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Showing structure for BMDB0000649 (Clionasterol)
457801 -OEChem-09232116273D 80 83 0 1 0 0 0 0 0999 V2000 8.0179 -1.3803 0.8035 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 1.1585 -0.1721 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3722 0.0569 -1.0229 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8993 0.1686 -1.0751 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4743 0.1105 0.3702 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7761 0.7810 -0.3919 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2088 0.9910 1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0485 0.2609 0.3731 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4123 0.0873 -2.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7431 1.0726 1.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8479 0.4395 -1.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4984 -0.9595 -1.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8108 1.8138 0.0312 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0010 2.5973 -0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6813 -0.6006 -0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5812 -0.2118 1.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9691 -1.1426 -1.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4739 1.7299 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1719 -0.8369 -0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2308 1.3006 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0982 -0.3827 1.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5968 -1.3227 0.7337 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6417 2.1500 1.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6159 -0.0581 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0065 -0.6190 -0.0763 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1905 -2.0992 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1333 0.3224 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1351 -2.2395 1.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2052 -3.0796 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5370 -0.1081 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1473 -0.9180 -0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1776 1.1198 -1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2499 -0.9032 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9409 -0.1489 0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1120 0.0227 1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 1.7558 1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3784 -0.8754 -2.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0217 0.8483 -3.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0411 2.1084 1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0424 0.8489 2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2111 1.2811 -2.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5220 -0.4060 -2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 -0.7462 -2.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0079 -1.9153 -1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6844 2.7432 -0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 2.8117 -0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4163 2.7874 -1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4235 3.3480 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1230 -1.1758 2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2817 0.4931 2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4706 -1.7619 -2.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1826 2.3760 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5590 1.8380 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0294 2.1388 -0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5071 -1.5680 -1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7037 0.0885 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9402 2.0629 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3642 1.2464 -1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5978 0.5910 1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3837 -0.7787 2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2158 -2.3354 0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8470 2.8798 1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4705 1.2603 2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5520 2.6282 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5537 0.0234 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8726 -0.7962 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0516 -0.6247 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3647 -0.4868 0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1853 -2.4288 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0878 0.4466 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9779 1.3194 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8830 -1.6133 2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1491 -1.9836 2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3438 -3.2754 2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5046 -4.1127 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1877 -2.9538 0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1837 -2.9542 -1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5966 -0.2966 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2554 0.6809 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8503 -1.0106 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 68 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 17 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 20 1 0 0 0 0 13 23 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 22 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 24 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 25 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 67 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 69 1 0 0 0 0 27 30 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 457801 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 1 8 3 7 2 4 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 12 0.14 15 -0.28 17 -0.29 19 0.14 22 0.28 51 0.15 68 0.4 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 23 hydrophobe 1 30 hydrophobe 3 26 28 29 hydrophobe 5 2 3 6 9 11 rings 6 13 20 24 25 26 27 hydrophobe 6 2 3 4 5 7 10 rings 6 4 5 8 12 15 17 rings 6 8 15 16 19 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0006FC4900000005 > <PUBCHEM_MMFF94_ENERGY> 91.1416 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.848 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17704065209792189696 10190206 1 11891324327379466575 10554248 39 9510919002353866017 106641 1 16271922723475472743 10670039 82 9223241736865547639 10693767 8 15502643880973140776 10763959 59 10737295640654947286 10906281 52 14117514393998577744 11135609 12 18202001045216770734 11646440 116 16630524029737526072 11796584 16 18260551160772476187 12035758 1 17561362889641544990 12166972 35 17458064867613624332 12236239 1 17168147797812134124 12422481 6 17560803268651684437 12643181 29 18408603670007321603 13540713 4 16915112702834798285 13690498 29 17022893541823638477 13782708 43 18334575737345326882 13811026 1 18059855056875643489 14068700 675 18259705618882211637 14251764 18 14692561131066679333 14294032 229 16589700155458305733 14849402 71 14907884024793449363 14955137 171 17989488545422136169 15119646 104 16588024585203591075 15183329 4 13190336860021825173 15188451 53 18334294271090153199 15238133 3 12103841246590043942 17913733 40 16487262058126457383 18608769 82 18131069359612375118 19611394 137 18131067147318901288 20028762 73 18113898252119837914 20105231 36 17131839738421047302 20281389 69 10087645892621653439 21267235 1 17275110484012186196 21424621 283 11383835965276814141 21623969 137 17560804324791749654 21637258 2 18113051640565366621 21756936 100 12895348898433083349 21781051 124 18059584590106140222 21792934 111 17775282734261068121 22122407 14 13182449031870469475 22224240 67 16343701028601249397 23559900 14 18262236754979393145 23569914 152 13193942102456220803 23576562 1 12252771234385365011 2838139 119 9799689264795543763 3004659 81 13695873627322843028 3009799 131 13334737933499318013 3178227 256 17275099536092894018 3633792 109 15068627067455786788 392239 28 18059860601441266507 397830 11 18200584925252133017 4340502 62 17775564226227321742 465052 167 18412263952252013628 484989 97 13912908430763751425 5104073 3 16414895540281888686 54039377 194 17022629689472172547 59682541 35 17632289098962269443 6009941 240 18129662981066549009 6086070 43 17385996235225305684 999808 66 18272931613491417890 > <PUBCHEM_SHAPE_MULTIPOLES> 611.52 20.89 2.29 1.87 11.17 0.39 -0.2 12.54 7.46 2.68 0.37 -1.22 0.29 0.84 > <PUBCHEM_SHAPE_SELFOVERLAP> 1259.398 > <PUBCHEM_SHAPE_VOLUME> 351.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000649 (Clionasterol)
