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Showing structure for CHEM017359: Metalaxyl-M
11150163 -OEChem-10091912303D 41 41 0 1 0 0 0 0 0999 V2000 3.8211 0.7507 0.3530 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1489 -3.4655 -0.0748 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0191 -2.3263 0.7130 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5373 -0.6090 -0.9841 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2638 -0.0893 0.4490 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4767 0.5921 0.8229 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8977 0.7157 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7644 1.0786 1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0393 1.0510 -1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2817 2.0984 0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1396 -1.5086 0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6548 0.1669 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8730 1.8460 0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1477 1.8184 -1.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5866 0.6982 2.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 0.6410 -2.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0645 2.2159 -0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 -2.0547 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9790 0.4092 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3813 -4.0287 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 0.2821 1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1979 2.6005 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1173 2.4684 -0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4976 2.4797 1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5973 2.1648 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3114 2.1169 -2.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6564 1.1058 2.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4019 1.0827 3.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5826 -0.3896 2.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1569 -0.4262 -2.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 0.8167 -3.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8497 1.2208 -2.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9273 2.8139 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9838 -1.7415 0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4094 -1.6970 -1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8357 0.9425 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8474 0.7210 -1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1703 -0.6664 -0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1933 -3.7491 0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2816 -5.1174 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6095 -3.7008 -1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 19 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 21 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 14 2 0 0 0 0 9 16 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 18 1 0 0 0 0 13 17 2 0 0 0 0 13 25 1 0 0 0 0 14 17 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11150163 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 29 21 24 14 28 22 37 4 20 13 6 2 35 18 26 16 19 34 23 31 27 30 32 10 36 5 17 33 11 12 7 8 25 9 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.43 11 0.57 12 0.66 13 -0.15 14 -0.15 15 0.14 16 0.14 17 -0.15 18 0.34 19 0.28 2 -0.56 20 0.28 25 0.15 26 0.15 3 -0.57 33 0.15 4 -0.57 5 -0.48 6 0.36 7 0.12 8 -0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 7 8 9 13 14 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 00AA235300000001 > <PUBCHEM_MMFF94_ENERGY> 88.4094 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.314 > <PUBCHEM_SHAPE_FINGERPRINT> 11578080 2 14176999153844801193 12035759 4 17466245422801931188 12403814 3 17749119914927903804 12423570 1 17607563234364097057 13004483 165 17979066412193966398 14817 1 17412789242355725409 15219456 202 17606123866216603185 15309172 13 18336267821131465232 16945 1 18265876112074658979 17357779 13 18053650658050851455 17980427 23 17168441389018454197 19765921 60 18057587785856697361 20344682 1 17967819293242431781 20600515 1 17104783195863776618 21160774 45 18410007767171198123 22112679 90 17757866645753478167 23419403 2 14830842293112504671 23493267 7 17059205926864457937 25 1 18270114600603723828 2748010 2 18192166905274047579 283562 15 18192988447051307074 3729539 64 17688333200271044998 495365 180 17903335031943207253 57262259 84 18267018551615956007 5845 1 17610615693380806817 633830 44 17843411678141166476 77492 1 17343483528164071977 81228 2 18118120513792161010 8272917 22 17836927798491235849 84936 31 17904203624748733479 9925002 15 18044674223915552317 > <PUBCHEM_SHAPE_MULTIPOLES> 383.13 5.38 3.6 1.71 7.1 5.23 0.04 -2.13 0.53 -3.65 0.37 -0.88 -0.78 0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 787.566 > <PUBCHEM_SHAPE_VOLUME> 220.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM017359: Metalaxyl-M
