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Showing structure for CHEM043536: amitriptylinoxide
20313 -OEChem-09292110153D 45 47 0 0 0 0 0 0 0999 V2000 -4.6587 1.2541 -1.0202 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.2980 1.1533 0.3051 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5460 0.3612 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7901 -0.8787 1.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3923 -1.3803 1.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8890 1.5827 0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9151 0.9314 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2619 -1.0862 -0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9257 0.3641 0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 -1.9388 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9377 0.7086 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5211 1.1793 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2298 2.0634 -0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4002 -1.6183 -1.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2179 2.0268 1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4677 -0.2804 0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2069 0.9599 0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3958 -3.3117 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4998 2.6391 -0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6633 -2.9857 -1.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4901 2.0874 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2666 -3.8311 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3462 -1.6865 0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3037 -0.6758 2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7934 -0.5876 2.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4927 -2.1640 2.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 2.6272 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6674 1.5405 1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2333 0.7156 -1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0310 -0.3109 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3810 2.2532 -0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9522 1.9056 2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0730 3.0580 0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2442 1.7035 0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0170 -0.3969 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5421 -0.4838 0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0155 -0.9369 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4853 2.5090 -1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7013 -0.9811 -2.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 0.5347 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7023 -3.9872 1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7133 3.5107 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1736 -3.3916 -2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4836 2.5247 -0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4703 -4.8962 -0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 10 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 11 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 17 2 0 0 0 0 10 18 2 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 19 1 0 0 0 0 13 38 1 0 0 0 0 14 20 1 0 0 0 0 14 39 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 40 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 19 42 1 0 0 0 0 20 22 2 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > <PUBCHEM_COMPOUND_CID> 20313 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 13 8 27 3 22 17 5 4 15 16 11 7 26 23 12 18 10 20 24 2 19 28 1 25 9 14 21 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.75 10 -0.14 11 0.14 12 -0.29 13 -0.15 14 -0.15 15 0.26 16 0.26 17 -0.15 18 -0.15 19 -0.15 2 -0.02 20 -0.15 21 -0.15 22 -0.15 3 -0.06 31 0.15 38 0.15 39 0.15 4 0.14 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 0.14 6 0.26 7 0.03 8 0.03 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 anion 6 7 9 13 17 19 21 rings 6 8 10 14 18 20 22 rings 7 3 4 5 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 00004F5900000006 > <PUBCHEM_MMFF94_ENERGY> 82.6844 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.311 > <PUBCHEM_SHAPE_FINGERPRINT> 10090160 65 18410852136298650613 1100329 8 18266175226619944928 11115154 58 17119711308548729943 11421498 54 17774172201673182809 11488393 25 18053409624507662318 12293681 4 17760934334772419871 12633257 1 17749383720319196425 12788726 201 17980473782619139175 13149001 5 17416683750821786384 13540713 5 17899124186715241728 13583140 156 17241870022125824239 14251757 17 14476960112168516197 14790565 3 18411141363296107429 14955137 171 18191860133620562730 15534591 1 18265895941912284262 15906896 17 18195250146490094942 16752209 62 18127960017484619367 17138139 8 17698124630520367655 20157964 124 18265046935017497405 20197701 30 18411419526773255500 204376 136 18411138047802342405 20626108 58 12324538557559216769 20739085 24 18191307078923436496 21421861 104 18051707542248487025 21524375 3 18409171038495692388 21756936 100 18340485689891508268 22620623 9 17700423756182801278 23419403 2 17545942209277199570 23558518 356 17686340176157130140 23559900 14 17980202989848001069 25147074 1 17970618817872648464 283562 15 17470161922460148336 3060560 45 18337955571933457318 394222 165 18334577927704886320 474 4 18410293575680317737 474229 33 18338520858475648995 59755656 520 18411139177584684332 633830 44 18272656718626287733 6438718 38 17984705772988792246 6438754 60 10879997947324454685 7364860 26 18125444116074013543 81228 2 17688294003639260988 81539 233 18409168770916139725 8272917 22 18263365793863575593 9841814 1 17755875116931930427 9999458 23 18336553698802998022 > <PUBCHEM_SHAPE_MULTIPOLES> 441.9 8.41 4.01 1.42 7.2 3.51 0.06 -9.65 1.85 0.1 -0.89 -0.11 0.57 -1.66 > <PUBCHEM_SHAPE_SELFOVERLAP> 945.732 > <PUBCHEM_SHAPE_VOLUME> 244.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043536: amitriptylinoxide
