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Showing structure for CDB006248 (Spirotetramat)
9969573 -OEChem-12292200163D 54 56 0 0 0 0 0 0 0999 V2000 5.8816 -0.6174 -0.0067 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 1.0521 0.8913 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 -3.2432 -1.0402 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5385 3.2146 0.7015 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1617 2.0087 -1.2228 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3925 -1.8977 -0.4619 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6253 -0.5850 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3985 -0.7044 1.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3514 0.3235 -0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8610 -1.0931 1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8142 -0.0760 -1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5590 -0.1526 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1935 -0.1619 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7237 -1.0639 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0508 -2.2185 -0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1805 -0.9769 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5684 0.2307 -0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8849 -1.4276 1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8958 -0.4285 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2521 2.0826 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2865 -0.3325 -1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2755 -1.3316 1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1673 -2.0198 2.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9764 -0.7841 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0364 0.2527 -2.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7449 4.3964 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0503 5.5533 0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9273 -1.4424 2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3693 0.2564 1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3393 1.3616 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8509 0.3079 -1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3934 -1.0855 2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9300 -2.1263 0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8800 -1.0374 -1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2607 0.6648 -1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 0.8450 0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1366 -2.5241 -0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3105 -0.0121 -1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 1.2909 -0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6395 0.0368 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3644 -0.0765 -1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8295 -1.6784 2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4922 -1.2849 2.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8627 -2.3420 3.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5951 -2.9027 2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0599 -0.7166 0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2522 -0.5226 -2.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9828 0.6962 -1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4591 1.0497 -2.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5857 4.2388 -0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1599 4.6142 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2260 5.7114 1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9427 5.3422 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2140 6.4750 0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 13 1 0 0 0 0 2 20 1 0 0 0 0 3 15 2 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 20 2 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9969573 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 14 26 4 11 25 15 9 3 18 16 5 8 24 21 12 13 6 2 10 17 22 7 23 20 19 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.56 12 0.28 13 -0.06 14 -0.01 15 0.62 16 0.03 17 0.28 18 -0.14 19 -0.15 2 -0.23 20 0.87 21 -0.14 22 -0.15 23 0.14 24 -0.15 25 0.14 26 0.28 3 -0.57 37 0.37 4 -0.43 41 0.15 42 0.15 46 0.15 5 -0.57 6 -0.73 7 0.44 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 3 acceptor 1 6 donor 5 6 7 13 14 15 rings 6 16 18 19 21 22 24 rings 6 7 8 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <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> 00981FA500000001 > <PUBCHEM_MMFF94_ENERGY> 72.6504 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.453 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 18339925905144218369 10906281 52 18336271128741183501 10930396 42 18052783049688719848 12166972 35 17987233511983036035 12236239 1 17894347791918292942 12293681 160 18187076243783799049 12293681 4 18334020480216084851 12467345 10 16877659063078403982 12788726 201 18335693889131063880 13134695 92 18337948004190700973 13140716 1 18410578379130511249 13583140 156 17895758516259334258 13911987 19 18410006654416239431 14028597 1 17895476904349689953 14363568 33 18120382205285255073 14955137 171 18267036130901215675 1601671 61 18411702080066332283 16752209 62 18340199700962009930 17357779 13 18272645736431561737 1813 80 18130805472014882733 20600515 1 18058188265371325772 21033648 29 17846491560940468827 21285901 2 17917445193758967294 21641784 216 18336277751539245172 21792961 116 18186519886663367867 23175994 123 18409735088371756347 23402539 116 18130787875681771966 23558518 356 17832979447624037171 23559900 14 17822844274120545650 23569914 2 16231909420307674836 266924 87 18268989778443386102 283562 15 18339643334818907040 3493558 16 17095815428645862685 350125 39 18126572215357955350 5171179 24 17917130784688999769 7226269 152 18260545589487827713 7495541 125 18116158946979325155 81228 2 18192435164942343513 > <PUBCHEM_SHAPE_MULTIPOLES> 521.32 10.43 4.31 1.6 9.27 9.46 0.13 -3.86 -2.76 -2.44 1.37 -1.16 -0.43 0.3 > <PUBCHEM_SHAPE_SELFOVERLAP> 1106.881 > <PUBCHEM_SHAPE_VOLUME> 291.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB006248 (Spirotetramat)
