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Showing structure for CHEM017735: Bromofenoxim
86287521 -OEChem-10091912503D 31 32 0 0 0 0 0 0 0999 V2000 4.2495 3.1404 -1.3847 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.8034 -1.5558 0.7154 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6525 -1.0890 0.8685 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5580 1.2352 -0.5979 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0485 -2.3238 -1.9460 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.9279 -3.3374 -0.2086 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6920 2.6470 0.4935 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.3509 1.0002 -0.7999 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5865 -2.2938 -0.8137 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.4954 1.5356 -0.0545 N 0 3 0 0 0 0 0 0 0 0 0 0 0.4218 -0.2982 0.4412 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8168 -1.0341 -0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8511 -0.4578 0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2661 0.8628 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0244 -0.3739 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0928 0.7789 1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8411 -0.3620 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3003 1.4392 1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0020 -1.0817 0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9278 0.8940 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1755 1.4303 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2497 -0.5453 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3365 0.7107 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5401 -0.9217 0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7640 -0.8414 -1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3524 1.2355 1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4546 2.4002 1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9309 -2.0611 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0286 1.4631 -0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5264 -1.9206 1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4236 2.1082 -1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 23 1 0 0 0 0 4 31 1 0 0 0 0 5 9 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 11 24 2 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 25 1 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 18 27 1 0 0 0 0 19 22 1 0 0 0 0 19 28 1 0 0 0 0 20 21 2 0 0 0 0 20 29 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 24 30 1 0 0 0 0 M CHG 4 5 -1 7 -1 9 1 10 1 M END > <PUBCHEM_COMPOUND_CID> 86287521 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 20 12 21 26 7 23 22 11 10 25 18 5 15 19 14 24 13 17 4 8 16 3 9 6 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.11 10 0.91 11 -0.51 12 0.13 13 0.08 14 0.13 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.11 20 -0.15 21 0.11 22 0.11 23 0.08 24 0.3 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.02 30 0.06 31 0.45 4 -0.53 5 -0.52 6 -0.52 7 -0.52 8 -0.52 9 0.91 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 hydrophobe 1 11 acceptor 1 2 hydrophobe 1 4 donor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 6 12 13 14 15 16 18 rings 6 17 19 20 21 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 0524A4A100000002 > <PUBCHEM_MMFF94_ENERGY> 73.4668 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.06 > <PUBCHEM_SHAPE_FINGERPRINT> 10595046 47 18264771150302234950 11089746 13 18186519882441902952 11315181 36 16773792602065138466 12107183 9 18336542695408086930 12236239 1 18408602565467263290 12616971 3 18186798093575738986 12788726 201 17489027037873916409 13073987 5 18263081171029316986 13167372 99 18334859368575240976 13167823 11 18339360868216791618 14117953 113 18340486643200116836 15064981 113 17845656928593949780 15064981 194 18265634215417104001 15183329 4 18341619174968707658 167882 2 17986396581676377431 17844677 252 18262809587103728554 18335252 114 18187638064134512604 19489759 90 17274820229367844499 20511986 3 18410563003395134504 21033648 144 17750510857630307094 21033648 29 15936677255420416766 21033650 10 16199330705850081456 21709351 56 18335136510304249494 23402655 69 18409730677450931906 23559900 14 17917417770144985968 249057 3 18411418384886993658 268830 7 17822002151397605920 2838139 119 18188205408425222077 29717793 49 18272654511582503966 300161 21 18413105074394298370 3004659 81 18411981330714045202 3472631 163 18409733958552894709 34797466 226 17060062609430636976 4073 2 17749678493089869754 474 4 18186523228353139562 497634 4 18042118920196190911 5104073 3 17603866758355973880 559249 180 18343015571278179090 57724786 102 16950856915673891156 59755656 520 17313105237343326019 633830 44 18040433330426711298 67856867 119 18339357582793455968 > <PUBCHEM_SHAPE_MULTIPOLES> 455.63 17.29 2.94 1.15 4.3 0.48 -0.26 5.4 -0.6 -0.08 -1.04 -0.43 -0.1 -2.99 > <PUBCHEM_SHAPE_SELFOVERLAP> 950.254 > <PUBCHEM_SHAPE_VOLUME> 266.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM017735: Bromofenoxim
