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Showing structure for CHEM063988: Acetamide, N-cyclohexyl-2-phenyl-
82500 -OEChem-09222600533D 35 36 0 0 0 0 0 0 0999 V2000 0.1597 -1.8953 -1.0414 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2575 -0.7451 0.3929 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4410 -0.8215 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7088 -0.8950 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5028 0.3524 -1.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0273 0.4324 1.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8232 1.6777 -0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0945 1.5829 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0427 -1.2967 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0263 -1.0660 1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2038 -0.2780 0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2827 -0.9473 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1934 1.1064 0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3734 -0.2174 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2842 1.8362 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3742 1.1742 -0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 -1.7487 -1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6111 -1.6823 1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5563 -1.1724 -0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2801 0.1493 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5566 0.4481 -1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2716 0.6526 1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9860 0.3491 1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9385 2.4651 -1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9834 1.9733 -0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9571 1.4394 -0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2561 2.5263 0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3114 -0.2099 1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3569 -2.0532 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6160 -0.5730 1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2914 -2.0307 -0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 1.6309 1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2219 -0.7327 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2847 2.9200 0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2233 1.7426 -0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 15 2 0 0 0 0 13 32 1 0 0 0 0 14 16 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 82500 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 9 48 32 21 49 30 53 5 10 17 55 54 8 42 39 43 24 52 13 4 45 11 23 20 31 18 29 7 51 12 50 19 14 3 46 22 25 27 35 38 6 1 36 16 15 37 44 47 28 26 40 41 33 34 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.57 10 0.2 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 2 -0.73 28 0.37 3 0.3 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 9 0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 donor 6 11 12 13 14 15 16 rings 6 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0001424400000002 > <PUBCHEM_MMFF94_ENERGY> 23.0395 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17458346368354396177 10447042 23 8430307996433118857 10498660 4 18187632605357764421 11137873 295 11167939190989179925 11615756 256 18408606967450279285 11715629 250 18338786931420067880 12346177 29 11095894752251638827 12596602 18 15140971685320452876 13081056 2 18409168830792428688 13544653 18 9007059075793700406 13897977 13 18333731317132142205 14252887 29 13623530130455359274 14289901 80 15647048244295484537 15196674 1 18409448089592667656 15239154 128 18407761438834663616 15375358 24 9943812174726478512 15775835 57 18409729568853614200 17834072 14 10015864275548753052 17834072 32 18337670811317671781 18186145 218 17203322346967816826 19862831 5 16200430256285504115 200 152 7925629986278168681 201361 129 17967807194155918618 20279233 1 10159700209056215633 20626108 58 11743828132520924774 20645477 56 18128815438010654832 20645477 70 17774735199061225926 21250096 35 8358260332412072989 21501925 9 9367343739006195818 21652331 79 18333731316836846973 21864079 5 18410001131051359769 221357 26 18341892999928559028 22485316 2 9223234039576836251 22646028 28 9151170961002827945 22854114 59 17022619784085474011 231179 274 18335701611503237226 23402539 116 16630529522905693368 23402655 69 18202004339388017360 23403322 49 10015862081131818085 23557571 272 18334866047512987283 25 1 18408321095001908186 251288 83 11602821294213976032 2637199 183 18409453578919340706 27216 239 18260268534438581601 4921388 177 14907890618069206797 5281201 14 18413113853143986102 5283173 99 10303268871461417675 633830 44 18408601444301626350 6430166 295 18412259532603877242 6442390 28 17676215696989440474 76465 3 12031521943167752668 81228 2 17479432978198480547 9882013 296 14634870846620204200 > <PUBCHEM_SHAPE_MULTIPOLES> 318.42 9.57 1.89 1.08 0.93 0.35 -0.08 3.59 0.1 -0.01 -0.13 -0.52 -0.04 0.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 655.39 > <PUBCHEM_SHAPE_VOLUME> 181 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM063988: Acetamide, N-cyclohexyl-2-phenyl-
