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Showing structure for CDB005192 (Dattelic acid)
5281762 -OEChem-12272222563D 40 41 0 1 0 0 0 0 0999 V2000 1.3970 0.7473 -1.1027 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8095 2.1402 1.2419 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7604 0.2789 2.9567 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8389 -1.4012 -1.4387 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7431 -3.0647 -0.3152 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2550 2.7185 -0.7188 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8895 0.7031 -0.2156 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6783 -2.0003 0.3952 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6463 1.2848 -0.6744 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6145 1.4669 0.8450 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4953 0.1131 1.5674 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7938 0.3575 -1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9986 -0.8107 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4163 -0.9354 1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8763 -1.8974 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2997 1.5023 -0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 0.5836 -0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0570 1.0858 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2738 0.2777 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5153 0.8797 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1522 -1.0684 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6670 0.1145 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3037 -1.8335 0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5611 -1.2422 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8005 2.2502 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7919 2.1093 1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4717 -0.2696 1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7229 0.9406 -1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5894 -0.0078 -2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5808 -1.8184 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8002 2.2034 2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1225 0.9275 3.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6530 -0.4749 -0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4492 -2.0998 -1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1936 2.1612 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5997 1.9368 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1957 -1.5654 0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2151 -2.8888 0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7686 1.6439 -0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4576 -1.4306 0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 10 1 0 0 0 0 2 31 1 0 0 0 0 3 11 1 0 0 0 0 3 32 1 0 0 0 0 4 15 1 0 0 0 0 4 34 1 0 0 0 0 5 15 2 0 0 0 0 6 16 2 0 0 0 0 7 22 1 0 0 0 0 7 39 1 0 0 0 0 8 24 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 30 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5281762 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 32 23 8 80 30 76 66 75 28 45 63 33 44 29 73 25 41 79 46 54 22 31 6 4 64 65 61 15 53 14 77 13 9 56 36 40 52 47 42 71 78 37 11 50 55 68 12 58 2 19 59 48 49 70 27 62 38 51 3 39 43 17 21 74 67 72 34 60 10 20 35 69 16 26 7 57 24 5 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 -0.43 10 0.28 11 0.42 12 0.14 13 -0.12 14 -0.29 15 0.71 16 0.71 17 -0.14 18 -0.18 19 0.03 2 -0.68 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.08 3 -0.68 30 0.15 31 0.4 32 0.4 33 0.15 34 0.5 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.65 40 0.45 5 -0.57 6 -0.57 7 -0.53 8 -0.53 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 4 5 15 anion 6 19 20 21 22 23 24 rings 6 9 10 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 10 > <PUBCHEM_CONFORMER_ID> 005097E200000001 > <PUBCHEM_MMFF94_ENERGY> 59.1847 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.967 > <PUBCHEM_SHAPE_FINGERPRINT> 11069576 57 15864896639586716898 11545043 162 18201719514120655033 117089 54 17840600197419881134 11796584 16 17894906365241582267 11858739 19 18408881837394646693 12166972 35 18343308097775130057 12596602 18 18272652393989580281 12616971 3 16128367182180594869 12633257 1 16056873645833543388 13150687 139 15285655270412831090 13167823 11 18113617928367798821 13402501 40 18410579448471970286 13533116 47 18272652367797620491 13673619 4 18130229255614157884 13955234 65 18130500950913958184 14211702 104 18117000077938904259 14251740 57 18409729590302096395 14251764 30 18128262194905511854 14341114 176 17847061082066848832 14420673 8 18336834078790057063 14863182 85 16516230895758298800 15183329 4 17603859002029879407 15537594 2 17240481395059283371 15664445 248 17240770631148010580 17349148 13 18272937154721780069 1813 80 16877937265611698133 18222031 100 18040714766463951053 20645477 70 17968377943516709261 21033648 29 17489861636072336257 21130935 74 18342744061538127419 21150785 3 12540702552765622131 21304303 94 17022910008570288090 21641784 216 14851883612826439543 2215653 11 18335414656549196847 22950370 63 18334582312792512156 23016692 55 18260554398191335102 235170 7 13406787809765923235 23559900 14 18409729590729578797 239999 70 18041277764036539196 2838139 119 8069442791914854094 3004659 81 17967254199757048933 3421961 26 18413107269054326508 3472631 163 8718824271472729843 351380 3 17894347774437470579 465052 167 18272093777431359342 5104073 3 18060426806937772297 513532 50 18261106405169486170 58260988 587 18128255782798946240 6823239 73 18408321090464062098 7970288 3 18261672558810482546 8509985 295 15410891864475352426 960060 61 16081083775190870481 > <PUBCHEM_SHAPE_MULTIPOLES> 446.95 16.1 2.43 1.42 17.53 0.58 0.92 8.89 -0.93 -1.63 -0.26 -2.38 -0.17 1.53 > <PUBCHEM_SHAPE_SELFOVERLAP> 953.441 > <PUBCHEM_SHAPE_VOLUME> 244.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005192 (Dattelic acid)
