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Showing structure for CHEM021982: E-10-Hydroxyamitriptyline
6454906 -OEChem-03252320043D 45 47 0 1 0 0 0 0 0999 V2000 3.3362 1.5925 0.9578 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 -0.8926 0.6076 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 0.5717 1.4398 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1036 1.2208 1.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 -0.6377 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4238 1.8327 0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1315 -0.4472 -0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4578 -1.1098 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0469 1.0155 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9880 -1.1898 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3672 -0.6124 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7404 -1.3308 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2551 3.2223 0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6883 -2.2342 -1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6701 1.5961 -1.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3091 -1.4796 0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9415 -2.4481 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9139 -2.8986 -1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3686 3.7913 -0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 2.9793 -1.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5238 -1.7248 1.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2064 -0.8166 -0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 0.2377 2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2642 2.0058 2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4275 0.4934 2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9178 -2.2725 -0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7004 -0.5795 -1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4010 0.4017 0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5654 -0.9907 1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6122 3.8725 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9103 -2.6037 -1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0240 0.9817 -2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3334 -2.5044 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9144 -1.5401 1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9002 -2.9577 -0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 -3.7620 -1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4922 4.8687 -0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3845 2.2863 1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3110 3.4229 -2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1325 -1.7829 2.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6288 -2.7436 1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5206 -1.2755 1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7259 -0.0357 -1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2635 -0.5262 -0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1455 -1.7702 -1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 38 1 0 0 0 0 2 16 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 5 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 8 1 0 0 0 0 5 12 2 0 0 0 0 6 9 1 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 16 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 17 1 0 0 0 0 12 29 1 0 0 0 0 13 19 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 15 20 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6454906 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 16 25 22 4 24 31 23 13 19 15 8 29 21 26 5 17 11 30 18 20 3 27 12 6 28 2 9 10 32 14 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.68 10 -0.29 11 0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.27 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 0.27 22 0.27 26 0.15 29 0.15 3 0.42 30 0.15 31 0.15 32 0.15 35 0.15 36 0.15 37 0.15 38 0.4 39 0.15 4 0.14 5 -0.14 6 -0.14 7 -0.06 8 0.03 9 0.03 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 1 2 cation 6 5 8 12 14 17 18 rings 6 6 9 13 15 19 20 rings 7 3 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00627E7A00000001 > <PUBCHEM_MMFF94_ENERGY> 76.5757 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.46 > <PUBCHEM_SHAPE_FINGERPRINT> 10493431 412 17767392857726264832 10688039 33 18336267842680057174 10764073 3 16911462264158587649 108634 29 18119506766385333405 1100329 8 16679779637853529179 12293681 25 16623495714942401766 12788726 201 18187652332290423330 13134695 92 18413109485325737445 13140716 1 18268149764565986249 13540713 4 17913478044638318202 13681431 1 18115889536096009981 14251739 40 17988356066120988919 14347329 18 16082752753245058239 14790565 3 17907013237720051784 14955137 171 18121791787602241088 15081414 286 18337393837313576729 15420108 30 17619610823788301160 15664445 248 18264788708155415492 1601671 61 18265614479683520328 16945 1 18127114501790815656 17357779 13 18339064996308725549 17980427 26 16341990282713036528 1813 80 18334305257548106347 19765921 60 16828673320532480748 20600515 1 17676199208250878695 20739085 24 18341338876158986570 21033648 29 18130494285229878819 21452121 99 17684348582362141024 21641784 216 18190483596459465140 22182313 1 17914878865380535938 23419403 2 17915721133398192257 23557571 272 18187919547890801916 2748010 2 18127098967358407696 31174 14 18130498674285612458 3380486 145 18198315490413435221 350125 39 18341331111659981488 38695281 34 17759530262655193068 5283268 108 18409167705664036593 57527585 103 16261540850617608902 6443956 14 18411139151682641011 81228 2 18117006480964190493 9841814 1 17822572828039404043 9971528 1 18411418432237116031 9981440 41 17050707822856853674 > <PUBCHEM_SHAPE_MULTIPOLES> 441.9 7.95 4.12 1.5 10.2 3.26 -0.08 -8.84 -2.14 -0.81 1.09 0.1 0.42 2.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 947.569 > <PUBCHEM_SHAPE_VOLUME> 244.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM021982: E-10-Hydroxyamitriptyline
