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Showing structure for CHEM045895: Mirtazapine,N-desmethyl
10467350 -OEChem-03252323223D 36 39 0 1 0 0 0 0 0999 V2000 -0.4238 -1.1652 0.0859 N 0 0 2 0 0 0 0 0 0 0 0 0 1.7808 -2.9945 0.1375 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6792 -0.8990 -0.5469 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7285 -0.8514 0.9448 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5254 -2.1294 1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2231 -2.1388 -0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5066 0.3048 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5229 -3.3702 -0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5546 -0.3455 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9020 1.5790 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4347 1.7644 1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5919 0.9948 0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7574 0.1640 -0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5564 2.6770 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8117 1.6975 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3995 1.2644 -0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 2.5189 -0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9404 1.1121 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8200 -0.1829 -0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3595 -0.5279 1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4772 -1.8690 1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9611 -2.7081 2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3383 -1.6584 -1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1671 -2.4882 -1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1015 -3.9369 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7342 -4.0316 -1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2666 -3.8347 0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3503 1.5121 2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6715 2.8372 1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2563 -0.7980 -0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 3.6644 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8827 2.7257 0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3687 1.1389 -1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3006 3.3734 -1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8741 1.6547 -0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6599 -0.7057 -1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 27 1 0 0 0 0 3 9 1 0 0 0 0 3 19 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 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 13 2 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 15 18 2 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10467350 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 6 5 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.84 10 -0.14 11 0.29 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.16 2 -0.9 27 0.36 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 0.51 5 0.27 6 0.37 7 -0.14 8 0.27 9 0.41 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 cation 1 2 cation 1 2 donor 1 3 acceptor 6 1 2 4 5 6 8 rings 6 3 9 12 15 18 19 rings 6 7 10 13 14 16 17 rings 7 1 4 7 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 009FB81600000001 > <PUBCHEM_MMFF94_ENERGY> 70.6025 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.63 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18339642243886521433 11578080 2 16951397720506662199 116883 192 17474098809231504605 12035759 4 18126861403736804804 12173636 292 18194400215512175101 12553582 1 17761218708772446995 12592029 89 18408330994590120449 12644460 14 18266757796178478033 12788726 201 17397823961362546882 13009979 54 17771910420044154531 13140716 1 18340485676811402137 13836976 161 18409160026499940229 14181834 199 18116154367889624582 14790565 3 17906463469690473377 15475509 35 13110678436912253125 16945 1 18335140899080136281 17134986 127 18335698403009952852 17357779 13 17261004651005937823 18186145 218 18339653337766500204 19591789 44 17979358882566490771 20559304 39 18341321189726306795 20645476 183 18044099187866202500 20645477 70 18335414617989566213 20905425 154 18198907998168445524 21501502 16 18340201878673835857 21524375 3 18188769564820808880 22802520 49 17407402906405190464 2334 1 17979069719297263225 23388829 49 18196927769242127922 23419403 2 17465995601808148850 23463225 33 18196084452471664979 25 1 18260551142674942936 2748010 2 15530512523091234097 298252 57 18337955704919188082 3060560 45 18334010631276358940 394222 165 18186794811967628328 53917941 68 18047467013810805964 6138700 20 18337680694533233910 6992083 37 17334787378930446601 7364860 26 18339079280942683650 81228 2 17113819046760791003 8272917 22 18338521829201782261 90316 7 17253700582388496978 90525 40 18341617052685274845 > <PUBCHEM_SHAPE_MULTIPOLES> 376.07 5.36 3.65 1.02 3.51 2.12 0.1 -2.89 -1.46 -2.16 -0.27 -0.23 0.14 -0.96 > <PUBCHEM_SHAPE_SELFOVERLAP> 828.169 > <PUBCHEM_SHAPE_VOLUME> 193.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045895: Mirtazapine,N-desmethyl
