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Showing structure for BMDB0001421 (4,4-Dimethyl-14a-formyl-5a-cholesta-8,24-dien-3b-ol)
133187 -OEChem-03232313503D 80 83 0 1 0 0 0 0 0999 V2000 -7.2461 -0.2804 1.5481 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0435 2.2162 1.7347 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 -0.3872 -0.7332 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3341 0.8636 -0.2598 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2268 -0.8682 -0.0538 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5768 0.1372 -0.6296 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0840 0.3875 -0.5275 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1614 0.6343 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 -0.5986 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7665 -1.5684 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9776 1.9731 -1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4718 1.5795 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6400 0.3365 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7589 -1.8093 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4349 1.6793 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0114 1.8501 -0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6157 -1.2569 1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6541 -0.6869 -1.3216 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8101 -0.7916 -2.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8552 -0.0962 1.2846 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1126 -1.3783 1.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4868 -2.0581 -1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5681 1.2461 1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3121 1.7260 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4131 -0.5963 -1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0649 -0.0822 -1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6474 -2.1189 -0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5688 0.0095 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9679 0.5514 0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0403 -0.0015 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3701 0.7054 0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0552 -1.3167 1.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8431 0.2056 0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0004 0.4496 -1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 -1.4091 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2239 -2.5084 -0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8709 2.9756 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5454 2.0096 -2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8177 1.6571 -2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0819 2.2623 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0165 -2.2926 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9476 -2.5440 -0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4492 1.6858 1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9759 2.5706 -0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5891 2.7303 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0283 2.0809 -1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2111 -0.5155 2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1577 -2.2140 1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -0.7340 -2.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1774 -0.0591 -2.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 -1.7523 -2.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2626 -0.8981 -2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5159 0.7017 1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5225 -2.2383 1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2880 -1.6075 2.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5350 -2.3225 -1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1136 -1.8419 -2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0057 -2.9785 -0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2475 0.6168 1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0906 2.1324 -1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9885 2.4498 0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4032 1.6661 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0475 -0.4889 -2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4845 -0.3611 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3625 -1.6490 -0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0925 0.9153 -1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7734 -0.6886 -1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5047 -2.1578 0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8937 -2.7338 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6001 -2.6175 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5342 -1.1060 1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4863 -0.9651 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9286 0.6932 0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0990 1.5214 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3284 1.6585 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7053 0.9153 1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1228 0.0804 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3724 -1.1681 2.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0866 -1.8184 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7628 -2.0011 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 71 1 0 0 0 0 2 23 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 19 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 5 22 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 6 33 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 34 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 20 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 28 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 28 29 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 30 2 0 0 0 0 29 74 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 133187 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 9 5 19 17 20 13 8 10 21 14 4 18 12 11 7 16 2 15 3 6 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.68 14 0.14 16 0.14 2 -0.57 20 0.28 23 0.45 28 0.14 29 -0.29 30 -0.28 31 0.14 32 0.14 4 0.2 5 0.14 59 0.06 71 0.4 74 0.15 8 -0.28 9 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 27 hydrophobe 3 13 24 25 hydrophobe 3 30 31 32 hydrophobe 4 18 26 28 29 hydrophobe 5 3 4 6 11 12 rings 6 3 4 8 9 10 14 rings 6 5 7 13 17 20 21 rings 6 5 7 8 9 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0002084300000009 > <PUBCHEM_MMFF94_ENERGY> 115.704 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.942 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18412262853130561600 106641 1 16272205318858424949 10930396 42 18198881726824115800 11135926 11 17531239543937911835 12035758 1 18201166523863934418 12236239 1 16660370293900033397 12516196 113 17632579344304357276 12838862 33 18338505370829101597 13224815 77 18335143150613527495 13782708 43 16951139493929721475 13811026 1 18340767053489011894 13914758 101 16805599231921372388 14251764 18 18259703402652154556 14849402 71 16558464292099779560 14856354 85 12535334715002412813 15131766 46 14404317591689272458 15183329 4 17967821539167053343 15301273 46 18341899572299153950 16994733 274 15482675654464705578 21130935 74 17561092366942852711 21150785 3 11887952164298498154 21792934 111 18340207384674261734 22224240 67 17704351078905709062 23559900 14 18259706714146098061 23569943 247 14707753044842409824 23576562 1 12103260725418805435 24771293 8 17060623300078266888 3004659 81 17895208705290775774 3383291 50 18041003955001914114 350125 39 18336274478847764813 392239 28 17989487450811442224 4093350 32 16702029638894774854 4340502 62 18335423457027162190 5104073 3 18268154154365415394 5758199 1 16415479350817243406 59682541 35 18201434818313884178 7226269 152 18342459248511569088 9689198 14 14045740444122308536 > <PUBCHEM_SHAPE_MULTIPOLES> 646.81 21.27 2.06 1.63 30.89 0.13 0.09 -1.53 9.47 -0.85 -0.01 0.24 -0.24 0.3 > <PUBCHEM_SHAPE_SELFOVERLAP> 1354.744 > <PUBCHEM_SHAPE_VOLUME> 364.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0001421 (4,4-Dimethyl-14a-formyl-5a-cholesta-8,24-dien-3b-ol)
