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0 -4.7580 -0.1739 -2.0595 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2441 -0.5318 -2.0275 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9444 -1.0655 0.4149 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5487 -1.5315 -0.9118 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1345 -2.1025 1.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 -2.9488 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4672 -1.7494 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6172 0.4962 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3122 0.3630 2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3703 -1.5863 2.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5481 -0.1107 3.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5943 -2.7402 -1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2512 -3.5498 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1484 -3.2769 2.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9409 -1.9042 3.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0665 0.9206 0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5416 0.3731 1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0301 -3.3892 -1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6209 -2.2492 -2.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1966 -0.9202 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6798 -2.2896 -0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8456 0.6962 -0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7120 0.2354 -2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1628 -0.4734 -2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7076 -0.3087 -3.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2889 -0.9116 -2.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8363 -2.7663 -3.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2900 -2.9104 -1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3609 -0.0108 -0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5645 0.2172 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7260 -1.4071 0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 -2.6909 2.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4284 -3.5548 3.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3507 0.8638 -0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0070 1.2878 1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8719 2.7804 -1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0020 2.7027 -1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3628 3.0786 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2382 3.9430 1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1052 4.2364 2.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6038 5.1257 1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7438 1.1008 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1331 3.2196 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9847 4.7767 -1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1731 -1.0000 -2.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8616 0.3683 -1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1562 4.1869 2.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4066 -0.1272 0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1564 -2.5189 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0620 1.6994 -2.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1942 -2.2987 1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6324 -3.0413 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0707 -1.9246 -3.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3169 -0.7924 -0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6711 -2.2878 3.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 34 1 0 0 0 0 2 32 1 0 0 0 0 2 76 1 0 0 0 0 3 32 2 0 0 0 0 4 34 1 0 0 0 0 4 37 1 0 0 0 0 5 35 1 0 0 0 0 5 40 1 0 0 0 0 6 36 1 0 0 0 0 6 83 1 0 0 0 0 7 38 1 0 0 0 0 7 84 1 0 0 0 0 8 40 1 0 0 0 0 8 43 1 0 0 0 0 9 39 1 0 0 0 0 9 87 1 0 0 0 0 10 41 1 0 0 0 0 10 90 1 0 0 0 0 11 42 1 0 0 0 0 11 93 1 0 0 0 0 12 44 1 0 0 0 0 12 94 1 0 0 0 0 13 45 1 0 0 0 0 13 95 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 16 28 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 26 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 27 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 29 1 0 0 0 0 24 31 1 0 0 0 0 24 32 1 0 0 0 0 25 30 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 27 33 2 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 30 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 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 35 1 0 0 0 0 34 74 1 0 0 0 0 35 36 1 0 0 0 0 35 75 1 0 0 0 0 36 38 1 0 0 0 0 36 77 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 78 1 0 0 0 0 38 79 1 0 0 0 0 39 80 1 0 0 0 0 39 81 1 0 0 0 0 40 41 1 0 0 0 0 40 82 1 0 0 0 0 41 42 1 0 0 0 0 41 85 1 0 0 0 0 42 44 1 0 0 0 0 42 86 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 88 1 0 0 0 0 44 89 1 0 0 0 0 45 91 1 0 0 0 0 45 92 1 0 0 0 0 M END > DB12434 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OMHUCGDTACNQEX-OSHKXICASA-N/SDF?record_type=3d > C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13CC(=C)[C@@](C1)(CC[C@@H]23)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O > InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(40)41)19(31)6-10-32(15,14-31)45-27-25(23(38)21(36)17(13-34)43-27)44-26-24(39)22(37)20(35)16(12-33)42-26/h16-27,33-39H,1,4-14H2,2-3H3,(H,40,41)/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1 > OMHUCGDTACNQEX-OSHKXICASA-N > C32H50O13 > 642.739 > 642.32514167 > 13 > 95 > 67.25834273877436 > 0 > 8 > 0 > 0 > (1R,4S,5R,9S,10R,13S)-13-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid > -0.05 > 0.106859708000001 > -2.67 > 1 > 6 > -1 > 12.08984615946298 > 4.590477835538766 > -2.981083576687362 > 215.82999999999998 > 153.71830000000003 > 7 > 0 > 1.37e+00 g/l > (1R,4S,5R,9S,10R,13S)-13-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid > 0 $$$$