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Showing structure for T3D3931: Thiabendazole
5430 -OEChem-03112017353D 21 23 0 0 0 0 0 0 0999 V2000 4.4521 -0.7710 0.0006 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2155 1.0932 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1725 -1.1290 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7409 1.1666 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5298 0.7016 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4764 -0.6895 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5562 -0.0352 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0303 -0.0181 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7243 1.4228 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6761 -1.4210 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9087 0.6788 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8872 -0.7179 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7847 -1.1728 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0263 0.8915 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1195 2.0476 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7384 2.5067 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6701 -2.5063 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8638 1.1983 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8244 -1.2685 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4593 -2.2040 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7803 1.6666 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 15 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5430 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.08 10 -0.15 11 -0.15 12 -0.15 13 -0.11 14 0.23 15 0.27 16 0.15 17 0.15 18 0.15 19 0.15 2 0.03 20 0.15 21 0.15 3 -0.57 4 -0.57 5 -0.15 6 0.23 7 0.19 8 0.23 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 donor 1 4 acceptor 3 2 3 7 cation 5 1 4 8 13 14 rings 5 2 3 5 6 7 rings 6 5 6 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 0000153600000001 > <PUBCHEM_MMFF94_ENERGY> 17.1556 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.553 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 18187359922453278765 10608611 8 18411978065969538512 10616163 171 18412265077085734526 11132069 177 18409725162206625577 11471102 20 18411697686509811460 12032990 46 18410298020691764219 12932764 1 17385714768995894188 13296908 3 18411419518330981470 14144814 61 18409729551715787250 14325111 11 18410575076083726304 15196674 1 18410573989483374180 15219456 202 18130231462483835430 15442244 35 18194401083200693306 15536298 74 18413107264753753040 18186145 218 17894907425676627998 18522853 276 18343299267127112576 19422 9 18408325492620904338 1986462 14 18408887321440142583 200 152 17917989477404678815 20279233 1 18060706073910700966 20510252 161 18271810094751878441 20528008 55 18412541024364831057 20645477 56 18189335680576987013 20645477 70 18343302526944363662 21267235 1 18410020930834711610 22485316 2 18412823594695527630 2255824 54 17894915135739036274 23402539 116 18272925017075571413 23402655 69 18412544293167434780 23463225 33 18409166588998913198 23559900 14 18341891858158081850 3545911 37 18411420609447807996 42 15 18334576824098503706 4214541 1 18410855430111045376 474 4 17241616207213702052 4990 188 18201729427210902262 5104073 3 18410855468823598920 69090 78 18342735221608988023 77779 3 18410576184454294534 9709674 26 18411706490977179062 > <PUBCHEM_SHAPE_MULTIPOLES> 277.02 8.57 1.48 0.61 3.39 0.01 0 -0.16 0 -0.28 0 0.02 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 607.24 > <PUBCHEM_SHAPE_VOLUME> 152.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3931: Thiabendazole