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Showing structure for CHEM043377: 1-(3-trifluoromethylphenyl)-piperazine
3374481 -OEChem-10101915023D 30 31 0 0 0 0 0 0 0999 V2000 4.2994 0.1844 0.0595 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0922 1.7702 -0.7963 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0693 1.4284 1.3512 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4666 0.7763 -0.0404 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7869 -0.1026 0.0042 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0238 -0.1677 1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3834 1.7117 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8449 -0.9839 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2035 0.9054 -0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4705 -0.5736 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6218 0.3050 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2005 -1.9401 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9333 -0.1646 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1112 -2.4101 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1782 -1.5222 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0748 0.7834 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8071 0.2479 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2730 1.3189 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8792 -0.8044 1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7583 0.4345 1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1164 2.3128 0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8009 2.3627 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4745 -1.5968 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1791 -1.6612 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4744 0.4002 -1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3926 1.6038 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4453 1.3646 0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0059 -2.6594 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3018 -3.4666 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1925 -1.9071 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 8 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 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 M CHG 1 4 1 M END > <PUBCHEM_COMPOUND_CID> 3374481 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 4 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.34 10 0.1 11 -0.15 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 1.16 17 0.45 18 0.45 2 -0.34 27 0.15 28 0.15 29 0.15 3 -0.34 30 0.15 4 -0.91 5 -0.84 6 0.5 7 0.5 8 0.37 9 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 4 cation 1 4 donor 1 5 cation 6 10 11 12 13 14 15 rings 6 4 5 6 7 8 9 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> 1 > <PUBCHEM_CONFORMER_ID> 00337D9100000001 > <PUBCHEM_MMFF94_ENERGY> 43.3447 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.375 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 228 18341057298140009913 10608611 8 18263362495497250501 10980938 120 18341612603120319979 11031198 65 18272651229473096439 11132069 177 18259705605801669653 11471102 20 18342456993574701606 11543360 7 14548731858683942193 11615757 297 17917994953878254579 12251169 10 17894914044284398245 13214271 11 18261111889932354407 13296909 8 14851871544221440743 13380535 76 18408884044507053339 13583140 156 16878484826264501165 14026960 21 18261118533698362493 14123255 52 18342452681564602024 14289901 80 17967819361766353227 14415576 193 18409170991213784708 14897335 6 18342734122181775727 15219456 202 18335986363703680887 15309172 13 18341899614478732291 15375358 24 18113616760173481149 15775835 57 18201999941030205103 16945 1 18262797509344494798 1798214 55 18341891922076371048 18186145 218 17846219985688969952 20279233 1 18259990344980028915 204376 136 18341332287789943578 20645477 56 18268427009422078792 20645477 70 18200308793531522559 21524375 3 18341611559464703902 21639500 275 18130495362633432761 21730867 7 18408890602811117174 22854114 111 18412262800725966207 22854114 59 18410296904416842827 22943178 12 18189057508377197295 23402539 116 18059849589060476876 23402655 69 18200303313453731653 23557571 272 17676489389643380429 23559900 14 18115870706822429059 25 1 18272932717519390098 2748010 2 18335986363482200063 449060 50 18409737248898522809 458136 41 18340786887025797710 49207404 50 18334586758315629123 4921388 177 15554160471663636309 4990 188 17632588157724955062 5104073 3 18336270029461769099 6049 1 18190755132670842487 633830 44 17561093522030117568 7364860 26 18199187291592205814 77492 1 16917061102068928439 7808743 9 17977385259379599832 81228 2 17548682432581933786 81539 233 18408042896578926582 90316 7 16515398535053820885 > <PUBCHEM_SHAPE_MULTIPOLES> 297.49 7.64 2.06 0.89 2.36 0.54 0.1 -3.39 1.04 -0.86 -0.28 0.16 -0.18 0.76 > <PUBCHEM_SHAPE_SELFOVERLAP> 623.458 > <PUBCHEM_SHAPE_VOLUME> 168.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043377: 1-(3-trifluoromethylphenyl)-piperazine
