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Showing structure for CHEM008110: Mepronil
41632 -OEChem-10201903453D 39 40 0 0 0 0 0 0 0999 V2000 4.2367 -0.4482 0.6280 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7965 2.1158 -0.3017 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4996 0.2264 0.2021 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4002 -1.5717 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1839 0.3772 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8227 0.7326 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9167 0.1209 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8817 -0.1215 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4666 -0.5564 -0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7404 -1.4649 -0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2919 -2.8511 0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7011 0.9111 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 1.7224 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0261 2.0701 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5322 0.0486 1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3281 2.5687 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6319 -1.3059 -0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8288 -0.4953 -2.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6975 -0.7008 1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2475 -1.3780 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6221 -1.5929 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6992 -1.1656 0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5733 -0.7638 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9035 -2.3117 -1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7904 -0.5394 -1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5640 -1.4264 -0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 -3.7365 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3202 -2.9151 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0516 -2.8751 1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4191 2.1163 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2467 2.7872 -0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1136 0.5720 2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5034 3.6159 -0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0739 -1.8399 -1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8298 -0.9425 -2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4106 -1.0418 -3.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7526 0.5417 -2.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1767 -0.7570 2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1548 -1.9616 0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 12 2 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 23 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 21 1 0 0 0 0 5 8 1 0 0 0 0 5 13 2 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 15 2 0 0 0 0 8 22 1 0 0 0 0 9 17 2 0 0 0 0 9 18 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 19 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 20 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 41632 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 25 15 24 10 23 9 6 12 20 21 13 8 18 16 7 19 14 22 1 11 17 4 5 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.36 12 0.54 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.14 19 -0.15 2 -0.57 20 -0.15 22 0.15 23 0.37 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 0.28 5 0.08 6 0.12 7 0.09 8 -0.15 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 3 donor 3 4 10 11 hydrophobe 6 5 6 8 13 14 16 rings 6 7 9 15 17 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 0000A2A000000003 > <PUBCHEM_MMFF94_ENERGY> 70.6045 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 9871742490598218561 10319926 262 15051744083253337348 10622 236 17700671103471470847 10912923 1 17632020865839185177 11089746 13 11314305057966103226 12107183 9 18198920106156338417 12236239 1 18059859515141263627 12403259 118 13254788066709368955 12422481 6 17346041052207998318 12553582 1 18339073801187315394 12596602 18 17060618910648213842 12633257 1 16343702166377218211 12916754 54 18411982468405982033 13009979 54 18059868220644925304 13167823 11 18202563990337004986 13533116 47 18271245036016766603 13551218 46 18131072623613622143 13955234 65 18269272533837627720 1420 369 18342174466436504898 14251732 14 14779558923789282795 14251764 30 18199761237131546710 14350574 20 18114186349450152786 14528608 73 11314030188174515802 14576447 43 18408605830143528978 14767858 380 18261129465360568854 15188451 53 16486960830900854143 15537594 2 18200879585920782748 15961568 22 15141522613818591596 17780758 139 17275102782444922802 17844677 252 18409733958384297141 17870717 6 17022902354975320419 17959699 21 8286208244564767367 1813 80 18342187630864689012 18186145 218 17385436635504175241 18222031 100 18412257312274648730 193927 3 18408045100039190986 200 152 18337666520782343825 20028762 73 18202280324896273862 20281475 54 18129940195292692077 20645477 70 18260823839012579928 20693207 138 17604150414785511043 20871999 31 16153710903314389069 21065198 48 18059864995045104681 212916 134 15410624679086931151 221490 88 18334857208211796800 22950370 63 18339088069105238706 23175994 123 17967812799694862133 23503953 91 16702303459712093329 235170 7 16443349724155733142 23557571 272 16878492544801235301 23559900 14 17895477032629093064 23596394 208 17385714781923228298 23598288 3 18131070403279189997 239999 70 17677046962234612328 312423 11 18409459088967249256 314194 84 18410578375172842066 34797466 226 16298678273089491967 351380 3 18272934899568855766 4259306 186 18260266317792533458 46194498 28 17313108600566073110 5104073 3 18270957951871134536 5281201 14 17676482877940339596 573450 72 17132114667165763519 5924683 9 14764050299378847925 7064713 232 16702300143881719086 7970288 3 18338232661733676338 9709674 26 18261111910805778369 > <PUBCHEM_SHAPE_MULTIPOLES> 394.87 12.77 2.49 1.3 1.39 0.21 -0.42 -9 0.41 3.34 -0.02 -1.62 -0.4 -0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 835.191 > <PUBCHEM_SHAPE_VOLUME> 222.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008110: Mepronil
