119034 -OEChem-04262404032D 83 87 0 1 0 0 0 0 0999 V2000 2.5357 -1.9563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5519 0.1353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 -3.7342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4608 1.1302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6064 -0.3764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 -0.4039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1968 0.0961 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2868 -0.4108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9288 0.0961 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2787 -1.4524 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0789 -1.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -1.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.0021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8228 1.6307 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 1.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 0.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8228 -0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7288 1.1169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7056 -1.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7288 0.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -1.4596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 1.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -0.3747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2945 0.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2709 -0.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7977 2.7154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6726 1.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7288 3.2723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8467 -2.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8466 -2.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6726 2.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5987 0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9222 3.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7173 4.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 0.5211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -2.3024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -2.0258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -1.3300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -2.4492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -2.4461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0786 2.0415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 1.6787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.9884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 0.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 0.6353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4182 -0.9084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2164 -0.9176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2306 -1.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1041 -1.6449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1805 -0.7715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9379 -0.5084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3397 0.1813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -2.0796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 2.2161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8722 -0.6795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 0.5844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 1.2092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 0.5940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6884 -1.0557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4830 -1.4262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8535 -0.6315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2674 2.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8817 1.0684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2835 1.7582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2628 3.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3702 -2.4734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3732 -3.2704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 -3.1783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -3.4019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3824 -2.5541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2835 2.6310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8817 3.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2218 3.7414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3794 3.4982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6226 2.6558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 0.7553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3372 4.2794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7101 4.8922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0973 4.2651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -4.2723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0001 0.8244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22 1 1 1 0 0 0 1 77 1 0 0 0 0 24 2 1 6 0 0 0 2 78 1 0 0 0 0 3 30 1 0 0 0 0 3 82 1 0 0 0 0 4 33 1 0 0 0 0 4 83 1 0 0 0 0 5 33 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 20 1 1 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 36 1 6 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 25 1 1 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 9 26 1 6 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 6 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 23 2 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 22 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 1 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 15 42 1 1 0 0 0 16 23 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 24 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 19 33 1 1 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 29 1 0 0 0 0 27 34 1 1 0 0 0 27 63 1 0 0 0 0 28 32 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 32 1 0 0 0 0 29 35 1 6 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 M END > 119034 > 1 > 930 > 5 > 4 > 2 > AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAADAAAAAGgAACAAADxSggAICCAAAAgCIAiDSCAAAAAAgAAAACAEAAAgBEBIAAQAAQAAFgAAJAAPIyPCPgAAAAAAAAADAAAYAADCAAAAAAAAAAA== > (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-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,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-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,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-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,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-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,9R,10R,11R,12aR,14bS)-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10,11-bis(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,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-methylol-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid > InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 > JXSVIVRDWWRQRT-UYDOISQJSA-N > 5.7 > 488.35017463 > C30H48O5 > 488.7 > CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)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(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O > 98 > 488.35017463 > 0 > 35 > 12 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 22 1 5 10 37 6 14 31 5 15 42 5 19 33 5 24 2 6 27 34 5 29 35 6 6 20 5 7 36 6 8 25 5 9 26 6 $$$$