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Showing structure for CHEM008094: Flamprop-methyl
40521 -OEChem-10091916373D 38 39 0 1 0 0 0 0 0999 V2000 -1.0048 -3.1909 2.2955 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2849 -3.9398 -0.2717 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4769 0.2512 0.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 2.9507 -0.4045 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6821 0.3061 1.4416 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8867 0.5728 -0.6073 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2805 0.4187 -0.9372 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0456 -0.6236 -0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4829 -0.8035 -1.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2966 1.8504 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1501 0.3229 0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1374 1.8763 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0461 -1.2325 0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5816 -1.0397 -1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8455 -2.3723 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3810 -2.1793 -1.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5133 1.7994 1.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0759 1.9774 -1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5131 -2.8454 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8689 1.8242 1.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4316 2.0023 -0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8279 1.9256 0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3647 0.1491 1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 1.3228 -1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5299 -0.8621 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2814 -1.7484 -1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8900 -0.7532 -2.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4633 -0.8542 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4901 -0.5175 -2.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9028 -2.5463 -2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 1.7225 2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7752 2.0404 -2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1776 1.7644 2.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1784 2.0815 -1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8835 1.9448 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3879 0.0995 0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1564 -0.7636 1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2707 1.0318 1.7641 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> 40521 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 76 82 75 40 68 52 41 35 69 77 25 23 47 61 74 46 38 72 53 28 34 15 60 43 78 56 65 79 36 64 81 39 86 63 67 16 73 13 71 80 51 11 37 45 21 31 33 48 55 83 42 12 14 66 24 10 17 44 70 5 18 59 9 22 84 62 32 57 58 4 7 85 2 30 19 6 26 29 49 54 3 27 50 20 > <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> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 00009E4900000001 > <PUBCHEM_MMFF94_ENERGY> 92.5699 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 17836662090012401957 11578080 2 17201636898663649113 121448 382 18270951363354235661 12293681 4 18197208359994354255 12422481 6 18052014473770473259 12788726 201 18193286405716529243 13052359 8 18409161117242233223 13134695 92 17477475877997892359 13140716 1 18053103110155854879 13583140 156 17095241406335680628 13681431 1 17329724617521436919 14787075 74 17775272872768340537 14866123 147 18335128770430771826 15209289 33 17699021582267298812 15309172 13 18265901263118729893 16945 1 18339645637116511375 20197701 30 18264763260014600511 20600515 1 17469273404926394000 21033648 29 18191848060468142856 21041028 32 17980480380047361671 229495 10 15720254914036726908 22956985 138 17318742261866333931 23419403 2 14186724334160973831 23558518 356 18192146212084938868 23559900 14 18272100349401020980 24893989 43 14220645315602413832 2748010 2 18123218738914970711 3383291 50 17837781028226391470 35225 105 18187664517033163659 404807 14 14399025358314009398 427121 178 18127982918265864593 4340502 62 18198638635917738825 484985 159 17603576457047857946 59755656 520 18270961228735819860 6438718 38 18342745155805020590 81228 2 18338240473914359375 9981440 41 17417231179317150714 > <PUBCHEM_SHAPE_MULTIPOLES> 445.34 6.29 4.06 1.81 6.84 3.85 -0.28 -4.3 -1.84 -3.59 -0.62 -0.07 0.84 -0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 944.706 > <PUBCHEM_SHAPE_VOLUME> 249.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008094: Flamprop-methyl
