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Showing structure for T3D1032: Cyhalothrin
443046 -OEChem-10171906193D 50 52 0 1 0 0 0 0 0999 V2000 4.5732 -1.7891 1.5335 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0893 -1.6547 0.4760 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9257 0.4066 -0.2174 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4757 -1.2375 -1.5696 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 2.2938 -0.7245 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0131 0.1124 -1.4202 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7261 -1.1070 0.6489 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4013 4.6261 -2.0409 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1219 1.0438 1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5593 0.0689 -0.0299 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7975 1.3020 -0.4185 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1291 1.9364 1.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0322 0.6114 1.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9617 -0.0297 -0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4052 1.1540 -0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9188 -0.7764 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6724 2.2438 -1.1747 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3391 -0.8164 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5526 1.7442 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0754 3.5782 -1.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2364 0.5377 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6920 2.4834 1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0596 0.0704 0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5153 2.0162 2.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1990 0.8097 1.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0239 -2.1853 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7423 -2.4700 0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5983 -2.9866 -0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0350 -3.5561 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8909 -4.0727 -1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6093 -4.3576 -0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0323 -0.8795 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3459 2.0992 -0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6317 2.7909 2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6801 1.3983 2.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8592 2.3462 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4286 1.4704 2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3566 -0.1253 1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 0.1511 2.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2641 0.5675 -1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7445 1.5813 -2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1377 -0.0182 -1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1614 3.4219 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6222 2.5907 3.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8379 0.4503 2.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2788 -1.8751 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5960 -2.7691 -1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0387 -3.7803 0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3382 -4.6967 -2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0589 -5.2037 -1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 4 18 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 6 15 2 0 0 0 0 7 23 1 0 0 0 0 7 26 1 0 0 0 0 8 20 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 2 3 0 0 0 14 40 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 46 1 0 0 0 0 28 30 2 0 0 0 0 28 47 1 0 0 0 0 29 31 2 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 443046 > <PUBCHEM_CONFORMER_RMSD> 1.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 40 5 53 25 36 55 22 39 47 29 19 48 27 24 8 42 44 31 52 10 20 11 32 49 9 6 18 2 30 54 3 21 50 46 12 17 35 37 14 51 43 7 34 26 13 38 33 45 4 41 28 16 23 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 42 1 -0.14 10 -0.06 11 -0.1 12 0.09 13 0.09 14 -0.19 15 0.72 17 0.62 18 1.16 19 -0.14 2 -0.34 20 0.36 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 0.1 33 0.1 4 -0.34 40 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 -0.43 50 0.15 6 -0.57 7 -0.17 8 -0.56 9 -0.19 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 9 12 13 hydrophobe 6 19 21 22 23 24 25 rings 6 26 27 28 29 30 31 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0006C2A600000001 > <PUBCHEM_MMFF94_ENERGY> 76.2862 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.447 > <PUBCHEM_SHAPE_FINGERPRINT> 10319688 45 18408886252183514813 10483366 6 18263340557547913493 10622 236 17981883357127569071 10940486 97 18261397710936759388 11069576 57 17259612072886463607 11477941 20 17603592932721604156 11552529 35 18272087244590851513 12522641 33 17901375707504350837 12633257 1 18130799949029773337 13690498 29 18187364311614508140 14068700 675 18199185273347856439 14114206 34 17240474836533601617 14117953 113 18409448077598855285 14202776 33 17895208662104038092 14856354 85 17989216919069101276 14910302 57 18271515498354452355 14950920 106 17846222184649182593 15021287 119 17530692000543293134 17492 89 17760650661030968463 20775530 9 18265325286893419171 23516275 137 17904794109907133402 23559900 14 18271800289178056961 397830 11 18200580493805973064 4017518 198 18270685247502517623 4435113 14 17774177712301249286 4573279 73 18043824280511965284 484985 159 18336816542412188335 613672 6 17899401275844515563 8863177 126 18343579677289446466 > <PUBCHEM_SHAPE_MULTIPOLES> 595.43 13.98 5.32 1.86 26.67 1.83 -0.28 9.79 -0.67 -8.48 2.66 -0.79 -1.31 -0.69 > <PUBCHEM_SHAPE_SELFOVERLAP> 1266.778 > <PUBCHEM_SHAPE_VOLUME> 333.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1032: Cyhalothrin
