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Showing structure for CHEM008200: Fenpropidin
91694 -OEChem-10111914373D 51 52 0 1 0 0 0 0 0999 V2000 3.3753 -0.0759 0.2640 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1594 -0.7073 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5441 -1.6897 -0.2416 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0761 0.7175 -0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0026 0.7509 1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 1.3453 -1.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3026 1.3797 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0711 2.1883 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2547 -2.3364 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5364 -2.7985 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9684 -1.4574 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4237 1.0225 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2149 0.1550 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2798 -0.6033 1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7578 -1.5216 -0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4105 0.2082 1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8884 -0.7100 -1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0445 2.5335 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4320 0.7244 1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2478 0.8747 -1.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 0.0625 1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 -1.2635 1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2583 -1.1735 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3423 1.5039 -0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6684 0.1035 -1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2409 0.1322 2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3185 1.5412 1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0161 0.5547 -1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0914 1.9683 -2.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7267 2.0259 1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0397 0.5910 0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0273 2.5420 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4710 3.0760 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4015 -2.6485 1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0403 -3.2673 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4353 -2.3925 -1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0858 -3.4982 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8445 -3.3686 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6659 -0.5591 2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5099 -2.1903 -1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6420 0.8711 1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4773 -0.7912 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9288 3.1731 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5742 2.7834 0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3396 2.8036 -0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9985 0.9272 2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3338 1.3412 0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7407 -0.3274 1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1182 1.5422 -1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6466 1.1340 -2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6274 -0.1461 -1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91694 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 46 40 43 19 33 10 20 28 45 37 44 30 31 14 35 6 42 18 39 22 8 25 27 26 36 23 41 9 3 34 4 13 15 21 7 5 16 32 29 11 17 2 12 24 38 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.81 11 -0.14 12 0.14 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 0.27 39 0.15 4 0.27 40 0.15 41 0.15 42 0.15 5 0.27 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 cation 1 10 hydrophobe 4 12 18 19 20 hydrophobe 6 1 4 5 6 7 8 rings 6 11 13 14 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 0001662E00000001 > <PUBCHEM_MMFF94_ENERGY> 45.443 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18202567314942366232 10670039 82 18336839597770460724 10928967 22 10952053346597619660 12363563 72 9583526425351539386 12596602 18 16588023532552112065 12616971 3 17915738683283552715 12633257 1 15864075420253958404 12760667 363 8862948264627096993 12788726 201 17901656395589643874 12892183 10 14996548591260374378 13103583 49 10665499678496279799 13914758 101 11169905105512069483 14123256 34 9439409068248952096 1420 369 8862944970012744884 14251764 30 11026059241623773376 14251764 38 18118398437000314037 14341114 328 16371014048117343804 14347424 109 10737290121727350495 14576447 43 11887683892341470752 14774955 27 18407757032240208197 14848178 5 9079115531544157517 14848178 96 18411420600847349876 15163728 17 18336559303946250998 15188451 53 13840271429053478769 15342168 16 18334579048664872415 15475509 8 14405194933016691411 17780758 139 11819536156866194068 17834072 32 18336549433995437660 17857418 61 8934999265615892849 17959699 21 18341891836240049419 1813 80 9223232974578213954 193927 3 8358260362466353016 20403669 9 9007062369859803216 21033648 29 17168710705163912333 21315764 119 14117530804968577633 21401589 2 18260551168544642827 21475661 188 17605830309876710485 2215653 11 11383829334401275129 22950370 63 9006787518276206458 23227448 37 18339643442461965431 235170 7 16128659647678208396 23559900 14 17844805893319258654 270888 7 18408039636862422108 2838139 119 18342731905968133884 312425 54 14418126297228461225 3472631 163 18272652389030201796 351380 3 10159700217625460500 4028521 119 17988928902729981216 4259306 186 12247684884968025196 44062 13 11167950134602767155 465052 167 8934710132818242049 474 4 18333730199844663219 5104073 3 18115595842417196027 543368 44 17988922280360247169 56633871 153 11674873403226006177 57724786 102 17894351103453856700 59682541 52 16916795028713138188 633830 44 18264206899163743779 7808743 9 18337111288695106376 7970288 3 9367080951622867040 960060 61 13398629454798988536 9981440 41 18338513157483990490 > <PUBCHEM_SHAPE_MULTIPOLES> 406.61 12.94 2.66 1.37 0.32 0.63 0.06 -10.61 0.72 1.44 0.44 0.02 -0.22 -0.2 > <PUBCHEM_SHAPE_SELFOVERLAP> 824.344 > <PUBCHEM_SHAPE_VOLUME> 238.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008200: Fenpropidin
