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[FOOD AND DRUG ADMINISTRATION]
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Set ID	1de60c68-f9ef-4608-b973-125f0eeeb166
Category	Indexing - Substance
Packager	Food and Drug Administration
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Product Number
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INGREDIENTS AND APPEARANCE

(2P2XBJ508X)

Substance Information
Mapping	Definition Hash:	5aa704bc-c937-f501-6899-13397838fba8

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415372D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 6 0 0 0 44 45 1 0 0 0 0 34 46 1 1 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 6 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 6 0 0 0 16 17 1 0 0 0 0 6 18 1 1 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 6 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 6 0 0 0 72 73 1 0 0 0 0 62 74 1 1 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 6 0 0 0 84 85 1 0 0 0 0 6 86 1 0 0 0 0 11 87 1 0 0 0 0 23 88 1 0 0 0 0 34 89 1 0 0 0 0 39 90 1 0 0 0 0 51 91 1 0 0 0 0 62 92 1 0 0 0 0 67 93 1 0 0 0 0 79 94 1 0 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t3*16-,17-,18-;/m111./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-APDQXAGXSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415372D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 6 0 0 0 34 89 1 1 0 0 0 39 90 1 6 0 0 0 51 91 1 6 0 0 0 62 92 1 1 0 0 0 67 93 1 6 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t3*16-,17-,18-;/m000./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-DJJKNWPESA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415372D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 1 0 0 0 34 89 1 6 0 0 0 39 90 1 1 0 0 0 51 91 1 1 0 0 0 62 92 1 6 0 0 0 67 93 1 1 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;2*16-,17-,18-;/m011./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-DITCNAFTSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415372D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 6 0 0 0 34 89 1 1 0 0 0 39 90 1 6 0 0 0 51 91 1 6 0 0 0 62 92 1 1 0 0 0 67 93 1 6 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;2*16-,17-,18-;/m100./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-MHGRFKFBSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415372D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 1 0 0 0 34 89 1 6 0 0 0 39 90 1 1 0 0 0 51 91 1 1 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18-;2*16-,17-,18-;/m111./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-MXXMCVNJSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415372D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 6 0 0 0 34 89 1 1 0 0 0 39 90 1 6 0 0 0 51 91 1 6 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18-;2*16-,17-,18-;/m000./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-GMBWEFLDSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415372D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 1 0 0 0 34 89 1 6 0 0 0 39 90 1 1 0 0 0 51 91 1 1 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17-,18+;2*16-,17-,18-;/m011./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-YZTSYNJXSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415372D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 6 0 0 0 34 89 1 1 0 0 0 39 90 1 6 0 0 0 51 91 1 6 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17-,18+;2*16-,17-,18-;/m100./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-MGSPEKCPSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415372D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 1 0 0 0 34 89 1 6 0 0 0 39 90 1 1 0 0 0 51 91 1 1 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17-,18+;2*16-,17-,18-;/m111./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-CHKQPKBJSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415372D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 6 0 0 0 34 89 1 1 0 0 0 39 90 1 6 0 0 0 51 91 1 6 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17-,18+;2*16-,17-,18-;/m000./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-KNJSAVFFSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415372D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 1 0 0 0 34 89 1 6 0 0 0 39 90 1 1 0 0 0 51 91 1 1 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18-;2*16-,17-,18-;/m011./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-BQWGNTGOSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415372D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 6 0 0 0 34 89 1 1 0 0 0 39 90 1 6 0 0 0 51 91 1 6 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18-;2*16-,17-,18-;/m100./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-IBRDQFKVSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415372D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 1 0 0 0 34 89 1 6 0 0 0 39 90 1 1 0 0 0 51 91 1 1 0 0 0 62 92 1 1 0 0 0 67 93 1 6 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;2*16-,17-,18-;/m111./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-VJHZUWNESA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415372D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 6 0 0 0 34 89 1 1 0 0 0 39 90 1 6 0 0 0 51 91 1 6 0 0 0 62 92 1 6 0 0 0 67 93 1 1 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;2*16-,17-,18-;/m000./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-MQMHEMPDSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415372D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 1 0 0 0 34 89 1 6 0 0 0 39 90 1 1 0 0 0 51 91 1 1 0 0 0 62 92 1 1 0 0 0 67 93 1 6 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t3*16-,17-,18-;/m110./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-RGJZOIFDSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415372D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 6 0 0 0 34 89 1 1 0 0 0 39 90 1 6 0 0 0 51 91 1 6 0 0 0 62 92 1 6 0 0 0 67 93 1 1 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t3*16-,17-,18-;/m100./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-RQSCSYNQSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415372D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 1 0 0 0 34 89 1 6 0 0 0 39 90 1 1 0 0 0 51 91 1 6 0 0 0 62 92 1 6 0 0 0 67 93 1 1 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t2*16-,17+,18+;16-,17-,18-;/m001./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-MXRCIJESSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415372D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 6 0 0 0 34 89 1 1 0 0 0 39 90 1 6 0 0 0 51 91 1 1 0 0 0 62 92 1 1 0 0 0 67 93 1 6 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t2*16-,17+,18+;16-,17-,18-;/m110./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-BWNFYGEASA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415372D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 1 0 0 0 34 89 1 6 0 0 0 39 90 1 1 0 0 0 51 91 1 6 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;16-,17+,18-;16-,17-,18-;/m011./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-WKYHLBAKSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415372D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 6 0 0 0 34 89 1 1 0 0 0 39 90 1 6 0 0 0 51 91 1 1 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;16-,17+,18-;16-,17-,18-;/m100./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-ZSQUXSHZSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415372D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 1 0 0 0 34 89 1 6 0 0 0 39 90 1 1 0 0 0 51 91 1 6 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;16-,17-,18+;16-,17-,18-;/m001./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-XYDISFAGSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415372D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 6 0 0 0 34 89 1 1 0 0 0 39 90 1 6 0 0 0 51 91 1 1 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;16-,17-,18+;16-,17-,18-;/m110./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-DCZJLZJKSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415372D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 1 0 0 0 34 89 1 6 0 0 0 39 90 1 1 0 0 0 51 91 1 6 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;16-,17-,18+;16-,17-,18-;/m011./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-HZKYWTPXSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415372D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 6 0 0 0 34 89 1 1 0 0 0 39 90 1 6 0 0 0 51 91 1 1 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;16-,17-,18+;16-,17-,18-;/m100./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-ZKPAFKSKSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415372D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 1 0 0 0 34 89 1 6 0 0 0 39 90 1 1 0 0 0 51 91 1 6 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;16-,17+,18-;16-,17-,18-;/m001./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-RRVBZRRESA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415372D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 6 0 0 0 34 89 1 1 0 0 0 39 90 1 6 0 0 0 51 91 1 1 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;16-,17+,18-;16-,17-,18-;/m110./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-AXDPEFKDSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415372D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 1 0 0 0 34 89 1 6 0 0 0 39 90 1 1 0 0 0 51 91 1 6 0 0 0 62 92 1 1 0 0 0 67 93 1 6 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t2*16-,17+,18+;16-,17-,18-;/m101./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-GLEHWCFDSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415372D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 6 0 0 0 34 89 1 1 0 0 0 39 90 1 6 0 0 0 51 91 1 1 0 0 0 62 92 1 6 0 0 0 67 93 1 1 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t2*16-,17+,18+;16-,17-,18-;/m100./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-GHVSQWMASA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415372D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 1 0 0 0 34 89 1 6 0 0 0 39 90 1 1 0 0 0 51 91 1 6 0 0 0 62 92 1 1 0 0 0 67 93 1 6 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;2*16-,17-,18-;/m010./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-MMANJBMHSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415372D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 6 0 0 0 34 89 1 1 0 0 0 39 90 1 6 0 0 0 51 91 1 1 0 0 0 62 92 1 6 0 0 0 67 93 1 1 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;2*16-,17-,18-;/m110./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-PBBAIZDOSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415372D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 1 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 1 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t2*16-,17+,18-;16-,17-,18-;/m111./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-GBHAIFTASA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 6 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 6 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t2*16-,17+,18-;16-,17-,18-;/m000./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-KZLSPSAMSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 1 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 1 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18-;16-,17-,18+;16-,17-,18-;/m101./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-PPOKPUSRSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 6 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 6 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18-;16-,17-,18+;16-,17-,18-;/m010./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-ZVPFGYGWSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 1 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 1 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18-;16-,17-,18+;16-,17-,18-;/m111./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-GVVYZSGTSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 6 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 6 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18-;16-,17-,18+;16-,17-,18-;/m000./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-LKGSGCJDSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 1 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 1 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t2*16-,17+,18-;16-,17-,18-;/m101./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-PQKFBRPOSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 6 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 6 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t2*16-,17+,18-;16-,17-,18-;/m100./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-IZHJLADXSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 1 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 1 0 0 0 62 92 1 1 0 0 0 67 93 1 6 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;16-,17+,18-;16-,17-,18-;/m111./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-AUKQWHIVSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 6 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 6 0 0 0 62 92 1 6 0 0 0 67 93 1 1 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;16-,17+,18-;16-,17-,18-;/m000./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-AFQCWIOISA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 1 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 1 0 0 0 62 92 1 1 0 0 0 67 93 1 6 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18-;2*16-,17-,18-;/m110./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-TYHOEBCASA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 6 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 6 0 0 0 62 92 1 6 0 0 0 67 93 1 1 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18-;2*16-,17-,18-;/m010./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-AVHQVOBUSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 1 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 6 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t2*16-,17-,18+;16-,17-,18-;/m001./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-LNAVBWJVSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 6 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 1 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t2*16-,17-,18+;16-,17-,18-;/m110./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-JGZNTNIYSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 1 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 6 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t2*16-,17-,18+;16-,17-,18-;/m101./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-XWJUEKESSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 6 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 1 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t2*16-,17-,18+;16-,17-,18-;/m100./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-ILWHZKPPSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 1 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 6 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18-;16-,17-,18+;16-,17-,18-;/m001./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-KPMDAHAKSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 6 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 1 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18-;16-,17-,18+;16-,17-,18-;/m110./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-CGHYBTTASA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 1 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 6 0 0 0 62 92 1 1 0 0 0 67 93 1 6 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;16-,17-,18+;16-,17-,18-;/m101./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-JKNJVPFFSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 6 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 1 0 0 0 62 92 1 6 0 0 0 67 93 1 1 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;16-,17-,18+;16-,17-,18-;/m010./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-OSDPRBQCSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 1 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 6 0 0 0 62 92 1 1 0 0 0 67 93 1 6 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17-,18+;2*16-,17-,18-;/m010./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-KPMMKZFISA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 6 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 1 0 0 0 62 92 1 6 0 0 0 67 93 1 1 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17-,18+;2*16-,17-,18-;/m110./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-CHNMJDMUSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 1 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 1 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t2*16-,17-,18+;16-,17-,18-;/m111./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-DWHDTYAWSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 6 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 6 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t2*16-,17-,18+;16-,17-,18-;/m000./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-ILKOIILNSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 1 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 1 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18-;16-,17-,18+;16-,17-,18-;/m011./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-KWXQUHHXSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 6 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 6 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18-;16-,17-,18+;16-,17-,18-;/m100./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-UOOTYFGPSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 1 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 1 0 0 0 62 92 1 1 0 0 0 67 93 1 6 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;16-,17-,18+;16-,17-,18-;/m111./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-LIZSEQFYSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 6 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 6 0 0 0 62 92 1 6 0 0 0 67 93 1 1 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;16-,17-,18+;16-,17-,18-;/m000./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-GPPDBYQDSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 1 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 6 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t2*16-,17+,18-;16-,17-,18-;/m001./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-AADPOTGBSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 6 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 1 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t2*16-,17+,18-;16-,17-,18-;/m110./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-CHENVPONSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 1 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 6 0 0 0 62 92 1 1 0 0 0 67 93 1 6 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;16-,17+,18-;16-,17-,18-;/m101./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-FYNOTNBGSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 6 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 1 0 0 0 62 92 1 6 0 0 0 67 93 1 1 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;16-,17+,18-;16-,17-,18-;/m010./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-AYOVXRFOSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 1 0 0 0 34 89 1 1 0 0 0 39 90 1 6 0 0 0 51 91 1 1 0 0 0 62 92 1 1 0 0 0 67 93 1 6 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t2*16-,17+,18+;16-,17-,18-;/m111./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-HQWSRSQBSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 6 0 0 0 34 89 1 6 0 0 0 39 90 1 1 0 0 0 51 91 1 6 0 0 0 62 92 1 6 0 0 0 67 93 1 1 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t2*16-,17+,18+;16-,17-,18-;/m000./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-WCFBAGBOSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 6 0 0 0 34 89 1 6 0 0 0 39 90 1 1 0 0 0 51 91 1 6 0 0 0 62 92 1 6 0 0 0 67 93 1 1 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t3*16-,17+,18+;/m000./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-BLVQTGPUSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 1 0 0 0 34 89 1 1 0 0 0 39 90 1 6 0 0 0 51 91 1 1 0 0 0 62 92 1 1 0 0 0 67 93 1 6 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t3*16-,17+,18+;/m111./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-OOEIQILOSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 6 0 0 0 34 89 1 6 0 0 0 39 90 1 1 0 0 0 51 91 1 6 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t2*16-,17+,18+;16-,17+,18-;/m001./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-BYYKMOPESA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 1 0 0 0 34 89 1 1 0 0 0 39 90 1 6 0 0 0 51 91 1 1 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t2*16-,17+,18+;16-,17+,18-;/m110./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-VAOMBNGQSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 6 0 0 0 34 89 1 6 0 0 0 39 90 1 1 0 0 0 51 91 1 6 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t2*16-,17+,18+;16-,17-,18+;/m000./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-QSMBRZDTSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 1 0 0 0 34 89 1 1 0 0 0 39 90 1 6 0 0 0 51 91 1 1 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t2*16-,17+,18+;16-,17-,18+;/m111./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-HAXATTNPSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 6 0 0 0 34 89 1 6 0 0 0 39 90 1 1 0 0 0 51 91 1 6 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t2*16-,17+,18+;16-,17-,18+;/m001./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-UAOKNIAOSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 1 0 0 0 34 89 1 1 0 0 0 39 90 1 6 0 0 0 51 91 1 1 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t2*16-,17+,18+;16-,17-,18+;/m110./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-ZLUKLXJZSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 6 0 0 0 34 89 1 6 0 0 0 39 90 1 1 0 0 0 51 91 1 6 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t2*16-,17+,18+;16-,17+,18-;/m000./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-VIVQQUQFSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 1 0 0 0 34 89 1 1 0 0 0 39 90 1 6 0 0 0 51 91 1 1 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t2*16-,17+,18+;16-,17+,18-;/m111./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-GJRKENONSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 6 0 0 0 34 89 1 6 0 0 0 39 90 1 1 0 0 0 51 91 1 6 0 0 0 62 92 1 1 0 0 0 67 93 1 6 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t3*16-,17+,18+;/m100./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-LYDCCODHSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 1 0 0 0 34 89 1 1 0 0 0 39 90 1 6 0 0 0 51 91 1 1 0 0 0 62 92 1 6 0 0 0 67 93 1 1 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t3*16-,17+,18+;/m110./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-RBSADXHHSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 6 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 1 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;2*16-,17+,18-;/m011./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-HIESEZCVSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 1 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 6 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;2*16-,17+,18-;/m100./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-CWXBCOLQSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 6 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 1 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;16-,17+,18-;16-,17-,18+;/m010./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-FFQOJTJRSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 1 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 6 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;16-,17+,18-;16-,17-,18+;/m101./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-FCCSYDDRSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 6 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 1 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;16-,17+,18-;16-,17-,18+;/m011./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-NRWXTISMSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 1 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 6 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;16-,17+,18-;16-,17-,18+;/m100./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-MMGGYHDPSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 6 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 1 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;2*16-,17+,18-;/m010./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-YCXGTSLZSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 1 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 6 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;2*16-,17+,18-;/m110./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-PGVSHDRGSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 6 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 1 0 0 0 62 92 1 1 0 0 0 67 93 1 6 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t2*16-,17+,18+;16-,17+,18-;/m101./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-SXFUNDRESA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 1 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 6 0 0 0 62 92 1 6 0 0 0 67 93 1 1 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t2*16-,17+,18+;16-,17+,18-;/m100./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-JPKGLRBGSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 6 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 6 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;2*16-,17-,18+;/m000./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-GEPCADKASA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 1 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 1 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;2*16-,17-,18+;/m111./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-XYYFYSFLSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 6 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 6 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;2*16-,17-,18+;/m010./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-PVMWHMKDSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 1 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 1 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;2*16-,17-,18+;/m110./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-DFVAKPOESA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 6 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 6 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;16-,17+,18-;16-,17-,18+;/m000./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-YIFNYQJMSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 1 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 1 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;16-,17+,18-;16-,17-,18+;/m111./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-HYFBJGRHSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 6 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 6 0 0 0 62 92 1 1 0 0 0 67 93 1 6 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t2*16-,17+,18+;16-,17-,18+;/m100./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-QOOGUERYSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 1 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 1 0 0 0 62 92 1 6 0 0 0 67 93 1 1 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t2*16-,17+,18+;16-,17-,18+;/m101./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-PJCDDDQKSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 6 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 1 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;2*16-,17-,18+;/m011./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-ZTHGOSCRSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 1 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 6 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;2*16-,17-,18+;/m100./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-AUAOLVKFSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 6 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 1 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;16-,17+,18-;16-,17-,18+;/m001./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-MFYZBJBXSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 1 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 6 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;16-,17+,18-;16-,17-,18+;/m110./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-CHIZZZOKSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 1 0 0 0 23 88 1 6 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 6 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;2*16-,17+,18-;/m000./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-OFBSBAJESA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 6 0 0 0 23 88 1 1 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 1 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18+;2*16-,17+,18-;/m111./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-LHNAITRHSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 6 0 0 0 23 88 1 1 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 1 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t3*16-,17+,18-;/m111./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-LTPMWUNUSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 1 0 0 0 23 88 1 6 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 6 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t3*16-,17+,18-;/m000./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-FQJLWYBOSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 6 0 0 0 23 88 1 1 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 1 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t2*16-,17+,18-;16-,17-,18+;/m110./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-SPDUPGFDSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 1 0 0 0 23 88 1 6 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 6 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t2*16-,17+,18-;16-,17-,18+;/m001./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-BSZHNEGLSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 6 0 0 0 23 88 1 1 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 1 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t2*16-,17+,18-;16-,17-,18+;/m111./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-VSQUYEKBSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 1 0 0 0 23 88 1 6 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 6 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t2*16-,17+,18-;16-,17-,18+;/m000./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-UUPMAFJSSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 6 0 0 0 23 88 1 1 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 1 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t3*16-,17+,18-;/m110./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-OGABOGESSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 1 0 0 0 23 88 1 6 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 6 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t3*16-,17+,18-;/m100./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-PFAIMTHCSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 6 0 0 0 23 88 1 1 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 6 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18-;2*16-,17-,18+;/m100./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-ARVUQNKJSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 1 0 0 0 23 88 1 6 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 1 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18-;2*16-,17-,18+;/m011./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-BGZMXQROSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 6 0 0 0 23 88 1 1 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 6 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18-;2*16-,17-,18+;/m110./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-IGZGMSLGSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 1 0 0 0 23 88 1 6 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 1 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18-;2*16-,17-,18+;/m010./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-XITKTGTJSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 6 0 0 0 23 88 1 1 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 6 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t2*16-,17+,18-;16-,17-,18+;/m100./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-BZORMQSKSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 1 0 0 0 23 88 1 6 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 1 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t2*16-,17+,18-;16-,17-,18+;/m101./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-VHISJAFZSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 6 0 0 0 23 88 1 1 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 1 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18-;2*16-,17-,18+;/m111./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-TZHBWKLBSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415382D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 1 0 0 0 23 88 1 6 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 6 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t16-,17+,18-;2*16-,17-,18+;/m000./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-HTRKCRHVSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415392D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 6 0 0 0 23 88 1 6 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 6 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t3*16-,17-,18+;/m000./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-GOTFHFKPSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415392D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 1 0 0 0 23 88 1 1 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 1 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t3*16-,17-,18+;/m111./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-ZTKMBKOZSA-K

Moiety (mixture component)

Name

Quantity

Undefined not 0

Part1Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415392D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 6 0 0 0 11 87 1 6 0 0 0 23 88 1 6 0 0 0 34 89 1 6 0 0 0 39 90 1 6 0 0 0 51 91 1 6 0 0 0 62 92 1 1 0 0 0 67 93 1 1 0 0 0 79 94 1 1 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t3*16-,17-,18+;/m100./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-OKAMJZOUSA-K

Part2Moiety (mixture component)

Name

Quantity

Moiety Characteristics
Chemical Structure, MOLFILE	C60H111AlO21S3 -FDASRS-04301415392D 94 90 0 0 0 0 0 0 0 0999 V2000 13.3206 -3.1000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -4.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -4.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -3.2708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9018 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3101 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4434 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0893 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7393 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -3.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 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 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 62 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 79 84 1 0 0 0 0 84 85 1 0 0 0 0 6 86 1 1 0 0 0 11 87 1 1 0 0 0 23 88 1 1 0 0 0 34 89 1 1 0 0 0 39 90 1 1 0 0 0 51 91 1 1 0 0 0 62 92 1 6 0 0 0 67 93 1 6 0 0 0 79 94 1 6 0 0 0 M CHG 4 1 3 4 -1 32 -1 60 -1 M STY 1 1 MUL M SLB 1 1 1 M SAL 1 8 2 3 4 5 6 7 8 9 M SAL 1 8 10 11 12 13 14 15 16 17 M SAL 1 8 18 19 20 21 22 23 24 25 M SAL 1 8 26 27 28 29 30 31 32 33 M SAL 1 8 34 35 36 37 38 39 40 41 M SAL 1 8 42 43 44 45 46 47 48 49 M SAL 1 8 50 51 52 53 54 55 56 57 M SAL 1 8 58 59 60 61 62 63 64 65 M SAL 1 8 66 67 68 69 70 71 72 73 M SAL 1 8 74 75 76 77 78 79 80 81 M SAL 1 8 82 83 84 85 86 87 88 89 M SAL 1 5 90 91 92 93 94 M SPA 1 8 2 3 4 5 6 7 8 9 M SPA 1 8 10 11 12 13 14 15 16 17 M SPA 1 8 18 19 20 21 22 23 24 25 M SPA 1 7 26 27 28 29 86 87 88 M SMT 1 3 M SDI 1 4 -0.5500 -5.2600 -0.5500 -1.3000 M SDI 1 4 12.2300 -1.3000 12.2300 -5.2600 M END
Chemical Structures, InChI	InChI=1S/3C20H38O7S.Al/c31-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h316-18H,5-15H2,1-4H3,(H,23,24,25);/q;;;+3/p-3/t3*16-,17-,18+;/m110./s1
Chemical Structure, InChI Key	XHHAPTGXORWTEA-KVLKOWCWSA-K

Molecular Bond Types

Product Information
Product Type	INDEXING - SUBSTANCE	Item Code (Source)	2P2XBJ508X

Labeler - Food and Drug Administration (927645523)

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