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Showing structure for CHEM043901: Bixafen
11434448 -OEChem-10101915213D 39 41 0 0 0 0 0 0 0999 V2000 3.2688 3.1068 2.3498 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6501 4.4901 -0.5503 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6629 -4.4981 0.0628 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7411 -1.3472 1.2494 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8460 -1.4630 -0.9222 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2433 -1.9756 0.1045 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3178 -0.6660 -0.0931 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1096 2.4067 -0.1234 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2757 1.7451 -0.0309 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0497 -1.2382 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7064 -1.6179 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5201 0.3461 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4383 0.1524 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8952 0.4657 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7037 -0.8793 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0141 1.5942 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0475 -2.2147 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3628 -2.9668 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6482 0.8965 0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6029 0.7491 -1.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 -3.5636 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3616 -3.9397 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9169 -0.5913 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1075 3.8479 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0228 2.2371 0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9775 2.0898 -1.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 2.8338 -0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0045 0.2913 -0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0185 2.0097 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0997 -1.9417 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6441 -3.3538 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5187 0.4304 1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4424 0.1834 -2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9341 -0.1895 0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0963 -4.9908 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6678 4.1451 -1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5815 4.2414 0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0784 4.2090 -0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1010 2.5387 -2.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 27 1 0 0 0 0 3 21 1 0 0 0 0 4 23 1 0 0 0 0 5 23 1 0 0 0 0 6 15 2 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 24 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 23 1 0 0 0 0 16 29 1 0 0 0 0 17 21 2 0 0 0 0 17 30 1 0 0 0 0 18 22 2 0 0 0 0 18 31 1 0 0 0 0 19 25 1 0 0 0 0 19 32 1 0 0 0 0 20 26 2 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 22 35 1 0 0 0 0 23 34 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11434448 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 23 18 36 35 33 40 39 31 17 24 25 37 34 32 19 20 15 21 42 41 38 16 22 26 3 29 27 2 28 30 7 5 9 12 11 8 6 4 10 14 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.18 11 0.12 12 -0.09 14 0.11 15 0.72 16 -0.3 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 0.19 22 -0.15 23 0.86 24 0.26 25 0.18 26 -0.15 27 0.18 28 0.37 29 0.15 3 -0.19 30 0.15 31 0.15 32 0.15 33 0.15 35 0.15 39 0.15 4 -0.34 5 -0.34 6 -0.57 7 -0.55 8 0.31 9 -0.71 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 6 acceptor 1 7 donor 1 9 acceptor 5 8 9 12 14 16 rings 6 10 11 17 18 21 22 rings 6 13 19 20 25 26 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00AE79D000000001 > <PUBCHEM_MMFF94_ENERGY> 66.3811 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.447 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 17405113693463719552 10439779 11 18124303909689773784 10498660 4 18193280916769528117 10670039 82 18262528103516524084 1100329 8 17906457623644137961 11582403 64 16986286534811389968 11725454 13 16842460548337402496 12403259 226 18264487274132818215 12788726 201 16963786292006029250 13140716 1 18191303986711117914 138480 1 18265616472775056188 13911987 19 17975122451432340813 13965767 371 17968646246293167796 14466204 15 18338510855697296520 14790565 3 17905339768427337917 15297060 5 17978814602725375780 16087824 20 17184753489550645996 17492 89 18336549322474396779 18681886 176 18196926682495128594 19930381 70 18409448115758292181 20567600 299 18197491818654526820 20600515 1 17765720113855749524 20775438 99 17613949155581719949 21065198 57 18265896857030345211 21133410 127 17967816032983499756 21860390 5 17983292625489585855 22149856 69 18264507238122427795 23558518 356 18335419011646372531 23559900 14 18335698278840756487 249057 3 17978508638197973605 345986 75 16595328430288438266 350125 39 18409172129659790326 57124632 79 18411692214679525312 6287921 2 18335143098124393519 6442390 28 18122352529963408838 6443956 14 18122907521601133790 6700243 42 16178246823986703940 7808743 9 17761214710553896876 84936 182 18341897398328199208 9709674 26 18335425617195511851 9981440 41 18192427687303762562 > <PUBCHEM_SHAPE_MULTIPOLES> 516.75 9.44 6.21 1.17 10.5 1.84 0.35 -4.86 0.44 -6.26 0.14 -1.24 -0.99 0.46 > <PUBCHEM_SHAPE_SELFOVERLAP> 1115.843 > <PUBCHEM_SHAPE_VOLUME> 287.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043901: Bixafen
