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Showing structure for CHEM045952: Maprotiline, Desmethyl
119409 -OEChem-03252319393D 41 44 0 0 0 0 0 0 0999 V2000 -5.2058 1.6265 -0.2456 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3434 0.5899 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5484 -1.0006 -1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3519 0.5781 -1.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 -0.3586 -2.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5031 -0.8862 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0853 1.0169 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5165 -1.7294 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0910 0.1571 -0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4468 1.5173 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8107 1.1062 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 -1.4294 0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4512 2.1052 0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5347 -3.0905 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4367 0.3866 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4793 -2.7995 1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 2.3346 1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9099 2.0155 0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4718 -3.6228 0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7899 1.4832 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3406 -1.6660 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2060 1.5905 -2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2977 0.2044 -2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3086 -1.1344 -2.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4353 0.2212 -2.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4696 1.5109 1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2450 2.5535 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8256 1.2491 -1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0951 0.0688 -0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2501 -0.8288 1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 2.7794 1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 -3.7324 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2031 -0.2714 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2432 -3.2290 1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 3.1831 1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9445 1.9502 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7089 3.0587 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4722 -4.6842 0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8371 1.6792 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9335 2.2092 0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4196 0.6680 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 13 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 10 27 1 0 0 0 0 11 18 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 16 1 0 0 0 0 12 30 1 0 0 0 0 13 17 1 0 0 0 0 13 31 1 0 0 0 0 14 19 1 0 0 0 0 14 32 1 0 0 0 0 15 20 1 0 0 0 0 15 33 1 0 0 0 0 16 19 2 0 0 0 0 16 34 1 0 0 0 0 17 20 2 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 119409 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.99 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.27 19 -0.15 2 0.29 20 -0.15 3 0.29 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 38 0.15 39 0.15 40 0.36 41 0.36 6 -0.14 7 -0.14 8 -0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 cation 1 1 donor 6 6 8 12 14 16 19 rings 6 7 9 13 15 17 20 rings 8 2 3 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 0001D27100000001 > <PUBCHEM_MMFF94_ENERGY> 74.0598 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.393 > <PUBCHEM_SHAPE_FINGERPRINT> 10764073 3 15438428918202492713 10863032 1 18412258450050669882 10948715 1 18272081721030903964 1100329 8 18265890250875493226 12716301 132 18263662803694492390 12730499 353 18337398128566232297 12788726 201 17765125638583990395 13140716 1 18335979770660090386 13464514 151 18200039421487763017 14787075 74 17905901279397975310 14817 1 13952966826360882846 15295992 7 18129933589786374896 15852999 172 17968671419022136265 15906896 17 18055620965802389060 16945 1 17979078515627649174 17980427 26 18196356053170999485 20361792 2 16158745786560568058 20511035 2 18200312263907327884 20567600 347 18187926141113903547 20905425 154 17625538986953424568 21421861 104 17760936143006029425 21524375 3 18202556272223232472 22149856 69 18044686152184907185 229495 10 17269759396668182912 23419403 2 17413073985496613180 23558518 356 18125425651809297613 23559900 14 18267890327889437382 25 1 18272645723478438964 2748010 2 18268453345654979830 298252 57 17131822183850477828 3759504 43 18410290350281490036 427121 178 18261678086506648073 4340502 62 18410012105394226177 474 4 18343299258463896529 5845 1 15686967998354049832 633830 44 18272927198460567573 7364860 26 18050566244778015851 7471813 234 17476618907505081661 81228 2 17899402370760209267 84936 182 18123753054390339257 90316 7 17617945072224868187 9925002 15 8554853037217825984 9981440 41 16767562924086124640 9999458 23 18339078190190211620 > <PUBCHEM_SHAPE_MULTIPOLES> 406.61 5.48 3.69 1.46 3.08 2.91 -0.7 -5.82 1.03 1.77 1.46 -0.35 0.17 1.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 902.7 > <PUBCHEM_SHAPE_VOLUME> 212.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045952: Maprotiline, Desmethyl
