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Showing structure for CHEM043890: Flamprop-M-methyl
5486064 -OEChem-10101915213D 38 39 0 1 0 0 0 0 0999 V2000 -2.5823 -3.1687 -1.7545 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5068 -3.6006 1.1774 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5373 -0.1413 -0.1341 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0920 2.6906 -1.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8841 0.4476 1.3509 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9404 0.3471 -0.5737 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2848 -0.0163 -0.9422 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0253 -0.7010 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3189 -1.4371 -1.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4688 1.6925 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2508 0.1292 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9235 1.9405 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7285 -1.3330 -1.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0048 -0.9656 1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 -2.3300 -0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 -1.9626 1.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 2.2428 1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9371 1.8652 -1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6738 -2.6449 0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5027 2.4769 1.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2535 2.0994 -0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5362 2.4053 0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5098 -0.0360 0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6186 0.6868 -1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3263 -1.6744 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0943 -2.1948 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6531 -1.5687 -2.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6715 -1.0719 -2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5999 -0.4329 1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9365 -2.2055 2.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3865 2.3028 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7249 1.6301 -2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7228 2.7151 2.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0583 2.0436 -1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5613 2.5874 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4891 -0.2773 0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2857 -0.7495 1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5373 0.9859 1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 19 1 0 0 0 0 3 11 1 0 0 0 0 3 23 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 14 29 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 16 30 1 0 0 0 0 17 20 1 0 0 0 0 17 31 1 0 0 0 0 18 21 2 0 0 0 0 18 32 1 0 0 0 0 20 22 2 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5486064 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 42 59 45 51 62 48 25 37 35 50 27 30 53 38 9 34 60 11 52 61 58 15 18 32 24 43 49 10 39 54 46 16 26 56 19 36 17 6 41 44 47 8 23 55 31 20 5 57 28 7 22 40 3 33 14 29 2 21 13 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.18 10 0.54 11 0.66 12 0.09 13 -0.15 14 -0.15 15 0.18 16 -0.15 17 -0.15 18 -0.15 19 0.19 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 0.28 28 0.15 29 0.15 3 -0.43 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.57 5 -0.57 6 -0.48 7 0.36 8 0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 4 acceptor 1 5 acceptor 6 12 17 18 20 21 22 rings 6 8 13 14 15 16 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 0053B5F000000001 > <PUBCHEM_MMFF94_ENERGY> 92.56 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.298 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 17978249466538414997 1100329 8 18408602586847556841 11578080 2 17345185808281283737 121448 382 18338789014537430173 12293681 4 18264768934310665439 12422481 6 17978833144473194283 12788726 201 18265625448934970815 13052359 8 18333729100527960883 13134695 92 17691960883866505583 13140716 1 18194690490934572411 13583140 156 16588027879222415956 13681431 1 17689430915995069103 14787075 74 18059563677246010073 15209289 33 17696482779832815932 15309172 13 18118692023536684348 16945 1 18335155205843045847 20600515 1 17611428180849431360 21033648 29 18117539744706016516 21041028 32 18121227734053364171 21524375 3 18122628249388595650 22956985 138 17247532365623792267 23419403 2 16557040484766199339 23557571 272 18271801358746219550 23558518 356 18337665442139267821 23559900 14 17170375559221085230 2748010 2 17976849521921559063 484985 159 17240479217390136794 5845 1 10822193507300856751 59755656 520 18267863883084646676 6438718 38 18340218452483379547 7364860 26 17331964915539154509 81228 2 18408889563502871687 9981440 41 17702645684704839706 > <PUBCHEM_SHAPE_MULTIPOLES> 445.34 6.48 4.19 1.65 8.99 2.48 -0.18 -2.46 -0.95 -5.28 -0.03 -0.42 0.55 -0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 944.664 > <PUBCHEM_SHAPE_VOLUME> 249.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043890: Flamprop-M-methyl
