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Showing structure for T3D3032: Clomipramine
2801 -OEChem-03112018123D 45 47 0 0 0 0 0 0 0999 V2000 4.8378 -1.0542 -1.4359 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2091 -0.2626 -0.7880 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0534 3.9753 0.1824 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0906 0.7185 -1.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9936 -0.7504 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5369 -0.7066 -0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0715 -1.5197 2.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2041 -0.5128 1.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -1.3577 1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0559 -0.8398 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4152 2.0592 -1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4546 2.6787 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2034 -0.6816 -0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3883 -1.0208 -1.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 -1.8831 1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3806 -1.2701 0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4166 -1.1872 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7017 -1.4493 -1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -1.7953 0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1988 -1.5731 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3864 3.8368 0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5958 1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5064 0.3502 -2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0614 0.9535 -2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4533 -2.5460 1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3326 -1.4143 3.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8153 -0.5776 2.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8363 0.5133 1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4712 2.7583 -2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4428 1.9270 -0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5225 2.0099 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4697 2.7970 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2298 -0.2464 -1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0275 -0.9718 -2.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3685 -2.3648 2.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7832 -1.3725 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3300 -1.6921 -2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3965 -2.2031 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2191 -1.9067 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1446 3.6065 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4194 3.0751 1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7075 4.7875 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5081 5.5931 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9759 3.9972 2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8538 4.7333 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 12 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 15 1 0 0 0 0 10 16 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 12 32 1 0 0 0 0 13 17 2 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 15 19 2 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 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 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> 2801 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 8 16 1 17 18 7 14 10 3 5 9 13 4 11 15 12 2 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.18 10 -0.14 12 0.27 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.18 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.27 22 0.27 3 -0.81 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.37 5 0.1 6 0.1 7 0.14 8 0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 cation 1 3 cation 6 5 9 13 15 17 19 rings 6 6 10 14 16 18 20 rings 7 2 5 6 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> 00000AF100000008 > <PUBCHEM_MMFF94_ENERGY> 85.4742 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.387 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 16527839770951606397 10764073 3 13708717005799139863 1100329 8 18265050232719034717 11112662 9 17401493641360296557 11578080 2 17630027266811966850 12788726 201 18192710042659129933 13134695 92 18338236071715117615 13681431 1 18336829804743508436 14617773 55 17825101511193450442 14713325 29 17983018847711746478 14787075 74 18189058758238814396 14955137 171 18267045970935385495 15906896 17 17905604398183130331 16945 1 17095813195178686023 17876694 64 17845954986343866387 1813 80 18202563990342578798 21041028 32 18338252508439291293 21731228 192 17184747992155348808 22112679 90 18198367128868642029 23419403 2 17899378082788982628 23557571 272 18120909760344403954 23559900 14 17387977723267357247 2748010 2 16376100539089360099 35225 105 17832428600904670408 3610482 184 17394213896033944126 394222 165 17483405501114006975 474 4 17766557237231084905 495365 180 17824802672307696567 59554788 248 11383827216718601799 6438718 38 18050304569352522792 6442390 28 17336468540963215889 6786 2 17114103824662408113 81228 2 18046341933661786028 9981440 41 13985243145298275266 > <PUBCHEM_SHAPE_MULTIPOLES> 444.66 6.22 4.45 1.99 1.86 9.56 0.13 -6.21 -1.97 -0.1 1.76 -0.1 -0.48 -0.52 > <PUBCHEM_SHAPE_SELFOVERLAP> 933.824 > <PUBCHEM_SHAPE_VOLUME> 251 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3032: Clomipramine
