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Showing structure for CHEM064357: 1-Phenylcyclohexane-1-carboxylic acid
70817 -OEChem-09222609493D 31 32 0 0 0 0 0 0 0999 V2000 0.3218 -1.4805 1.8185 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5175 -2.2086 0.0196 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5399 0.0200 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 0.1347 -1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2007 1.0794 0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6809 0.1397 -1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7303 1.0523 0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2630 1.2015 -0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9937 0.1325 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8628 -1.3442 0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 -0.7766 -0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6496 1.1429 0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 -0.6744 -0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0390 1.2450 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7661 0.3364 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7954 1.0632 -1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8098 -0.6815 -2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8747 0.9716 1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9027 2.0866 0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0203 0.3320 -2.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0860 -0.8405 -1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0986 0.1178 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1194 1.8665 1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3564 1.1290 -0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0115 2.1979 -0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2221 -1.5767 -1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1388 1.8710 1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6706 -1.3830 -1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5556 2.0305 1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5188 -2.3581 2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8479 0.4153 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 30 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 14 2 0 0 0 0 12 27 1 0 0 0 0 13 15 2 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 15 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 70817 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 9 6 4 5 8 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.65 10 0.66 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 2 -0.57 26 0.15 27 0.15 28 0.15 29 0.15 3 0.2 30 0.5 31 0.15 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 3 1 2 10 anion 6 3 4 5 6 7 8 rings 6 9 11 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 000114A100000001 > <PUBCHEM_MMFF94_ENERGY> 38.8216 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.428 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 17167852076128124588 10608611 8 17561362898289917657 11031198 65 18334584529074608465 12138202 97 18123476239647920806 12326174 3 16805599222751085072 12423570 1 13492744373124104690 12491281 212 17845953860825291497 12932764 1 18342177722391019389 13581323 91 12685092592345725685 13705890 14 16630532842778529420 15219456 202 17132116874441512525 15309172 13 17240201066374772560 15775835 57 18411985732596847197 15852999 172 17894627093019053378 16945 1 18342454901936015497 1813 80 17756423764634563818 18186145 218 18408891749825932892 19786989 88 16878234116407537693 201361 129 18338520741936655601 20559304 39 18200305503454451275 20671657 53 15840732719940924852 21524375 3 18187925131432637072 22802520 49 17489598882440726517 23402539 116 18342451591038859692 23419403 2 16252310626611535299 23559900 14 17203055063201193550 25 1 18335430062196090476 2748010 2 17693363856323924337 276578 36 18260554411055092217 3248919 1 17603587409282507345 4340502 62 17894353285413209723 474 4 18335988686980808028 528886 8 17895209800001020516 633830 44 18410581703303043732 7364860 26 18200872855638756598 8030462 33 18412260619304430165 81228 2 17101730942968892250 > <PUBCHEM_SHAPE_MULTIPOLES> 296.95 5.49 1.63 1.35 2.23 0.27 0.15 -1.51 -1.38 -0.24 0.43 -0.69 0.33 -0.34 > <PUBCHEM_SHAPE_SELFOVERLAP> 629.076 > <PUBCHEM_SHAPE_VOLUME> 163.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM064357: 1-Phenylcyclohexane-1-carboxylic acid
