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Showing structure for CHEM024287: (R)-Roemerine
235224 -OEChem-03252300403D 38 42 0 1 0 0 0 0 0999 V2000 0.5397 -3.0188 -0.1261 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7863 -3.6039 -0.1486 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5703 2.7963 -0.2173 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.4675 1.8793 0.1709 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8566 0.3974 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7893 2.1066 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2265 0.0274 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1711 -0.5874 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7963 2.4424 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3022 1.0783 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 1.1642 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5880 -0.1573 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2539 -1.9121 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5930 -1.3201 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5888 -2.2599 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2438 4.2012 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2349 1.6051 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6496 -0.9833 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4307 -4.0784 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2670 0.7563 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9735 -0.5333 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 2.0607 1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1509 3.1340 -0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5652 1.9495 -1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5900 3.1741 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6186 2.4428 1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6952 1.1548 -0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1288 0.7724 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6359 -1.6180 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4320 4.5543 -0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 4.3683 1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0993 4.8467 -0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4712 2.6165 -0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4761 -1.9922 0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2687 -4.7532 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2798 -4.6402 -1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2957 1.1028 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 -1.1951 0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 15 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 11 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 10 1 0 0 0 0 7 14 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 235224 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.36 10 0.14 11 -0.14 13 0.08 14 -0.15 15 0.08 16 0.27 17 -0.15 18 -0.15 19 0.56 2 -0.36 20 -0.15 21 -0.15 29 0.15 3 -0.81 33 0.15 34 0.15 37 0.15 38 0.15 4 0.41 5 -0.14 6 0.14 7 -0.14 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 cation 5 1 2 13 15 19 rings 6 11 12 17 18 20 21 rings 6 3 4 5 7 9 10 rings 6 4 5 6 8 11 12 rings 6 5 7 8 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 000396D800000001 > <PUBCHEM_MMFF94_ENERGY> 62.6199 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.841 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18198600282181260256 10411042 1 17834396001106559074 10967382 1 16897364209717861759 1100329 8 18122066674309843451 11370993 70 18194955249703745400 11578080 2 17199950282349818603 11680986 33 17473266470550262193 12173636 292 18339355275794748180 12553582 1 17906176505049401482 13027679 85 18122062276105219725 13140716 1 18409169934662262641 138480 1 16969704386828735975 14081887 123 18125706023501737384 14223421 5 17976829675067874225 14790565 3 18411430509648878793 15006816 218 17978791203505462124 15042514 8 18337112357799318738 15230672 131 18048882897779258374 15309172 13 18338806606407061057 15442244 35 18408318887467696314 16087824 20 18338237184977076599 16945 1 18194125118450862389 19591789 44 18122348965177658342 20028762 73 18130231579418994087 20510252 161 18343585126896368856 20775438 99 16472854324239823615 21267235 1 18264215884066625930 22182313 1 17393332005550525117 23184049 29 18051133897509486908 2334 1 18337674247000974957 23366157 5 17539420825081095379 23402539 116 18271799177024126759 23557571 272 18128547144515656092 23559900 14 17402603056955329601 238 59 16815698065227636581 25147074 1 18040432235927507624 2748010 2 17471855801294631693 3071541 12 17475233500978177777 3084891 72 18411693283915157991 3091708 16 9127380823475097210 335352 9 18337953364325503110 34934 24 18050280663749091254 350125 39 18051137990444521376 352729 6 18410294683444029525 43471831 8 18193275187182558003 484989 97 18046898558073360247 54173680 148 18266461094920021898 58807428 26 18267587905344140009 6438718 38 17917153904660626647 6992083 37 18187648032874776436 7364860 26 17619066131682241401 7471813 234 17407666776290181078 81228 2 18125708226334435939 90525 40 18410012117566776650 9709674 26 18343587369449351174 > <PUBCHEM_SHAPE_MULTIPOLES> 415.45 5.47 4.95 0.68 4.48 1.78 0 -2.06 -0.56 -3.27 0.36 0.09 -0.09 -0.48 > <PUBCHEM_SHAPE_SELFOVERLAP> 942.982 > <PUBCHEM_SHAPE_VOLUME> 216.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024287: (R)-Roemerine
