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Showing structure for BMDB0003240 ((3R,3'R,15-cis)-b,b-Carotene-3,3'-diol)
21769060 -OEChem-12272223123D 98 99 0 1 0 0 0 0 0999 V2000 10.6753 -5.7500 0.1031 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2775 -4.9069 1.1906 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4158 -2.0600 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5216 -2.1832 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6416 -3.5827 -0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1009 -3.5968 0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4640 -4.3626 0.3466 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0417 -4.6635 0.0159 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1622 -1.7768 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2964 -1.8602 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0482 -4.1736 0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1090 -4.2531 -1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5369 -2.7488 0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6859 -2.7962 -1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2933 -1.4613 -2.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6616 -1.4521 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6856 -1.1907 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1302 -2.0890 2.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7123 -0.3945 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8210 -0.4874 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2813 -2.5727 1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5260 -2.5429 -2.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4161 -0.0454 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5188 -0.1613 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8850 1.3178 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9669 1.1924 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8762 2.4567 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9473 2.3429 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5655 1.6050 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6458 1.4722 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9197 2.9027 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9979 2.7701 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5885 3.0832 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 2.9088 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8740 4.3635 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9197 4.1689 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7083 5.6193 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7130 5.4530 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5239 4.3380 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5712 4.2362 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6151 5.4685 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7275 5.4124 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9398 -3.9806 -1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6382 -3.7791 -1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7309 -3.5493 -0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7587 -3.9082 1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1935 -4.0450 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5237 -5.6122 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3514 -4.8156 0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0311 -4.5442 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2112 -4.8833 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6063 -4.4442 -2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1526 -1.7422 -2.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2556 -0.3664 -2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3868 -1.8175 -2.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7568 -1.7826 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5794 -1.7411 -0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6325 -0.3570 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9127 -1.1074 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4699 -0.1864 0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5989 -1.5233 0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2412 -2.6831 2.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9453 -2.4321 2.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9047 -1.0554 2.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4890 0.3606 0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5771 0.2886 -0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2031 -1.5904 2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3915 -2.7836 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2723 -3.2779 2.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5775 -2.8044 -1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4845 -1.5194 -2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6262 -3.1707 -2.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5818 -5.8533 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8965 -5.1693 1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6445 -0.8020 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7626 -0.9408 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5656 2.3494 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4650 3.4610 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4651 2.4442 1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5623 2.3240 -1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6125 2.2529 0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5267 3.3458 -0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8716 0.7633 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9578 0.6259 -0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5501 3.7807 0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6123 3.6588 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 2.1937 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0418 2.0125 -0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3300 5.6474 1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1216 6.5400 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3604 5.6667 -0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3578 5.4984 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3514 5.4937 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1441 6.3813 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0473 3.3607 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0457 3.2840 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0522 6.4616 0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2096 6.3834 0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 73 1 0 0 0 0 2 8 1 0 0 0 0 2 74 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 8 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 11 1 0 0 0 0 7 47 1 0 0 0 0 8 12 1 0 0 0 0 8 48 1 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 14 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 19 23 2 0 0 0 0 19 65 1 0 0 0 0 20 24 2 0 0 0 0 20 66 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 22 70 1 0 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 23 25 1 0 0 0 0 23 75 1 0 0 0 0 24 26 1 0 0 0 0 24 76 1 0 0 0 0 25 27 1 0 0 0 0 25 29 2 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 27 77 1 0 0 0 0 27 78 1 0 0 0 0 27 79 1 0 0 0 0 28 80 1 0 0 0 0 28 81 1 0 0 0 0 28 82 1 0 0 0 0 29 31 1 0 0 0 0 29 83 1 0 0 0 0 30 32 1 0 0 0 0 30 84 1 0 0 0 0 31 33 2 0 0 0 0 31 85 1 0 0 0 0 32 34 2 0 0 0 0 32 86 1 0 0 0 0 33 35 1 0 0 0 0 33 87 1 0 0 0 0 34 36 1 0 0 0 0 34 88 1 0 0 0 0 35 37 1 0 0 0 0 35 39 2 0 0 0 0 36 38 1 0 0 0 0 36 40 2 0 0 0 0 37 89 1 0 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 38 92 1 0 0 0 0 38 93 1 0 0 0 0 38 94 1 0 0 0 0 39 41 1 0 0 0 0 39 95 1 0 0 0 0 40 42 1 0 0 0 0 40 96 1 0 0 0 0 41 42 2 0 0 0 0 41 97 1 0 0 0 0 42 98 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21769060 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 28 49 45 47 17 34 31 4 39 51 50 41 38 42 22 33 43 7 2 32 30 18 52 36 44 24 21 8 25 16 14 26 23 19 20 40 11 48 3 46 10 27 13 35 29 5 37 9 6 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 52 1 -0.68 10 -0.14 11 0.14 12 0.14 13 -0.28 14 -0.28 19 -0.15 2 -0.68 20 -0.15 21 0.14 22 0.14 23 -0.15 24 -0.15 25 -0.14 26 -0.14 27 0.14 28 0.14 29 -0.15 3 0.14 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.14 36 -0.14 37 0.14 38 0.14 39 -0.15 4 0.14 40 -0.15 41 -0.15 42 -0.15 65 0.15 66 0.15 7 0.28 73 0.4 74 0.4 75 0.15 76 0.15 8 0.28 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 9 -0.14 95 0.15 96 0.15 97 0.15 98 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 27 hydrophobe 1 28 hydrophobe 1 37 hydrophobe 1 38 hydrophobe 3 3 15 16 hydrophobe 3 4 17 18 hydrophobe 6 3 5 7 9 11 13 rings 6 4 6 8 10 12 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 42 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 9 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 014C2B6400000001 > <PUBCHEM_MMFF94_ENERGY> 120.5461 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.899 > <PUBCHEM_SHAPE_FINGERPRINT> 11421887 45 8430307988175675390 12013929 27 18259982682195008197 13974486 7 18335976468679267096 15152005 1 18409728443905076884 15781502 145 8934997096583607452 2026 5 18337106869659679161 20609170 94 18410858786179909396 20982279 24 18041007288998783585 21362267 20 18195526987882557704 21987483 16 18342736343582682280 23569943 247 18412830188309961729 2835820 83 18411139142961350813 2851757 41 18411140238003983509 3430473 40 18411981352015678825 353859 58 18410007728237567450 44426701 170 18407760331039089538 > <PUBCHEM_SHAPE_MULTIPOLES> 852.6 62.36 11.34 1.17 2.66 5.96 -0.15 -114.39 -0.82 1.88 0.78 -0.33 -1.41 -0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 1731.102 > <PUBCHEM_SHAPE_VOLUME> 495.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0003240 ((3R,3'R,15-cis)-b,b-Carotene-3,3'-diol)
