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Showing structure for CHEM019969: (+)-Ketamine
644025 -OEChem-10201905523D 32 33 0 1 0 0 0 0 0999 V2000 1.0894 -2.3705 0.8741 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7869 -1.8839 1.0031 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 -1.4598 -1.4245 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7383 -0.2933 -0.5259 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5924 0.7797 -1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9718 1.9576 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7513 1.4741 0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5491 -0.7096 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9873 0.4106 1.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6884 0.1234 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5653 -0.7584 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1014 1.4203 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0817 -1.1370 -2.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8562 -0.3429 0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3923 1.8356 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2695 0.9541 0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5302 0.3290 -1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0999 1.1912 -2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6079 2.6448 -0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1307 2.5569 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7127 1.0612 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9785 2.3209 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6244 -0.0063 2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0983 0.8329 2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6062 -1.7618 -1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5177 2.1305 -1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4227 -0.4176 -3.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1655 -2.0567 -3.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1117 -0.8149 -2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5525 -1.0181 1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7224 2.8385 -0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2762 1.2761 0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 644025 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 3 5 4 6 7 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.18 10 -0.14 11 0.18 12 -0.15 13 0.27 14 -0.15 15 -0.15 16 -0.15 2 -0.57 25 0.36 26 0.15 3 -0.9 30 0.15 31 0.15 32 0.15 4 0.47 8 0.45 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 cation 1 3 donor 6 10 11 12 14 15 16 rings 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0009D3B900000001 > <PUBCHEM_MMFF94_ENERGY> 48.463 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 12251169 10 18260275156613669929 12326174 3 17984713207455654214 12423570 1 10788954008004263749 12491281 212 17917702466347148520 12696612 119 18041005067703949704 13024252 1 17896583154364200077 14181834 199 16197631853116330430 14817 1 8990099469528028974 15775835 57 18201716253955751344 15906896 17 18272646900388993055 16945 1 18261673666732112200 18981168 100 17560260053619437029 19837323 101 17060062583111914401 20511035 2 18341045212255123692 21296965 12 18272937119808211925 21524375 3 18272931592174979913 21731516 1 13407374983181965161 22112679 90 17052747730010766271 23419403 2 16470450551038961390 2748010 2 17470146078199290308 430814 3 18202008732749112706 5845 1 14182005917185556815 598444 67 17318168312163315993 81228 2 16484713557360511886 > <PUBCHEM_SHAPE_MULTIPOLES> 320.29 4.05 2.27 1.72 1.22 0.36 0.99 -1.87 -1.59 0.16 -0.12 -0.61 0.69 -0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 668.54 > <PUBCHEM_SHAPE_VOLUME> 181 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM019969: (+)-Ketamine
