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Showing structure for CHEM043416: metabolite M2 of Flufenacet
16212225 -OEChem-10101915033D 32 32 0 0 0 0 0 0 0999 V2000 -2.8803 -1.6037 -0.1751 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5933 -1.8453 -0.0198 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3987 1.2252 0.4013 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4192 -3.1686 -0.1720 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1480 -1.1994 -1.5438 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8591 -1.4051 0.8790 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0767 1.2042 0.0614 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0881 2.6616 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 0.4121 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3382 0.6069 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4431 3.3557 1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6021 3.1792 -1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 -0.9090 0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5100 -0.3220 1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9310 0.3839 -1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 -1.0845 1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0990 -0.3786 -1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4723 -1.1127 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1585 2.8914 -0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5319 3.3063 1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0114 2.9178 2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1736 4.4178 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6870 3.0384 -1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2299 2.6644 -2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4122 4.2503 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1588 -1.2425 1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6064 -1.3345 -0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9162 -0.2930 2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6503 0.9458 -1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9713 -1.6522 2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7171 -0.4022 -2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2562 -3.5608 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 13 1 0 0 0 0 2 18 1 0 0 0 0 3 10 2 0 0 0 0 4 32 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 17 2 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 16212225 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 25 36 44 32 13 37 30 8 34 22 20 40 23 45 26 21 27 38 39 14 41 49 10 31 17 50 15 43 19 11 48 28 2 4 29 5 42 35 3 16 46 9 24 18 12 7 6 47 33 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 1.38 10 0.57 13 0.17 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.19 2 -0.19 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.5 4 -0.68 5 -0.65 6 -0.65 7 -0.48 8 0.3 9 0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 8 11 12 hydrophobe 4 1 4 5 6 anion 6 9 14 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00F7610100000001 > <PUBCHEM_MMFF94_ENERGY> 54.8678 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.576 > <PUBCHEM_SHAPE_FINGERPRINT> 11578080 2 17823393007658286484 12202030 40 17417543393190150454 12500047 106 17906164050129182520 12553582 1 18411705425693232331 12707595 3 18337668745227347375 13140716 1 18412831269707283361 13533116 47 17907586079753321899 13931106 250 18118667847244552364 14787075 74 18190458449652975016 14817 1 13180751497480662861 16752209 62 18046050571839554589 16945 1 16177066390046347664 20291156 8 18409172142270528491 20361792 2 18411697729169496551 20600515 1 18130513014864792387 20645477 70 17907008840137485223 20671657 53 18337952406336909599 21634736 98 18260840323244807062 21731516 1 18339364179251201691 22112679 90 18339379503483601793 2255824 54 17831022690578129733 23114952 82 17826223288221826909 23184049 29 18411133606964433440 23402539 116 18260832558086451430 23419403 2 17178498729030311268 23526113 38 17605841540872940819 23557571 272 18343579621286176936 23559900 14 18269264674358211842 23598288 3 17826821168769895032 257057 1 18411415154501913909 2748010 2 18339062882884485953 458136 41 17325225407656494097 568465 68 16917066633876133406 6338986 31 18410567431042069406 7364860 26 17982172532510570833 74978 22 18267020755509158927 81228 2 18339922593539934017 90525 40 17828207588618436560 > <PUBCHEM_SHAPE_MULTIPOLES> 338.55 6.04 3.6 1.25 1.9 2.54 -0.13 -6.16 -0.44 -2.14 -0.01 0.08 0.3 -0.39 > <PUBCHEM_SHAPE_SELFOVERLAP> 682.365 > <PUBCHEM_SHAPE_VOLUME> 200 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043416: metabolite M2 of Flufenacet
