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Showing structure for T3D0428: 3,4',5-Trichlorobiphenyl
38038 -OEChem-10171906463D 22 23 0 0 0 0 0 0 0999 V2000 -3.5360 -2.6828 0.2861 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5348 2.6835 -0.2885 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3755 0.0005 -0.0020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5821 -0.0001 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8648 -0.0004 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2794 1.2010 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2800 -1.2011 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 1.1041 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 -1.1049 -0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6749 -1.2009 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6743 1.2013 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9571 1.1043 0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9571 -1.1047 -0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3720 0.0003 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6545 -0.0001 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 2.1499 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7665 -2.1502 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0633 1.9732 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0632 -1.9739 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4881 1.9690 0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4879 -1.9691 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4599 0.0005 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 10 2 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 38038 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 0.18 11 0.18 12 -0.15 13 -0.15 14 -0.15 15 0.18 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 4 6 7 10 11 14 rings 6 5 8 9 12 13 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> 0000949600000001 > <PUBCHEM_MMFF94_ENERGY> 42.4478 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18413384345520438800 10616163 171 18410857676395187758 10680689 15 18335147496170917354 10912923 1 17676485060590522320 12032990 46 18340490074704789010 12403259 226 18198617924688190273 12403259 415 18131347553334292008 12500047 106 18337105666361402389 13214271 11 18342171167906805684 13296908 3 18342178877341583134 13675066 3 18060133267576800506 13760787 19 18187365390030841082 14508225 48 18265320885000009101 15196674 1 18412263935172143846 15219456 202 18343585118353536470 15309172 13 16988849401135255614 15375358 24 18201153252741894444 15420108 30 14317388672371021344 15653759 3 18409730672818309066 16945 1 18408040710899079939 18186145 218 18129951069870388608 19026448 5 17748827419386462212 1986462 14 18408041822889525302 200 152 17418087724301905775 20279233 1 18343304747172955878 20510252 161 18341896260473303793 20645477 56 18336829693512377213 20645477 70 17274544196494681854 21065198 57 18411135814529864880 21065201 7 18408881828678176442 21267235 1 18410582815667872522 21426921 1 18408886252383584863 21501502 16 18408326613633800876 221490 88 18340773744815852906 22943178 12 18272368672264847326 2306618 200 18272940422943927377 23175994 123 17346604079665814672 23402539 116 18260259785004819102 23402655 69 18059286539885386636 23557571 272 18342182158643830501 23559900 14 18411974788951553368 25 1 18125716782262964085 2748010 2 18343582945042068981 2871803 45 18337102483859629975 3312278 4 18342460318026919496 3545911 37 18341614780626625496 4214541 1 18410011018245182872 474 4 16372428093480987844 5104073 3 18413386536428118026 573450 72 18187352212997311282 6333449 129 18410853248610401061 69090 78 18343297051076851663 77779 3 18409731768393717500 81228 2 18187930629365225121 8809292 202 18408889572008572786 9709674 26 18343023255016707575 > <PUBCHEM_SHAPE_MULTIPOLES> 314.3 8.78 2.35 0.7 6.84 0 0 0 -0.01 -3.66 0 0.1 0 0.77 > <PUBCHEM_SHAPE_SELFOVERLAP> 654.66 > <PUBCHEM_SHAPE_VOLUME> 172.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0428: 3,4',5-Trichlorobiphenyl