64945 -OEChem-05092414412D 81 85 0 1 0 0 0 0 0999 V2000 2.5357 -2.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4608 0.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6064 -1.0775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 -1.1050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1968 -0.6051 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2868 -1.1119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9288 -0.6051 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2787 -2.1535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0789 -2.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8228 0.9296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 0.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8228 -1.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7288 0.4158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7288 -0.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7056 -1.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 0.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -2.1607 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2945 -0.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -1.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7977 2.0143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2709 -1.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6726 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7288 2.5712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8467 -3.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8466 -3.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6726 2.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5987 -0.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9222 2.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7173 3.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -0.1801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -3.0035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -2.7270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -2.0311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -3.1503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -3.1472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0786 1.3404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 0.9776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.2873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4182 -1.6095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2164 -1.6187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -0.0812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -0.0658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9379 -1.2096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3397 -0.5198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2306 -2.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1041 -2.3460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1805 -1.4726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 1.5150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -2.7807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -0.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 0.5081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -0.1071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -0.4905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -1.1771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2674 1.6930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6884 -1.7568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4830 -2.1273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8535 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8817 0.3673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2835 1.0571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2628 2.8864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3085 -3.2632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5387 -4.1093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 -3.8791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 -3.8794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -4.1030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3824 -3.2553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2835 1.9299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8817 2.6197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2218 3.0403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3794 2.7971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6226 1.9547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3372 3.5783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7101 4.1911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0973 3.5640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0001 0.1233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21 1 1 1 0 0 0 1 77 1 0 0 0 0 2 31 1 0 0 0 0 2 81 1 0 0 0 0 3 31 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 19 1 1 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 34 1 6 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 22 1 1 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 6 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 35 1 6 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 20 2 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 21 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 13 40 1 1 0 0 0 14 20 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 23 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 17 31 1 1 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 27 1 0 0 0 0 24 32 1 1 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 30 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 30 1 0 0 0 0 27 33 1 6 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 M END > 64945 > 1 > 874 > 3 > 2 > 1 > AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAADAAAAAGgAACAAADxSggAICCAAAAgCIAiDSCAAAAAAgAAAACAEAAAgAEBIAAQAAQAAEgAAIAAOIyPCPgAAAAAAAAADAAAYAADAAAAAAAAAAAA== > (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid > (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid > (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid > (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid > (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxidanyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid > (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid > InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 > WCGUUGGRBIKTOS-GPOJBZKASA-N > 7.3 > 456.36034539 > C30H48O3 > 456.7 > CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)O > C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O > 57.5 > 456.36034539 > 0 > 33 > 10 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 21 1 5 13 40 5 17 31 5 24 32 5 27 33 6 4 19 5 5 34 6 6 22 5 7 25 6 8 35 6 $$$$