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Showing structure for CHEM004321: Diphenamid
13728 -OEChem-10091907363D 35 36 0 0 0 0 0 0 0999 V2000 -0.2477 1.8256 1.5189 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0994 2.6717 -0.1608 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0056 0.4246 -0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4230 -0.0807 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0513 -0.6670 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 1.6944 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 -0.9791 0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3248 -1.5299 -1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4131 0.3819 -1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6871 -0.7528 1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9692 -1.4399 0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2808 -2.5276 -1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7163 -0.0789 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6432 -1.7506 1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4153 3.9207 0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7112 2.5153 -1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9942 -0.9898 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9401 -2.6379 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0601 0.7031 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9024 -1.3352 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8154 -1.4518 -2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2065 1.0935 -1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4721 -0.0880 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1872 -2.1452 1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5116 -3.2189 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5148 0.2724 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1547 -1.8389 2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8991 3.9849 1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4945 3.9665 0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1027 4.7577 -0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9461 2.6868 -2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5176 3.2433 -1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1351 1.5162 -1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0092 -1.3473 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6839 -3.4153 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 6 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 19 1 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 8 12 1 0 0 0 0 8 21 1 0 0 0 0 9 13 2 0 0 0 0 9 22 1 0 0 0 0 10 14 2 0 0 0 0 10 23 1 0 0 0 0 11 17 2 0 0 0 0 11 24 1 0 0 0 0 12 18 2 0 0 0 0 12 25 1 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 14 18 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13728 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 6 5 10 9 4 8 7 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.3 16 0.3 17 -0.15 18 -0.15 2 -0.66 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 0.35 34 0.15 35 0.15 4 -0.14 5 -0.14 6 0.57 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 6 4 7 9 11 13 17 rings 6 5 8 10 12 14 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 000035A000000001 > <PUBCHEM_MMFF94_ENERGY> 57.6353 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18194117658013632572 11578080 2 16517343566717340222 12363563 72 18339078168715647695 12532896 13 8285325336732691058 12553582 1 18194418705172427499 12592029 89 18116432746569864048 12707595 3 18335707117762658591 12730499 353 18122352539123224571 12759256 9 18270388494635791239 12788726 201 17832141619652759202 13134695 92 18268127838668204629 13140716 1 18050849123987337040 13681431 1 18410858745920685148 14022347 108 17977400338682234787 14181834 199 18339066198519779701 14817 1 10648976604406594428 14955137 171 18270683198665583730 15309172 13 17689435305694550425 15490181 7 17691400136888376404 16945 1 18337385058073070645 1813 80 18270410373262740919 19591789 44 17762622089452186558 20361792 2 18270681961346153063 20369508 70 18260537918987804619 20600515 1 18044078078096401370 20645476 183 17323526662033773140 20645477 70 18337102488697877471 20671657 53 18261392191744955963 20711985 344 17834393415145298218 21296965 67 18340200778814301787 21524375 3 17690844883521585272 22112679 90 18053410724155809964 23114952 82 18260268581372063789 23419403 2 17827878976486812364 23526113 38 18262501620726427583 23557571 272 18122056499690873742 23559900 14 17895188965415516991 2748010 2 18197763423791032094 31174 14 18336556022586065635 3729539 64 18047498844024388460 458136 41 17974873948687328753 5845 1 8974265050489153004 5902787 121 18261388923364677067 6049 1 17895197723075210463 6138700 20 18336274535209802116 633830 44 17555200273334845681 7364860 26 18337954600806572645 81228 2 17907581319989703328 81539 233 18045501073607361237 84936 31 18199456826332518884 > <PUBCHEM_SHAPE_MULTIPOLES> 359.58 5.28 3.83 1.36 4.74 3.78 0.05 -3.8 0.19 -4.02 -0.17 -0.27 0.02 0.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 764.645 > <PUBCHEM_SHAPE_VOLUME> 199.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004321: Diphenamid
