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Showing structure for CHEM042580: O-Desmethyltramadol
130829 -OEChem-09292117003D 41 42 0 1 0 0 0 0 0999 V2000 -0.6023 1.4977 -1.6667 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1719 -1.6993 1.7365 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2427 -2.1942 -0.3069 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3386 0.0289 0.1309 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3050 1.1117 -0.3160 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7632 0.6034 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4171 2.3832 0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8045 1.8344 1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8454 2.9151 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3756 -1.1796 -0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1385 0.5908 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5010 -0.3273 0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0743 1.0398 -1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8017 -2.6748 1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3405 -3.3408 -1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8119 -0.8009 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3850 0.5663 -1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7539 -0.3542 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -0.2675 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4547 -0.1381 0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1498 0.8723 -0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2111 3.1826 0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0395 2.1746 1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5493 1.5470 2.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8242 2.2355 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 3.2960 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8651 3.7615 1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3679 -1.5789 -0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7411 -0.8521 -1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3368 0.7786 -2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8178 -0.6803 1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8205 1.7680 -1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9993 -1.9479 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7403 -2.9480 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3756 -3.5632 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6993 -3.0115 -2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0675 -4.0720 -0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3752 -3.8425 -1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1197 0.9168 -1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7785 -0.7148 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1132 -1.9176 1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 30 1 0 0 0 0 2 16 1 0 0 0 0 2 41 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 13 17 2 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 130829 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 34 5 13 28 54 57 12 37 33 30 51 35 14 56 53 45 29 31 46 39 48 23 17 21 58 2 38 52 47 41 27 6 43 19 49 55 1 44 40 50 36 24 22 18 32 11 26 9 16 20 25 10 7 15 8 42 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.68 10 0.27 11 -0.14 12 -0.15 13 -0.15 14 0.27 15 0.27 16 0.08 17 -0.15 18 -0.15 2 -0.53 3 -0.81 30 0.4 31 0.15 32 0.15 39 0.15 40 0.15 41 0.45 5 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 1 2 donor 1 3 cation 6 11 12 13 16 17 18 rings 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0001FF0D00000004 > <PUBCHEM_MMFF94_ENERGY> 53.6155 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 11578080 2 18044631282601204517 12173636 292 18197497320550435084 12553582 1 18125163989569931975 12788726 201 18339651130490569451 13032168 30 18116438235664259504 13083527 12 17408492483657533859 13140716 1 18269560596834889961 13538477 17 18409172108032031508 14081887 123 18270102639166998592 14178342 30 18339348700542495170 14787075 74 17618508022590044804 15001771 113 18263360446354654025 15279307 12 18262245413005305250 15309172 13 18121788226895199561 15375462 189 18261682583073481059 15669948 3 18411706478023107708 15906896 17 18338246989664545163 16752209 62 18339353064076358149 16945 1 18342743983368664997 20028762 73 17846506967753140983 20442098 301 18410860949481689330 20510252 161 17986682480084157665 20645476 183 18265065651434901308 21452121 199 17768235061915249935 21634736 98 18191036788078436164 21731228 192 18052822446753747425 21731516 1 18052822730174473087 22112679 90 17982759624649002273 22445834 79 18114750334812634200 23184049 29 18198338644429231097 23402539 116 18131628972592407285 23419403 2 16896170582519389685 23500284 5 18335140954978280899 23557571 272 18130508625930377320 23559900 14 18059581231494065604 23598288 3 18338250361171869359 23598291 2 18187374198919114062 23598294 1 18270134503101988610 23728640 28 18340767040045246283 257057 1 18053932124780141679 2748010 2 18056473087388157965 427121 178 17127086454600440545 43471831 8 17979923713752062817 5845 1 12285672414638699413 58807428 26 17981334387075749153 6992083 37 18043806494529652052 7364860 26 17190943173336921239 77492 1 18188500077161482144 81228 2 18272362083906510001 84936 31 14926807710908112974 90525 40 18118687616905123608 > <PUBCHEM_SHAPE_MULTIPOLES> 353.71 5.5 3.44 1.39 4.04 1.23 0.01 1.4 -0.49 -3.95 -0.17 0.4 0.32 -1.61 > <PUBCHEM_SHAPE_SELFOVERLAP> 732.893 > <PUBCHEM_SHAPE_VOLUME> 202 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042580: O-Desmethyltramadol
