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Showing structure for CHEM008355: Metconazole II
86210 -OEChem-10091916393D 44 46 0 1 0 0 0 0 0999 V2000 -6.1198 0.1148 0.6438 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 0.0477 -1.5361 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7359 -1.9659 0.3872 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 -2.2296 1.0701 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -3.8364 -0.4944 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0507 0.4296 -0.1741 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8081 1.7621 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5516 0.7312 0.1459 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9707 2.3504 1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5311 2.0922 0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5085 -0.7679 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3931 0.7117 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8091 2.7258 -1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2688 1.5796 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8283 0.5619 -0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0043 -2.9143 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3752 -0.7075 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5874 1.6956 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7061 -0.8463 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9183 1.5570 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 -3.3777 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4778 0.2860 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1714 0.0441 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1589 3.4168 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1756 1.8309 2.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1398 2.0900 1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1978 2.8979 0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4238 -0.5749 1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5505 -1.0326 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1629 -0.1376 -1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2733 1.6042 -1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1928 3.7118 -0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4493 2.3482 -1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8097 2.8735 -1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 1.0641 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7454 2.5492 0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3525 1.0049 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1754 -0.0913 -1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -2.8955 -1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -1.5958 -0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1667 2.6912 -0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1292 -1.8429 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5080 2.4482 0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6417 -3.8956 0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 6 1 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 16 1 0 0 0 0 4 21 2 0 0 0 0 5 16 2 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 18 41 1 0 0 0 0 19 22 2 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 86210 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 10 23 42 43 41 29 27 17 9 38 37 16 30 39 21 45 11 44 36 24 4 12 7 1 20 40 26 28 32 34 33 14 19 15 6 8 5 22 25 35 18 2 13 31 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.18 11 0.26 12 0.14 15 -0.14 16 0.04 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 0.37 22 0.18 3 0.31 38 0.4 39 0.15 4 -0.71 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 2 donor 3 3 5 16 cation 3 4 5 21 cation 3 7 13 14 hydrophobe 5 3 4 5 16 21 rings 5 6 7 8 9 10 rings 6 15 17 18 19 20 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 000150C200000003 > <PUBCHEM_MMFF94_ENERGY> 67.4309 > <PUBCHEM_FEATURE_SELFOVERLAP> 43.361 > <PUBCHEM_SHAPE_FINGERPRINT> 10064457 181 18266174113995899252 10616163 171 18263644120755774331 11370993 70 18337385045383399793 114674 6 18188213087700263891 12035758 1 18338218398642665450 12107183 9 17695074297581216153 12506688 2 18121776127924522523 12553582 1 17690837861271454159 12596602 18 17774178893743880859 12788726 201 17274832294701639129 13140716 1 18337662117871231386 13533116 47 18341894057550427201 13583140 156 18340757162221910805 13785724 45 17481159903724175295 138480 1 18122904218296756842 14178342 30 18335136557353405551 14223421 5 18335979749564886469 14790565 3 18265621072469564349 14863182 85 18261119581522455980 15927050 60 18269269227040012894 19591789 44 18339076120079018262 19784866 9 18341889680135182216 20157964 124 18337381657514319373 20567600 347 18334010618306807771 20600515 1 17122545350965180264 20645477 70 18335972083153491887 20739085 24 18334572400504131224 21120745 212 17337043598914410062 21197605 99 18118975925972050435 21421861 104 18266179431044157913 2255824 54 18408606959029071980 23419403 2 17537205477061014258 23558518 356 17552342693947927525 23559900 14 18335415717237755453 238 59 18334306352664527451 3117164 225 17908440065327692721 314173 41 17978231552256112543 3323516 105 18335988566948024763 33824 294 18408884036043388115 4340502 62 18339644537510015777 458136 41 18409456907112832676 5104073 3 18335708179299764657 633830 44 18058445581157529437 6442390 28 18267025153164903243 6443956 14 18193556657980436854 7097593 13 18125718989891744561 7364860 26 18340483361623393630 81228 2 17181069546050311184 8272917 22 18411703166798475261 9709674 26 18334577898183459539 > <PUBCHEM_SHAPE_MULTIPOLES> 433.81 8.46 3.89 1.08 12.4 3.92 -0.06 -3.73 1.17 -3.47 0.15 -0.48 -0.23 0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 917.743 > <PUBCHEM_SHAPE_VOLUME> 247.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008355: Metconazole II
