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Showing structure for CHEM022582: Desmethylnortriptyline
160755 -OEChem-03252319333D 38 40 0 0 0 0 0 0 0999 V2000 -3.9933 3.1942 -0.7995 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6053 -1.5751 -1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1408 -1.4732 -1.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2112 -0.4550 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7979 -1.6148 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0118 0.5774 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4971 0.5226 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 -0.6150 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6134 1.7577 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6229 -0.4439 -0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6186 -2.7453 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2227 1.4625 0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7197 -0.7629 1.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0995 1.9218 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3187 0.5041 0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4809 -2.8816 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6168 1.4580 0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5306 -1.8922 1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5410 3.0606 -0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1935 -1.6542 -2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7554 -2.5125 -0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0638 -2.2690 -2.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 -0.5309 -2.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 2.6690 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1945 -1.1930 -1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5897 -3.5300 -1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7055 2.2111 1.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7616 -0.0128 2.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4109 2.1532 1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6368 1.0269 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 0.4888 0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1114 -3.7618 0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1490 2.1940 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1977 -2.0020 2.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 4.0078 -0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2191 2.8658 -1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2686 3.9889 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3037 3.4064 0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 5 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 10 2 0 0 0 0 5 8 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 24 1 0 0 0 0 10 15 1 0 0 0 0 10 25 1 0 0 0 0 11 16 1 0 0 0 0 11 26 1 0 0 0 0 12 17 1 0 0 0 0 12 27 1 0 0 0 0 13 18 1 0 0 0 0 13 28 1 0 0 0 0 14 19 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 17 2 0 0 0 0 15 31 1 0 0 0 0 16 18 2 0 0 0 0 16 32 1 0 0 0 0 17 33 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 M END > <PUBCHEM_COMPOUND_CID> 160755 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 6 11 10 8 7 9 2 4 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.99 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.27 2 0.14 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 0.14 31 0.15 32 0.15 33 0.15 34 0.15 37 0.36 38 0.36 4 -0.14 5 -0.14 6 -0.06 7 0.03 8 0.03 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 cation 1 1 donor 6 4 7 10 12 15 17 rings 6 5 8 11 13 16 18 rings 7 2 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 000273F300000001 > <PUBCHEM_MMFF94_ENERGY> 61.256 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.386 > <PUBCHEM_SHAPE_FINGERPRINT> 11132069 177 17845100751766880874 12077114 3 18411417289490829184 12138202 97 18337395928703972684 12251169 10 17701835490442653682 12293681 4 18191572242120973807 12403814 3 18056758951910914794 12532896 13 18263918848259683213 12716301 132 18341313553390466856 12730499 353 17904206928180788857 13134695 92 17614274894274941879 13965767 371 17912964709524680411 14817 1 13419104809608503695 14840074 17 17040052811912918432 15852999 172 18196091049457132964 16945 1 17272310199020010678 17357779 13 18199455748569989167 18219364 16 17989213642055916672 19930374 2 18343028821294173387 20567600 347 17899694562392720249 20602899 9 16415183568750634252 21452121 99 17973189264829408063 21524375 3 18047465630335119925 22182313 1 18059586780227802292 22907989 373 18339092586773083476 23419403 2 17628392326922006319 23559900 14 18198628740471006334 238 59 17844240718550990533 25 1 17983012254325166460 2748010 2 18130516266555825684 6992083 37 17697323175994355999 81228 2 18261399983105658129 84936 182 17473262076624833341 84936 31 14978026188324840662 90316 7 18265341787956972347 > <PUBCHEM_SHAPE_MULTIPOLES> 386.03 6.08 3.64 1.39 4.41 1.82 -0.02 1.94 0.95 -5.11 -0.93 -0.34 -0.43 2.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 836.185 > <PUBCHEM_SHAPE_VOLUME> 209.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022582: Desmethylnortriptyline
