10114 Wcorina 10100417203D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 80 84 0 1 0 0 0 0 0999 V2000 2.4171 0.2530 1.4018 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7815 -5.1416 2.8422 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3102 -11.3515 -0.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9049 -10.0178 0.9361 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8070 -3.6047 0.3942 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6197 -2.7284 1.4240 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3971 -3.9196 0.8679 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3865 -4.8257 -0.3389 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6830 -1.6088 0.3896 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8694 -2.3689 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2918 -6.0478 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1361 -1.1912 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2410 -0.4360 0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1918 -7.2479 0.2918 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6100 -6.7637 0.0051 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8008 -4.5294 -0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 -3.1563 1.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5808 -5.7914 -1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4743 -5.0688 1.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7203 -3.3743 1.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6652 -0.8807 0.9548 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1398 -2.2940 2.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 -1.9584 2.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5289 -5.0669 -1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6520 -8.0716 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4143 -6.1526 1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5230 -7.9489 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5645 -9.2544 -1.1911 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9812 -8.7615 -1.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3376 0.3694 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2724 0.5240 1.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1637 -6.0596 1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0275 -9.9637 -2.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5688 -10.2352 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7994 -4.2787 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3602 -2.0761 -0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4057 -2.5480 -1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9133 -2.0827 -0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6213 -0.9232 1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1859 -0.3393 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1985 -7.8564 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3726 -3.9324 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7250 -3.9211 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9139 -3.9434 2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2182 -3.5278 0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1304 -6.2727 -2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6088 -5.5133 -1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4134 -2.4657 2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7522 -3.2705 1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6426 -4.2235 2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1355 -1.2723 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3292 -3.1746 3.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3966 -1.6637 3.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0658 -1.7329 2.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3348 -1.5608 2.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7234 -2.2923 2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4978 -5.2570 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9144 -5.9290 -2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5652 -4.1863 -2.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5759 -7.4503 -1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6550 -8.4450 -0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3985 -7.0599 2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6196 -8.5744 0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5163 -7.5658 -0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6329 -9.6230 -1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9740 -8.1449 -2.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6537 0.7232 -0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0009 1.2225 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7337 -0.2710 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2672 0.0234 2.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3729 1.4015 1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 0.8319 1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5297 -5.2083 1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1771 -5.7117 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1777 -6.7581 2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0140 -10.3174 -2.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6692 -10.8113 -2.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0187 -9.2655 -3.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3336 0.0503 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2807 -11.9514 0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 21 1 1 0 0 0 0 1 79 1 0 0 0 0 2 19 2 0 0 0 0 3 34 1 0 0 0 0 3 80 1 0 0 0 0 4 34 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 22 1 0 0 0 0 7 19 1 0 0 0 0 7 35 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 26 2 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 21 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 23 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 26 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 28 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 27 29 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 M END > 10114 > 1 > 965 > 4 > 2 > 1 > AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAADAAAAAGgAACAAADxSggAICCAAAAgCIAqDSCAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEgAAIAQOIyPCPgAAAAAAAAADAAAYAADAAAAAAAAAAAA== > (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid > (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid > (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid > (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxidanyl-13-oxidanylidene-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid > (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-13-keto-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid > InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 > MPDGHEJMBKOTSU-YKLVYJNSSA-N > 6.4 > 470.33961 > C30H46O4 > 470.68384 > CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C > C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O > 74.6 > 470.33961 > 0 > 34 > 9 > 0 > 0 > 0 > 0 > 1 > 5 > 1 5 255 > 21 1 5 14 41 5 15 32 5 28 33 6 5 20 5 6 22 5 7 35 6 8 24 6 9 36 6 $$$$