0 0 0 0 32 39 2 0 0 0 0 124125 1 0 0 0 0 34 40 2 0 0 0 0 124126 1 0 0 0 0 36 41 1 1 0 0 0 58127 1 0 0 0 0 37 42 2 0 0 0 0 127128 2 0 0 0 0 37 6 1 0 0 0 0 103129 1 0 0 0 0 26 25 1 1 0 0 0 59130 1 6 0 0 0 27 24 1 1 0 0 0 19131 2 0 0 0 0 28 29 1 0 0 0 0 131132 1 0 0 0 0 29 30 1 0 0 0 0 132133 2 0 0 0 0 65 73 2 0 0 0 0 133134 1 0 0 0 0 67 74 2 0 0 0 0 134135 2 0 0 0 0 135 19 1 0 0 0 0 69 75 1 1 0 0 0 133136 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C98H141N19O18/c1-19-58(16)84(104-50-119)95(132)103-49-80(121)105-59(17)85(122)107-72(38-51(2)3)88(125)106-60(18)86(123)115-82(56(12)13)97(134)117-83(57(14)15)98(135)116-81(55(10)11)96(133)114-79(45-64-48-102-71-31-25-22-28-68(64)71)94(131)110-73(39-52(4)5)89(126)111-76(42-61-32-34-65(120)35-33-61)92(129)108-75(41-54(8)9)91(128)113-78(44-63-47-101-70-30-24-21-27-67(63)70)93(130)109-74(40-53(6)7)90(127)112-77(87(124)99-36-37-118)43-62-46-100-69-29-23-20-26-66(62)69/h20-35,46-48,50-60,72-79,81-84,100-102,118,120H,19,36-45,49H2,1-18H3,(H,99,124)(H,103,132)(H,104,119)(H,105,121)(H,106,125)(H,107,122)(H,108,129)(H,109,130)(H,110,131)(H,111,126)(H,112,127)(H,113,128)(H,114,133)(H,115,123)(H,116,135)(H,117,134)/t58-,59-,60-,72+,73+,74+,75+,76-,77-,78-,79-,81+,82+,83-,84-/m0/s1
Chemical Structure, InChI Key	YMUHZPTUIROFMC-FNJZKDCPSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Moiety Characteristics
Chemical Structure, MOLFILE	-FDASRS-06071412322D 134140 0 0 1 0 0 0 0 0999 V2000 40.2583 -8.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.3784 -9.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0750 -8.1317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.2250 -9.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2083 -10.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 38.1958 -10.9750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.2333 -10.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.2583 -10.4291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.2833 -10.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.2958 -10.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.2315 -12.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.3541 -11.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.2624 -7.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.3823 -7.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.6294 -6.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7579 -5.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.6355 -5.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3937 -6.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9666 -8.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9334 -9.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1041 -8.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2243 -8.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9208 -7.9983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9899 -11.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0709 -9.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0542 -10.2917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.9917 -10.8333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.9042 -10.8292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9250 -10.2667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.9500 -10.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9750 -10.2708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0167 -10.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0417 -10.8417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.0792 -10.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1042 -10.2958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.1292 -10.8583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 37.1417 -10.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9584 -11.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0226 -9.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0774 -11.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.1375 -11.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1500 -9.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0101 -12.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1083 -7.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2282 -7.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4753 -5.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6038 -5.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4813 -5.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2396 -6.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8124 -8.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9326 -8.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6292 -7.8525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7101 -9.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4190 -9.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -11.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4833 -10.6916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4208 -10.1500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7333 -10.7334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7083 -10.1584 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6833 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6667 -10.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 -10.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 -10.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -10.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 -10.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4708 -10.1417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5083 -10.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5333 -10.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5583 -10.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5708 -10.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6857 -11.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 -9.0166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4518 -11.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5065 -8.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5667 -8.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5792 -11.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5446 -10.1034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5690 -11.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6982 -11.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7792 -9.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7625 -10.1459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.7000 -10.6875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5708 -10.6791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5958 -10.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6125 -10.6833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6333 -10.1209 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.6583 -10.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6833 -10.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7250 -10.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7500 -10.6958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7875 -10.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8125 -10.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8375 -10.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.8500 -10.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5935 -8.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6417 -8.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6708 -8.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6667 -11.8209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7310 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7857 -11.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8459 -11.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8584 -9.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7404 -8.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6817 -8.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5298 -12.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5471 -13.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5422 -11.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5388 -12.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5975 -12.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6690 -8.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6761 -12.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7185 -12.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8166 -7.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9365 -6.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1836 -5.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3121 -4.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1897 -5.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9479 -6.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8315 -12.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8399 -13.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8089 -11.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0083 -13.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0322 -11.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1232 -12.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1316 -13.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1005 -11.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7472 -10.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7542 -8.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9756 -9.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0082 -8.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0295 -7.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0097 -6.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9813 -7.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0500 -6.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 67 74 2 0 0 0 0 69 75 1 1 0 0 0 70 76 2 0 0 0 0 56 55 1 1 0 0 0 57 54 1 1 0 0 0 59 53 1 1 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 57 1 0 0 0 0 57 65 1 0 0 0 0 65 66 1 0 0 0 0 66 56 1 0 0 0 0 56 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 60 71 2 0 0 0 0 63 72 2 0 0 0 0 30 31 1 0 0 0 0 70 77 1 0 0 0 0 31 27 1 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 33 26 1 0 0 0 0 26 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 29 20 1 1 0 0 0 30 38 2 0 0 0 0 6 5 1 0 0 0 0 24 43 1 0 0 0 0 25 21 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 44 45 2 0 0 0 0 21 22 2 0 0 0 0 45 46 1 0 0 0 0 22 23 1 0 0 0 0 46 47 2 0 0 0 0 23 45 1 0 0 0 0 47 48 1 0 0 0 0 8 9 1 0 0 0 0 48 49 2 0 0 0 0 49 44 1 0 0 0 0 89 99 2 0 0 0 0 91100 2 0 0 0 0 93101 1 1 0 0 0 94102 2 0 0 0 0 94 28 1 0 0 0 0 81 80 1 1 0 0 0 82 79 1 1 0 0 0 83 78 1 1 0 0 0 77 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 82 1 0 0 0 0 82 89 1 0 0 0 0 89 90 1 0 0 0 0 90 81 1 0 0 0 0 81 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 84 95 2 0 0 0 0 86 96 1 1 0 0 0 96 97 1 0 0 0 0 87 98 2 0 0 0 0 113 50 1 0 0 0 0 53103 1 0 0 0 0 9 10 1 0 0 0 0 53104 1 0 0 0 0 4 1 1 0 0 0 0 55105 1 0 0 0 0 3 14 1 0 0 0 0 105106 1 0 0 0 0 50 51 2 0 0 0 0 105107 1 0 0 0 0 51 52 1 0 0 0 0 78108 1 0 0 0 0 52114 1 0 0 0 0 78109 1 0 0 0 0 13 1 1 0 0 0 0 96110 1 0 0 0 0 13 14 2 0 0 0 0 79111 1 0 0 0 0 79112 1 0 0 0 0 80 50 1 0 0 0 0 14 15 1 0 0 0 0 1 2 2 0 0 0 0 113114 2 0 0 0 0 15 16 2 0 0 0 0 114115 1 0 0 0 0 2 3 1 0 0 0 0 115116 2 0 0 0 0 16 17 1 0 0 0 0 116117 1 0 0 0 0 7 11 2 0 0 0 0 117118 2 0 0 0 0 118113 1 0 0 0 0 17 18 2 0 0 0 0 101119 1 0 0 0 0 18 13 1 0 0 0 0 119120 1 0 0 0 0 10 12 1 0 0 0 0 119121 1 0 0 0 0 5 4 1 1 0 0 0 43122 1 0 0 0 0 20 19 1 0 0 0 0 43123 1 0 0 0 0 44 21 1 0 0 0 0 41124 1 0 0 0 0 32 39 2 0 0 0 0 124125 1 0 0 0 0 34 40 2 0 0 0 0 124126 1 0 0 0 0 36 41 1 1 0 0 0 58127 1 0 0 0 0 37 42 2 0 0 0 0 127128 2 0 0 0 0 37 6 1 0 0 0 0 19129 2 0 0 0 0 26 25 1 1 0 0 0 129130 1 0 0 0 0 27 24 1 1 0 0 0 130131 2 0 0 0 0 28 29 1 0 0 0 0 131132 1 0 0 0 0 29 30 1 0 0 0 0 132133 2 0 0 0 0 133 19 1 0 0 0 0 65 73 2 0 0 0 0 131134 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C97H139N19O18/c1-50(2)37-71(106-84(121)58(17)104-79(120)48-102-94(131)80(54(9)10)103-49-118)87(124)105-59(18)85(122)114-82(56(13)14)96(133)116-83(57(15)16)97(134)115-81(55(11)12)95(132)113-78(44-63-47-101-70-30-24-21-27-67(63)70)93(130)109-72(38-51(3)4)88(125)110-75(41-60-31-33-64(119)34-32-60)91(128)107-74(40-53(7)8)90(127)112-77(43-62-46-100-69-29-23-20-26-66(62)69)92(129)108-73(39-52(5)6)89(126)111-76(86(123)98-35-36-117)42-61-45-99-68-28-22-19-25-65(61)68/h19-34,45-47,49-59,71-78,80-83,99-101,117,119H,35-44,48H2,1-18H3,(H,98,123)(H,102,131)(H,103,118)(H,104,120)(H,105,124)(H,106,121)(H,107,128)(H,108,129)(H,109,130)(H,110,125)(H,111,126)(H,112,127)(H,113,132)(H,114,122)(H,115,134)(H,116,133)/t58-,59-,71+,72+,73+,74+,75-,76-,77-,78-,80-,81+,82+,83-/m0/s1
Chemical Structure, InChI Key	HABZTEMEEGKJMS-ZVOVLZPRSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Moiety Characteristics
Chemical Structure, MOLFILE	-FDASRS-06071412322D 133139 0 0 1 0 0 0 0 0999 V2000 17.1041 -3.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0700 -3.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6625 -2.8358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1124 -2.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0697 -2.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2835 -1.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5370 -0.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5688 -0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3520 -1.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5291 -3.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5034 -3.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1041 -2.9025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.6417 -3.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6333 -4.6001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.7541 -5.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5083 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3917 -4.6084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2750 -5.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1541 -4.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5107 -5.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0541 -5.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5374 -2.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5032 -2.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7169 -1.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9621 -0.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9937 -1.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7938 -1.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0583 -3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6940 -5.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3458 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3333 -4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.6874 -4.9124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1750 -4.9083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0541 -4.4875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9374 -4.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8207 -4.4957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5708 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4541 -4.9167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2167 -4.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1000 -4.5041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9833 -4.9291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.8458 -4.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9333 -5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5851 -3.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2107 -5.7668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9834 -5.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8584 -3.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5685 -6.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6458 -3.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6117 -3.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2041 -2.7024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.3523 -3.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0690 -3.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4208 -5.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4291 -4.8084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0624 -4.4001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -16.2374 -4.8334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.3541 -4.4042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.4708 -4.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5874 -4.4041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.7208 -4.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8208 -4.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9541 -4.8168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1791 -4.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2957 -4.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5458 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6542 -4.8001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7709 -4.3834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8959 -4.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4685 -5.6624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8167 -3.5584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1768 -5.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5524 -3.5457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7709 -3.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8876 -5.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0638 -4.3702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1810 -5.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1023 -5.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7583 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7374 -4.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1041 -4.8041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1709 -4.7875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2876 -4.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4166 -4.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4708 -4.3834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3541 -4.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 -4.3917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9874 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8707 -4.8084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6208 -4.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5041 -4.4041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3874 -4.8208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2624 -4.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2983 -3.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4624 -3.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3540 -3.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3583 -5.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9935 -3.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6190 -5.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3958 -5.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2667 -3.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5095 -3.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1849 -3.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5256 -6.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5096 -6.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6496 -5.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3487 -6.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0234 -6.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3728 -3.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2177 -6.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9767 -6.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6540 -2.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6114 -1.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8252 -1.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0787 -0.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1021 -0.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8937 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2441 -6.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2523 -6.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0839 -5.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5708 -7.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4531 -5.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8356 -6.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8441 -7.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6755 -5.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1028 -4.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1041 -3.5124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7792 -3.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5109 -3.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2312 -3.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2204 -2.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4831 -1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7658 -2.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64 72 2 0 0 0 0 66 73 2 0 0 0 0 68 74 1 1 0 0 0 69 75 2 0 0 0 0 55 54 1 1 0 0 0 56 53 1 1 0 0 0 58 52 1 1 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 56 1 0 0 0 0 56 64 1 0 0 0 0 64 65 1 0 0 0 0 65 55 1 0 0 0 0 55 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 59 70 2 0 0 0 0 62 71 2 0 0 0 0 14 16 1 0 0 0 0 69 76 1 0 0 0 0 16 17 1 0 0 0 0 37 44 2 0 0 0 0 39 45 2 0 0 0 0 41 46 1 1 0 0 0 42 47 2 0 0 0 0 42 15 1 0 0 0 0 31 30 1 1 0 0 0 32 29 1 1 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 32 1 0 0 0 0 32 37 1 0 0 0 0 37 38 1 0 0 0 0 38 31 1 0 0 0 0 31 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 34 28 1 1 0 0 0 35 43 2 0 0 0 0 17 18 1 0 0 0 0 29 48 1 0 0 0 0 88 98 2 0 0 0 0 90 99 2 0 0 0 0 92100 1 1 0 0 0 93101 2 0 0 0 0 93 33 1 0 0 0 0 80 79 1 1 0 0 0 81 78 1 1 0 0 0 82 77 1 1 0 0 0 76 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 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 81 1 0 0 0 0 81 88 1 0 0 0 0 88 89 1 0 0 0 0 89 80 1 0 0 0 0 80 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 83 94 2 0 0 0 0 85 95 1 1 0 0 0 95 96 1 0 0 0 0 86 97 2 0 0 0 0 112 49 1 0 0 0 0 52102 1 0 0 0 0 52103 1 0 0 0 0 18 19 1 0 0 0 0 54104 1 0 0 0 0 104105 1 0 0 0 0 49 50 2 0 0 0 0 104106 1 0 0 0 0 50 51 1 0 0 0 0 77107 1 0 0 0 0 51113 1 0 0 0 0 77108 1 0 0 0 0 13 10 1 0 0 0 0 95109 1 0 0 0 0 78110 1 0 0 0 0 12 23 1 0 0 0 0 78111 1 0 0 0 0 79 49 1 0 0 0 0 22 10 1 0 0 0 0 112113 2 0 0 0 0 113114 1 0 0 0 0 114115 2 0 0 0 0 22 23 2 0 0 0 0 115116 1 0 0 0 0 116117 2 0 0 0 0 117112 1 0 0 0 0 23 24 1 0 0 0 0 100118 1 0 0 0 0 10 11 2 0 0 0 0 118119 1 0 0 0 0 24 25 2 0 0 0 0 118120 1 0 0 0 0 11 12 1 0 0 0 0 48121 1 0 0 0 0 25 26 1 0 0 0 0 48122 1 0 0 0 0 16 20 2 0 0 0 0 46123 1 0 0 0 0 26 27 2 0 0 0 0 123124 1 0 0 0 0 27 22 1 0 0 0 0 123125 1 0 0 0 0 57126 1 0 0 0 0 19 21 1 0 0 0 0 126127 2 0 0 0 0 14 13 1 1 0 0 0 15 14 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 4 1 0 0 0 0 4 1 1 0 0 0 0 1 2 2 0 0 0 0 1 30 1 0 0 0 0 28128 1 0 0 0 0 2 3 1 0 0 0 0 128129 2 0 0 0 0 3 5 1 0 0 0 0 129130 1 0 0 0 0 4 5 2 0 0 0 0 130131 2 0 0 0 0 5 6 1 0 0 0 0 131132 1 0 0 0 0 6 7 2 0 0 0 0 132133 2 0 0 0 0 133128 1 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C97H139N19O17/c1-51(2)38-71(106-84(120)59(17)104-79(119)49-102-94(130)80(55(9)10)103-50-118)87(123)105-60(18)85(121)114-82(57(13)14)96(132)116-83(58(15)16)97(133)115-81(56(11)12)95(131)113-78(45-64-48-101-70-35-27-24-32-67(64)70)93(129)109-72(39-52(3)4)88(124)110-75(42-61-28-20-19-21-29-61)91(127)107-74(41-54(7)8)90(126)112-77(44-63-47-100-69-34-26-23-31-66(63)69)92(128)108-73(40-53(5)6)89(125)111-76(86(122)98-36-37-117)43-62-46-99-68-33-25-22-30-65(62)68/h19-35,46-48,50-60,71-78,80-83,99-101,117H,36-45,49H2,1-18H3,(H,98,122)(H,102,130)(H,103,118)(H,104,119)(H,105,123)(H,106,120)(H,107,127)(H,108,128)(H,109,129)(H,110,124)(H,111,125)(H,112,126)(H,113,131)(H,114,121)(H,115,133)(H,116,132)/t59-,60-,71+,72+,73+,74+,75-,76-,77-,78-,80-,81+,82+,83-/m0/s1
Chemical Structure, InChI Key	LQSMEVHEYXACJP-DSHASFMGSA-N

Moiety (mixture component)

Name

Quantity

Undefined not 0

Moiety Characteristics
Chemical Structure, MOLFILE	-FDASRS-06071412322D 136143 0 0 1 0 0 0 0 0999 V2000 15.6083 -3.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1243 -3.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4500 -3.4525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1251 -3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1167 -4.4417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6500 -4.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5917 -4.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0667 -4.4458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5417 -4.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0125 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5941 -5.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5000 -4.7416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6083 -3.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1282 -3.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2378 -2.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8371 -2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3146 -2.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2063 -2.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9124 -3.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4284 -3.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7500 -3.3859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4292 -3.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9124 -3.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4323 -2.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5461 -2.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1413 -2.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6230 -2.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5104 -2.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7541 -3.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2743 -3.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5959 -3.3983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8482 -5.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2750 -3.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2667 -4.3834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8458 -4.6167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9542 -4.6208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4291 -4.3751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9041 -4.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3791 -4.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3208 -4.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7958 -4.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7417 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2167 -4.3875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6917 -4.6292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1583 -4.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9042 -5.1084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3268 -3.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7399 -5.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6959 -5.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1626 -3.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3185 -5.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -3.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2740 -2.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3878 -2.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9871 -2.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4647 -2.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3521 -2.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0583 -3.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5784 -3.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9000 -3.3359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7643 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9268 -3.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4999 -5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 -4.5583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9250 -4.3250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2417 -4.5750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7667 -4.3292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2917 -4.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 -4.3291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3458 -4.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8708 -4.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3958 -4.5667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 -4.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 -4.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 -4.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 -4.5542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -4.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3875 -4.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2899 -5.0584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8666 -3.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4482 -5.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0309 -3.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9208 -3.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 -5.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 -4.3076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3149 -5.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1523 -5.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5792 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5750 -4.3208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1541 -4.5583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3125 -4.5541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7875 -4.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 -4.5542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7334 -4.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2084 -4.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6834 -4.3166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6291 -4.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1041 -4.5583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0500 -4.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5250 -4.3249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -4.5708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4666 -4.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7893 -3.8209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 -3.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2124 -3.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 -5.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6310 -3.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0482 -5.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -5.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4709 -3.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3153 -3.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2151 -3.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 -5.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0154 -5.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4463 -5.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7638 -5.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8641 -5.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2856 -3.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6802 -5.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6268 -5.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0624 -3.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5823 -2.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6919 -2.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2912 -2.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7688 -2.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6604 -2.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4566 -5.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -5.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9089 -5.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3208 -5.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7948 -5.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1523 -5.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1566 -5.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6047 -5.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7096 -4.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7125 -3.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16 17 1 0 0 0 0 7 11 2 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 23 19 1 0 0 0 0 10 12 1 0 0 0 0 5 4 1 1 0 0 0 6 5 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 5 7 1 0 0 0 0 22 19 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 73 81 2 0 0 0 0 75 82 2 0 0 0 0 77 83 1 1 0 0 0 78 84 2 0 0 0 0 64 63 1 1 0 0 0 65 62 1 1 0 0 0 67 61 1 1 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 65 1 0 0 0 0 65 73 1 0 0 0 0 73 74 1 0 0 0 0 74 64 1 0 0 0 0 64 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 68 79 2 0 0 0 0 71 80 2 0 0 0 0 23 24 2 0 0 0 0 78 85 1 0 0 0 0 40 47 2 0 0 0 0 42 48 2 0 0 0 0 44 49 1 1 0 0 0 45 50 2 0 0 0 0 45 6 1 0 0 0 0 34 33 1 1 0 0 0 35 32 1 1 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 35 1 0 0 0 0 35 40 1 0 0 0 0 40 41 1 0 0 0 0 41 34 1 0 0 0 0 34 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 37 22 1 1 0 0 0 38 46 2 0 0 0 0 9 10 1 0 0 0 0 32 51 1 0 0 0 0 33 29 1 0 0 0 0 24 25 1 0 0 0 0 4 1 1 0 0 0 0 97107 2 0 0 0 0 99108 2 0 0 0 0 101109 1 1 0 0 0 102110 2 0 0 0 0 102 36 1 0 0 0 0 89 88 1 1 0 0 0 90 87 1 1 0 0 0 91 86 1 1 0 0 0 85 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 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 90 1 0 0 0 0 90 97 1 0 0 0 0 97 98 1 0 0 0 0 98 89 1 0 0 0 0 89 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 92103 2 0 0 0 0 94104 1 1 0 0 0 104105 1 0 0 0 0 95106 2 0 0 0 0 52 53 2 0 0 0 0 61111 1 0 0 0 0 25 26 2 0 0 0 0 61112 1 0 0 0 0 53 54 1 0 0 0 0 63113 1 0 0 0 0 3 14 1 0 0 0 0 113114 1 0 0 0 0 54 55 2 0 0 0 0 113115 1 0 0 0 0 26 27 1 0 0 0 0 86116 1 0 0 0 0 55 56 1 0 0 0 0 86117 1 0 0 0 0 13 1 1 0 0 0 0 104118 1 0 0 0 0 56 57 2 0 0 0 0 87119 1 0 0 0 0 57 52 1 0 0 0 0 87120 1 0 0 0 0 88 58 1 0 0 0 0 121 58 1 0 0 0 0 27 28 2 0 0 0 0 121122 2 0 0 0 0 28 23 1 0 0 0 0 122123 1 0 0 0 0 52 29 1 0 0 0 0 123124 2 0 0 0 0 58 59 2 0 0 0 0 124125 1 0 0 0 0 59 60 1 0 0 0 0 125126 2 0 0 0 0 126121 1 0 0 0 0 60122 1 0 0 0 0 109127 1 0 0 0 0 13 14 2 0 0 0 0 127128 1 0 0 0 0 127129 1 0 0 0 0 14 15 1 0 0 0 0 51130 1 0 0 0 0 29 30 2 0 0 0 0 51131 1 0 0 0 0 30 31 1 0 0 0 0 49132 1 0 0 0 0 31 53 1 0 0 0 0 132133 1 0 0 0 0 1 2 2 0 0 0 0 132134 1 0 0 0 0 15 16 2 0 0 0 0 66135 1 0 0 0 0 2 3 1 0 0 0 0 135136 2 0 0 0 0 M END
Chemical Structures, InChI	InChI=1S/C99H140N20O17/c1-51(2)37-73(109-86(123)59(17)107-81(122)49-105-96(133)82(55(9)10)106-50-121)89(126)108-60(18)87(124)117-84(57(13)14)98(135)119-85(58(15)16)99(136)118-83(56(11)12)97(134)116-80(44-64-48-104-72-34-26-22-30-68(64)72)95(132)112-76(40-54(7)8)92(129)115-79(43-63-47-103-71-33-25-21-29-67(63)71)94(131)111-75(39-53(5)6)91(128)114-78(42-62-46-102-70-32-24-20-28-66(62)70)93(130)110-74(38-52(3)4)90(127)113-77(88(125)100-35-36-120)41-61-45-101-69-31-23-19-27-65(61)69/h19-34,45-48,50-60,73-80,82-85,101-104,120H,35-44,49H2,1-18H3,(H,100,125)(H,105,133)(H,106,121)(H,107,122)(H,108,126)(H,109,123)(H,110,130)(H,111,131)(H,112,132)(H,113,127)(H,114,128)(H,115,129)(H,116,134)(H,117,124)(H,118,136)(H,119,135)/t59-,60-,73+,74+,75+,76+,77-,78-,79-,80-,82-,83+,84+,85-/m0/s1
Chemical Structure, InChI Key	ZWCXYZRRTRDGQE-LUPIJMBPSA-N

Molecular Bond Types

Product Information
Product Type	INDEXING - SUBSTANCE	Item Code (Source)	5IE62321P4

Labeler - Food and Drug Administration (927645523)

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