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Showing structure for CHEM043384: demelverine
65608 -OEChem-10101915023D 39 40 0 0 0 0 0 0 0999 V2000 0.0316 1.9182 0.1170 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3651 1.4352 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9644 0.8670 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7530 0.2225 0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3460 1.3224 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3089 3.1045 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1358 -0.2720 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3786 0.2390 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2907 -1.2294 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0846 0.1672 -0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2300 0.2389 0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6048 -0.6680 1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5698 -1.6867 -1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0396 -0.8349 -1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5091 -0.2185 0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5598 -1.6703 1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6789 -1.1813 -0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2772 -1.7537 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4184 1.1828 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0997 2.2328 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0005 0.5503 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7437 -0.0222 0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0869 -0.6335 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7038 0.4692 1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7007 2.2026 -0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3116 1.6201 1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1771 3.6299 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4926 2.8714 -1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5069 3.8367 -0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4340 -1.6276 -1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9053 0.8762 -1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1081 0.9903 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0500 -0.6124 2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7023 -2.4357 -1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5976 -0.9005 -2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3729 0.1754 1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7444 -2.3862 1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6749 -1.5371 -0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0204 -2.5343 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 11 15 2 0 0 0 0 11 32 1 0 0 0 0 12 16 2 0 0 0 0 12 33 1 0 0 0 0 13 17 2 0 0 0 0 13 34 1 0 0 0 0 14 18 2 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 65608 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 20 15 13 19 11 4 2 18 17 16 8 12 6 5 14 9 7 10 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.81 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 0.27 3 0.27 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.14 5 0.14 6 0.27 7 -0.14 8 -0.14 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 cation 6 7 9 11 13 15 17 rings 6 8 10 12 14 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0001004800000001 > <PUBCHEM_MMFF94_ENERGY> 46.1165 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10692045 39 10519719834712773788 10803635 8 17168136837050391339 11089746 13 11314309477476836384 12363563 72 18335711545804933709 12596602 18 15913325810126830050 12633257 1 15267058185709591159 12769317 202 7925638773501811542 12892183 10 17060340691045404856 13103583 49 16415485956197447819 13544653 18 18202003222142788537 13583140 156 15625934284016282849 13685833 64 18409451418746093283 13740256 8 18408606984640405648 13911882 115 18131639954702606822 14123255 352 9511462208226082259 14123256 34 18409456894291507166 1420 369 18343023302361249495 14251764 30 17274274850864168222 14848160 23 18409725166633520074 14848178 5 18410293618339762415 14848178 96 7853567994109710614 15183329 4 12829480433640805608 15188451 53 16773506772629730767 15352361 1 18410293618434668875 15537594 2 17968383351244376291 15880784 105 17704353277179930235 17844677 252 17775005674257432928 17870717 6 17967531277362604759 1813 80 18272382974348142717 18222031 100 18409443700383913568 193927 3 18410300224194512545 19784866 240 18411421748072992877 19784866 34 8790892869570324005 20261772 1 18060696204281706670 20281389 69 9799688195100695470 20374829 77 18260263045022062305 20388580 30 18186806910843346276 20403669 9 18408887343184270587 20432913 95 17988925569587556555 20621476 51 17771336767354647711 20645477 70 18262514922240182277 20693207 138 17604425331811475469 20871999 31 17676486120883221221 21054139 6 17967251967144545658 21623969 137 17846497015875955638 21673915 165 17989202650934432774 23198884 109 14201112410531349187 23402539 116 18335983086300664832 23402655 69 12324244966553162288 23559900 14 18188201134943272705 2838139 119 12540692630558075742 2871803 45 18334854979207951946 3004659 81 17967532389094392404 3014063 24 17988916821425256703 312425 54 17846222111465998290 314173 85 18410294692118756537 314194 84 18200874079572261756 351380 3 18412824698581445371 3737641 26 17773890696463142462 38570 142 14906758207387544080 5104073 3 17987795194999941042 5352402 22 17417818301140636446 559249 180 18413107235179689825 7970288 3 18340206383868501191 9709674 26 17752768210878826131 > <PUBCHEM_SHAPE_MULTIPOLES> 365.45 14.61 2.3 1.13 3.33 1.35 0 -10.22 -0.53 -0.71 -0.46 -0.42 -0.26 1.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 759.415 > <PUBCHEM_SHAPE_VOLUME> 208.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043384: demelverine
