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Showing structure for CHEM043373: N-desmethylcitalopram
11255350 -OEChem-10101915023D 42 44 0 1 0 0 0 0 0999 V2000 -2.7816 4.6081 -0.2747 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1904 -0.6690 1.7177 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5052 -2.8716 0.0121 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5640 -0.4780 -0.5776 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2213 -0.3635 0.2873 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9978 -1.4647 -0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2273 -0.3228 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0144 -0.6821 0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9013 0.9568 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1534 -0.9939 2.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3970 -1.6307 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8025 -0.0036 -1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1808 -2.7121 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3944 -0.7322 0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5173 1.2902 -1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9196 1.8547 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1938 -0.0453 -1.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9855 -0.4070 -0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1528 2.5240 -1.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5552 3.0885 1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1719 3.4233 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2512 -3.9229 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4080 -0.4462 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0369 -1.3363 -1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4718 -2.4192 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1867 -2.0564 2.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3958 -0.3811 3.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3264 -1.9077 1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9690 -0.6979 0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1957 0.2705 -2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2684 -2.4386 -1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6295 -3.6585 -0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 -1.0197 1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5046 0.6381 -1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 1.6410 2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6537 0.2049 -2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6275 2.7881 -2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5671 3.7908 1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0188 -1.9934 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7440 -4.8892 -0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4010 -3.6911 -1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2369 -4.0264 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 3 13 1 0 0 0 0 3 22 1 0 0 0 0 3 39 1 0 0 0 0 4 23 3 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 17 2 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 18 2 0 0 0 0 14 33 1 0 0 0 0 15 19 1 0 0 0 0 15 34 1 0 0 0 0 16 20 2 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 23 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11255350 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 4 2 7 3 8 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.19 10 0.42 12 -0.15 13 0.27 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.07 19 -0.15 2 -0.56 20 -0.15 21 0.19 22 0.27 23 0.48 3 -0.9 30 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.36 4 -0.56 5 0.57 7 -0.14 8 -0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 5 2 5 7 8 10 rings 6 7 8 12 14 17 18 rings 6 9 15 16 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 00ABBE3600000001 > <PUBCHEM_MMFF94_ENERGY> 57.8041 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.601 > <PUBCHEM_SHAPE_FINGERPRINT> 10169797 241 16742268766289896683 10764073 3 15334669230266037923 11101153 10 18191880122614902580 11640471 11 17897727565759839208 12788726 201 18334006207365313067 13134695 92 18050006894271036991 13540713 5 17896026655969194234 13583140 156 17774138130109190210 13590594 115 18265343979202410465 13955234 65 16899347738028798185 14004458 79 18411992364121005759 14068700 675 18261951968107832150 14347332 77 18410291402728039934 14713325 29 18272376317312091038 15219462 58 17908940480034875778 15534591 1 18115316561968293504 15842332 3 17751341907684360354 16087824 20 18410293572435233989 1813 80 18128263478789366791 20600515 1 17914352400515112759 21285901 2 17988380242043772199 21304303 172 18201445813630725803 21426921 1 18410857642293353686 21524375 3 17899147022191340704 22182313 1 17702359876116573464 23352939 185 17985839356623535752 23402539 116 18335706069648103270 23419403 2 17488730302609390489 23557571 272 18343022194465402494 23558518 356 18188776024283512266 23559900 14 17914056400887382862 23598288 3 18267288864041528074 266924 1 17968367962176393162 283562 15 18334293184326855594 4409770 3 18338513050404453255 5486654 2 18267015069236417821 59755656 520 18191588540735677196 621550 5 17917148419808178235 6442390 28 17840607898400918929 70251023 43 18338520858254441018 7164475 11 18335421261850468046 77188 2 18196091273222862789 > <PUBCHEM_SHAPE_MULTIPOLES> 450.22 9.3 4.45 1.48 8.94 3.24 0.42 -8.44 -3.07 -10.35 -0.46 0.52 0.08 -0.54 > <PUBCHEM_SHAPE_SELFOVERLAP> 973.906 > <PUBCHEM_SHAPE_VOLUME> 250.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043373: N-desmethylcitalopram
