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Showing structure for BMDB0000505 (Allocholic acid)
160636 -OEChem-12272222313D 69 72 0 1 0 0 0 0 0999 V2000 -0.7586 1.3990 1.4592 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5838 -2.5694 0.7694 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8892 -0.2502 2.3037 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7076 -0.7640 2.5448 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4119 -0.8071 0.3864 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1198 0.5323 -0.8149 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3892 -0.7952 -0.4977 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1165 -0.7451 -0.8000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7620 0.4043 0.0476 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3171 0.5121 -0.1988 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5701 0.0886 -0.4830 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5222 1.6440 0.0732 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0038 1.7524 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9418 -0.8855 0.1099 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2341 -1.8521 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8189 -2.0979 -0.5572 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6751 -1.3225 -1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3336 -1.9997 -0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9576 1.5380 0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0082 0.9643 -2.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 1.0222 -0.9360 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4786 -0.8890 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6146 0.9719 -1.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4915 1.5468 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0960 0.1600 0.9520 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0583 0.4252 -0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4818 2.4137 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2270 0.1281 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5580 -0.5252 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4913 -1.0008 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2452 -0.5194 -1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6325 0.1410 1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6174 -0.0312 0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9364 2.6262 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3909 2.4702 0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2045 2.1758 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7063 -1.1252 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1380 -2.8350 -0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9417 -1.9610 -2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 -2.8563 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1299 -1.3051 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2843 -1.9819 -0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5641 -1.8363 -1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7916 -2.9564 -0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6311 1.3184 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6109 2.5535 0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0276 1.0749 -2.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4776 0.2487 -2.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4883 1.9331 -2.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6760 1.1311 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8451 -1.8816 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8097 -0.7205 -1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2769 1.9998 -1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6831 0.9600 -1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1296 0.3436 -2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8369 1.9567 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8483 2.2283 1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1788 0.1965 0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3961 2.1499 1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8461 1.1206 -0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2311 -0.4904 -1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7881 -1.8699 1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1847 2.3769 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7686 3.0073 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4206 2.9793 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3124 0.4101 2.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4705 -0.5739 1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1677 1.0543 1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5707 -1.1848 2.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 59 1 0 0 0 0 2 16 1 0 0 0 0 2 62 1 0 0 0 0 3 25 1 0 0 0 0 3 66 1 0 0 0 0 4 29 1 0 0 0 0 4 69 1 0 0 0 0 5 29 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 24 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 160636 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 1 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 12 0.28 16 0.28 2 -0.68 25 0.28 28 0.06 29 0.66 3 -0.68 4 -0.65 5 -0.57 59 0.4 62 0.4 66 0.4 69 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 29 anion 5 6 7 11 15 17 rings 6 10 14 19 22 24 25 rings 6 6 7 8 9 12 13 rings 6 8 9 10 14 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 11 > <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> 0002737C00000003 > <PUBCHEM_MMFF94_ENERGY> 103.1902 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.192 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18335699472551703000 10693767 8 11675144991251285432 10906281 52 17274830202419348004 11646440 116 18272933821241836464 11963148 33 17749105621219397139 12035758 1 18410853282711676819 12236239 1 16845568716694004238 12596602 18 17917718981013347211 12788726 201 16917068806776255496 12892183 10 18336549309599434117 13140716 1 18197774616423408628 13533116 47 17489309642643485190 13782708 43 16805323284098216395 14251764 18 17489867168042421509 14849402 71 17488739124662614585 15081414 286 18131354089942213276 15188451 53 16805324414196795803 15196674 1 18342728642304393342 15238133 3 15123504774940239786 16994733 274 14835539467696979170 17349148 13 13984947277337432188 1813 80 17385447596186680445 18222031 100 11530477844111117028 18608769 82 18336835276885446646 18785283 64 18262242256030919229 19377110 9 18343298158993784659 20028762 73 14056996131075014448 21267235 1 18341619174826504110 21424621 283 15339130026481185027 21623969 137 18408608058677674363 21637258 2 16370724850900107211 21781051 124 18188224147467877890 21792934 111 18270676464077989001 22149856 69 18269293317379012713 23559900 14 18202556290531424492 23569914 152 8210824589493381553 23576562 1 10015278253194516451 29717793 49 12540695911870787722 3178227 256 18411422833903569440 34934 24 18060127756753977972 3545911 37 18272649031003690006 3680242 22 18342444934050255378 392239 28 18341894116999494027 4093350 32 16343707612881215614 4340502 62 18409168809302008234 465052 167 17530683217013405960 5104073 3 18266459806867852401 59682541 35 18338799017305032601 59755656 215 18271242725862600694 > <PUBCHEM_SHAPE_MULTIPOLES> 567.46 15.48 2.19 1.67 11.56 0.31 0.35 0.43 9.3 -0.78 -0.18 0.86 -0.03 0.85 > <PUBCHEM_SHAPE_SELFOVERLAP> 1191.289 > <PUBCHEM_SHAPE_VOLUME> 316.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000505 (Allocholic acid)
