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Showing structure for CHEM016675: Diphenidol
3055 -OEChem-03112018123D 50 52 0 0 0 0 0 0 0999 V2000 1.1482 -0.3200 1.9585 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6813 -0.9188 0.1978 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8867 0.4627 -0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7500 -1.8034 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3737 -1.4115 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2296 1.0106 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1212 -1.3296 0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3842 0.1155 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2579 -0.5589 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1265 -1.0794 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3257 -0.2731 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3350 1.2144 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6585 -0.9290 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8849 1.5646 -1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6802 -0.9279 1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 2.1249 1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7713 -1.4884 -1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8933 2.9143 -1.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8909 -1.5240 0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8019 3.4744 0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9819 -2.0843 -1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3516 3.8694 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0418 -2.1026 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8325 0.5285 -1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1449 1.1512 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5896 -2.8212 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7456 -1.8564 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2941 -1.4154 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2414 -2.4465 0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3807 2.0231 -0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2221 1.0889 1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1751 -1.4167 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9034 -1.9777 -0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3219 0.4674 0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5010 0.1732 -1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3409 -0.5697 1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3266 0.4793 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1289 -1.1230 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2038 -2.1205 0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 -1.2488 2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5422 0.8488 -1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5916 -0.4751 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1634 1.8462 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9902 -1.4695 -1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5476 3.2215 -2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 -1.5352 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1625 4.2179 1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1029 -2.5276 -2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 4.9200 -0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9851 -2.5645 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 7 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 9 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 16 20 2 0 0 0 0 16 43 1 0 0 0 0 17 21 2 0 0 0 0 17 44 1 0 0 0 0 18 22 2 0 0 0 0 18 45 1 0 0 0 0 19 23 2 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3055 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 29 4 25 28 22 5 7 24 10 23 19 16 2 13 3 27 26 6 20 17 11 8 9 18 12 14 21 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.68 11 0.57 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 0.27 4 0.27 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.27 50 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 1 2 cation 6 12 14 16 18 20 22 rings 6 13 15 17 19 21 23 rings 6 2 3 4 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 00000BEF00000001 > <PUBCHEM_MMFF94_ENERGY> 59.1944 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17095522886160635939 11405975 8 18337393837762099779 11421498 54 16951121751261182657 11578080 2 16010751397102669284 12166972 35 18272370876020920601 12422481 6 18051376774216989600 12516196 113 18411138009242712182 12549972 3 17750528445083443961 12617007 42 18408889538044135318 12788726 201 18043816373255457978 13009979 54 18059026011711884505 13533116 47 18337954627441552719 13590594 115 18262808371549278393 14170010 4 18341330080034380809 14341114 176 18411139156262523059 14347329 18 16010134412165665327 14461889 52 11239710921010578789 14466204 15 18336825269674736211 14950920 106 18118154500785987243 15081414 286 18336540607579623436 15420108 30 17840286046594731936 15664445 248 18410581656665097246 15806764 133 18187069655741576885 1601671 61 18337670802405834379 17357779 13 18269822130399797100 17492 89 18266741475308638135 17844677 252 18409452522874636643 1813 80 18411987927467534406 18222031 100 18341056229068011354 18681886 176 18341888610815075539 20238998 120 18342175540737946584 20286276 3 18193282020835073067 21033648 29 17488161735118470235 21285901 2 18127699231803275798 21304303 172 18129670673089037008 21503847 285 18261108595523613897 21709351 56 18411973664308581551 23419403 2 17844502475960619032 23557571 272 18267303124049856022 23558518 356 18049430749556343303 23559900 14 18411696617284845235 249057 3 18411136906084528431 283562 15 18118409445560383490 300161 21 9511465507584151803 312423 11 18340219582644990353 338550 245 17917142914008888215 340366 18 18343300396656376743 3411729 13 18264764540511434688 46194498 28 18336828684099675727 474 4 17679014048850848697 474229 33 10015566316434760926 5081480 168 18334853930967043653 5104073 3 18338242678166285467 5281201 14 18410575123950819895 57262259 84 18124884447876351406 57527293 21 17983823858096489322 5895379 119 17631191718071321753 59755656 215 18264773336172044084 633830 44 18263072357978127275 6443956 14 18413672409293057288 67856867 119 18270676610133036425 6823239 73 18113328717870482677 7364860 26 18268711786890893456 7495541 125 18187088372961470035 81228 2 18120672231810201922 9709674 26 18191306177228458139 9841814 1 18187070785069945202 9971528 1 18343580733176219938 9981440 41 17617654805376509753 > <PUBCHEM_SHAPE_MULTIPOLES> 462.48 12.56 3.7 1.24 20.01 4.41 0 -8.84 0.23 -3.63 0.78 -1.24 0.16 0.5 > <PUBCHEM_SHAPE_SELFOVERLAP> 977.482 > <PUBCHEM_SHAPE_VOLUME> 258.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM016675: Diphenidol
