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Showing structure for T3D3807: Chloroneb
17581 -OEChem-10191916263D 20 20 0 0 0 0 0 0 0999 V2000 2.1106 -2.2969 -0.0642 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1102 2.2971 0.0642 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6321 0.6267 -0.5334 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6323 -0.6266 0.5332 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3349 0.3023 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3351 -0.3024 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 -1.0182 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9529 1.0181 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 1.3205 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3821 -1.3206 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4616 0.9418 0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4616 -0.9417 -0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6876 2.3475 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6877 -2.3477 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4770 0.1219 1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1137 1.8603 1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4794 1.1041 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 -1.1040 -0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1137 -1.8601 -1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4771 -0.1217 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 17581 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.18 10 -0.15 11 0.28 12 0.28 13 0.15 14 0.15 2 -0.18 3 -0.36 4 -0.36 5 0.08 6 0.08 7 0.18 8 0.18 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 3 acceptor 1 4 acceptor 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 000044AD00000001 > <PUBCHEM_MMFF94_ENERGY> 48.7022 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11206711 2 18408892845016317109 12897270 3 18410296951371449695 12932764 1 18200326432545053028 13140716 1 17977390756298669169 13380535 21 18266473009212347340 14325111 11 18410576158721660876 14576447 43 18056744654371449383 14897335 6 18337948966094752069 15219456 202 18340205176865762848 16945 1 18336558216739028998 193761 8 18265897947361181701 19973954 147 18337957761918320168 20201158 50 18261954149766569267 20525323 117 18409727357093156377 20645477 70 18411695461923182311 21040471 1 18336274444224067756 21501502 16 18338798892613797872 22344851 341 18190175689795052482 2334 1 18337114466543468550 23402539 116 18340193206491254831 23402655 69 18338782448207577421 23552423 10 18188498955969107670 23559900 14 17764029061295441590 241688 4 18117846494873310304 2748010 2 18264494992009538687 3248919 1 17676499340565471100 5084963 1 18202013160876277544 53812653 166 18343300357706206856 68250623 7 18267868289467878263 7364860 26 18270963423691104206 > <PUBCHEM_SHAPE_MULTIPOLES> 238.96 4.86 2.29 0.72 0 0 0 0 0 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 474.422 > <PUBCHEM_SHAPE_VOLUME> 144.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3807: Chloroneb