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Showing structure for CHEM017748: Chlorfluazuron
91708 -OEChem-10091912503D 43 45 0 0 0 0 0 0 0999 V2000 2.1559 -1.0035 2.8399 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4673 -2.2979 -2.4322 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3841 -2.6736 0.6994 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3490 2.0533 -0.3442 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9216 2.8835 -1.7503 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7806 3.3844 0.3611 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7173 -1.2522 -1.4397 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.1903 2.2189 1.4483 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5052 -1.9104 0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5294 -0.0795 1.8923 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2203 0.6089 2.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8845 -0.7333 -0.2697 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0593 -0.1051 0.1431 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8701 0.3068 -0.1847 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5111 -1.0342 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1794 -1.6211 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0782 -0.8903 1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 -1.4654 -1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4329 -1.1857 1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5713 -1.7609 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4101 -0.8836 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 1.1880 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7608 -1.1266 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4229 0.4795 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6294 -0.0612 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7805 -0.2883 0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7452 1.3184 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2140 0.3311 0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0222 2.3479 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6281 -0.3322 -1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3771 1.4337 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7873 -0.1897 -1.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5364 1.5761 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7414 0.7644 -1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4453 -0.5576 2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2620 -1.5726 -2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2563 -0.8589 -1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7020 -0.2068 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2895 2.2688 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1314 -0.2871 -0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9467 -0.8217 -2.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2792 2.3190 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6441 0.8754 -2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 23 1 0 0 0 0 4 29 1 0 0 0 0 5 29 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 10 26 2 0 0 0 0 11 28 2 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 12 37 1 0 0 0 0 13 26 1 0 0 0 0 13 28 1 0 0 0 0 13 40 1 0 0 0 0 14 21 1 0 0 0 0 14 27 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 20 2 0 0 0 0 18 36 1 0 0 0 0 21 23 2 0 0 0 0 22 25 2 0 0 0 0 22 27 1 0 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 24 28 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 38 1 0 0 0 0 27 39 1 0 0 0 0 30 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 32 41 1 0 0 0 0 33 34 1 0 0 0 0 33 42 1 0 0 0 0 34 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91708 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 26 28 23 31 27 29 15 35 32 14 4 22 30 21 34 5 16 24 6 18 20 25 17 11 33 12 7 19 8 13 10 3 2 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 43 1 -0.18 10 -0.57 11 -0.57 12 -0.55 13 -0.49 14 -0.62 15 0.12 16 0.08 17 -0.15 18 -0.15 19 0.18 2 -0.18 20 0.18 21 0.39 22 -0.14 23 0.18 24 0.09 25 -0.15 26 0.69 27 0.16 28 0.54 29 1.16 3 -0.18 30 0.19 31 0.19 32 -0.15 33 -0.15 34 -0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.34 40 0.37 41 0.15 42 0.15 43 0.15 5 -0.34 6 -0.34 7 -0.19 8 -0.19 9 -0.17 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 10 acceptor 1 11 acceptor 1 12 donor 1 13 donor 1 14 acceptor 1 9 acceptor 6 14 21 22 23 25 27 rings 6 15 16 17 18 19 20 rings 6 24 30 31 32 33 34 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <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> 5 > <PUBCHEM_CONFORMER_ID> 0001663C00000001 > <PUBCHEM_MMFF94_ENERGY> 91.9661 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.776 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 14418143906794484079 10533779 47 15936679381988820296 10554248 39 18201162061862789326 11315181 36 18412824682487973759 11443803 9 17917983997955350362 12522641 126 16701752531757711566 12522641 24 17749944463271760258 12539765 74 18411986827603122159 12664476 115 18113334198934197780 13668630 136 13398625053048314527 13685833 64 11312056551785822067 14028597 1 11891323228231491277 14118638 360 16271648889172189783 1454969 45 18131632279316272293 14675020 138 14923940133264773128 15131766 46 18265328603035361740 15183329 4 17704076195991595833 15276724 80 18262792965886229077 15301273 46 15864070940735288362 15352257 5 10735870677922436981 15419008 47 16588020182883199845 15455200 26 17483105339675414728 1577012 14 18272654553709244115 15840311 113 18186803565195496726 16994733 274 18335416923949102680 17134984 74 12895079501121005732 1754911 235 18343866619110912628 17686467 74 18186801418487074469 1818759 1 8430322355120959232 18335252 114 18343022194882309252 19841028 212 9511467719365884460 2026 5 11671798043501975604 20771845 171 17917997131701747326 21033648 29 16950565519285627722 21150785 3 17988921159415714243 21362857 166 16343430510112777324 21792934 111 15141226698934931907 23522609 53 17416990360294935355 23576562 1 17488453264255093021 24771293 8 18410298008213570981 249057 25 17987806207069552938 255183 451 17841439129413830350 27425 322 18335985350477203118 33532 11 9943804486909280373 397638 26 16008751307994673073 397830 11 17749966564387397178 4073 2 18342461426888981639 4093350 32 16515676706883897354 4169191 19 18409173225024546617 4258327 124 18343586274058604295 4403749 210 17967819400901737467 44880568 143 18199190573548665309 4516262 110 18338238263150992116 45377200 153 12678877079543570237 4625314 4 18412261701309726079 504579 68 16559028273562483569 5104073 3 13768510690190786447 54039377 194 8935011373677677336 6058803 2 16626893295971609811 6636735 143 17023473069565098736 70634741 139 18336548335032930147 > <PUBCHEM_SHAPE_MULTIPOLES> 636.39 28.93 2.67 1.9 31.5 1.58 -0.31 19.91 6.94 -6.93 0.66 1.07 -0.57 -2.39 > <PUBCHEM_SHAPE_SELFOVERLAP> 1367.939 > <PUBCHEM_SHAPE_VOLUME> 354.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM017748: Chlorfluazuron
