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Showing structure for BMDB0109593 (3beta-Hydroxy-5-cholestenoic acid)
40579073 -OEChem-12282218103D 74 77 0 1 0 0 0 0 0999 V2000 8.6629 -0.6540 -0.3615 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1948 -2.0457 0.6457 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0967 -1.1834 -1.4479 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 -0.0072 0.2236 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8752 1.1143 -0.3151 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3215 1.0109 0.1797 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9145 -0.3681 -0.2319 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3769 0.4378 -0.4076 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5133 -1.3400 -0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3970 -0.5397 0.2911 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0889 2.3893 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9761 -1.5552 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 1.9725 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1768 2.1479 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6355 -0.2306 0.1267 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1325 -0.0525 1.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 0.7382 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0549 -1.7193 -0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6480 1.9158 -0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 -0.8452 1.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7147 0.6318 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5658 -1.8375 -0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8688 0.6524 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2717 -0.5312 -0.6399 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7744 -1.6354 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1907 0.0428 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4149 0.9190 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7686 0.3174 0.4189 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9177 1.2826 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0327 -1.0276 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9147 1.0247 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 1.1072 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9639 -0.3556 -1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3284 0.2651 -1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4475 -1.3794 -1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0461 -2.1919 0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3615 3.2011 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2617 2.7435 0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9941 -1.7505 1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3385 -2.4694 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9157 2.2908 0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8272 2.4807 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9222 3.0834 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9521 2.2983 -1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5947 -0.3351 1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6304 0.8290 2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8471 -0.1147 2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 -0.9349 2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8636 -1.6025 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 -2.6716 -0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2802 2.7819 -0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9920 -1.8245 2.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8788 -0.0934 2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4462 -0.8682 2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2140 1.5563 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9886 0.5146 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8017 -2.1315 0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9572 -2.6464 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7935 1.6253 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9361 0.8416 -1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1623 -0.3197 -1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8202 -1.6029 -1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6779 -2.1376 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9659 -2.2992 -0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1394 -0.1468 1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3494 -0.9213 -0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0030 -1.3957 -0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2871 1.8850 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4292 1.1311 -1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7444 0.1532 1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9861 1.5080 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8755 0.8484 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7824 2.2251 0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3636 -2.8987 0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 67 1 0 0 0 0 2 30 1 0 0 0 0 2 74 1 0 0 0 0 3 30 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 11 13 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 41 1 0 0 0 0 13 42 1 0 0 0 0 14 19 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 23 1 0 0 0 0 15 25 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 24 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 24 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 26 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 40579073 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 28 36 27 2 14 34 31 26 21 20 32 24 12 17 18 25 7 11 19 9 33 10 30 35 16 6 4 13 23 29 5 3 8 22 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 10 0.14 14 0.14 17 -0.28 19 -0.29 2 -0.65 21 0.14 24 0.28 28 0.06 3 -0.57 30 0.66 51 0.15 67 0.4 74 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 25 hydrophobe 1 29 hydrophobe 1 3 acceptor 3 2 3 30 anion 5 15 23 26 27 28 hydrophobe 5 4 5 8 11 13 rings 6 10 17 18 21 22 24 rings 6 4 5 6 7 9 12 rings 6 6 7 10 14 17 19 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> 026B300100000001 > <PUBCHEM_MMFF94_ENERGY> 88.3876 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.05 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18124031497393925535 10299344 5 18272370871641524351 11719270 70 18130787850149533463 12236239 1 17988925565324270169 12592606 108 18412263947746017375 13617811 41 16081091463657052180 13811026 1 18334297595083799091 14170010 4 18407761443646725556 14251764 18 18343301487830763957 14251764 46 18202002114172841415 15183329 4 18410566306530758431 15840311 113 18334859458463683964 15849732 13 18343019995689989175 19841028 212 18262798454427737218 21150785 3 14634874140844393333 21267235 1 18410858745778364221 21315763 28 18412263930698166281 21792934 111 18342449331501206728 21792961 116 17749666303302464774 232437 2 18411420592684891166 23559900 14 18339356474723808288 23569917 315 18201729448354462551 23569943 247 17835530314970730466 249057 3 18410856577078329710 255183 451 18054233133601340326 3004659 81 18260547826933732224 335352 9 18409451401544871910 350125 39 18410856530250693508 4073 2 17895761832158391619 4325135 7 18341895177571650844 4340502 62 14620794894614518996 4625314 4 18410573977495368757 6009941 240 17458632237483843899 6081469 158 16660641830897498742 6691757 9 15985103034017698135 > <PUBCHEM_SHAPE_MULTIPOLES> 599.78 25.91 2.13 0.97 36.98 0.33 -0.3 -6.88 2.16 -0.38 0.23 -0.1 -0.21 -0.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 1247.31 > <PUBCHEM_SHAPE_VOLUME> 340.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0109593 (3beta-Hydroxy-5-cholestenoic acid)
