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Showing structure for CHEM022630: N-Desmethyldoxepin
5353833 -OEChem-03252323173D 39 41 0 0 0 0 0 0 0999 V2000 0.9228 1.4190 -1.6293 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5968 -1.5961 -0.2647 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1241 -0.4116 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5372 -0.8711 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5085 -0.1330 -0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2860 1.0099 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2553 1.2078 -1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8772 -1.3130 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1272 1.8800 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3250 -0.9501 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9416 -2.0584 0.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8337 -0.6135 -0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1869 -1.9530 -0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0972 1.5150 1.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 3.2094 -0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2555 -2.5223 0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2021 -1.8012 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5030 2.8520 1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 3.6953 0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4331 -2.5651 -0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5690 2.0169 -0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8921 1.2838 -2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6590 -2.3753 0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5487 0.0315 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6344 -0.9586 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2389 -2.6403 1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8836 -1.9714 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0276 -2.9585 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5967 -0.0496 -1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4058 0.8895 2.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0147 3.8683 -1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5370 -3.4412 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2279 -2.1522 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1292 3.2356 2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4320 4.7319 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7485 -0.6702 -0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3226 -3.5657 -0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1986 -2.6064 -2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4843 -2.2781 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 13 1 0 0 0 0 2 20 1 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 11 2 0 0 0 0 5 7 1 0 0 0 0 5 12 2 0 0 0 0 6 9 1 0 0 0 0 6 14 2 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 15 2 0 0 0 0 10 13 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 16 1 0 0 0 0 11 26 1 0 0 0 0 12 17 1 0 0 0 0 12 29 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 18 1 0 0 0 0 14 30 1 0 0 0 0 15 19 1 0 0 0 0 15 31 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5353833 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 6 17 13 15 16 8 12 14 3 7 11 5 10 1 4 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.36 10 0.14 11 -0.15 12 -0.15 13 0.27 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.9 20 0.27 23 0.15 26 0.15 29 0.15 3 -0.06 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.36 4 0.03 5 -0.14 6 0.03 7 0.42 8 -0.29 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 cation 1 2 donor 6 4 5 11 12 16 17 rings 6 6 9 14 15 18 19 rings 7 1 3 4 5 6 7 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0051B16900000002 > <PUBCHEM_MMFF94_ENERGY> 74.1909 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.464 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 16674190309316603897 11265709 11 18411704296200989275 11578080 2 18200860834015129505 12293681 160 17905914799970996780 12553582 1 18337409217264676138 12730499 353 17686907528916195091 12788726 201 18341061739104694879 13004483 165 18340474612754289435 13083527 12 18336534002314859536 13134695 92 18269547407364733943 13540713 5 18043818589669630754 13583140 156 16628532715475185514 13955234 65 17835801172998534867 14178000 15 18339639057310905575 14178342 30 18120921820892334706 14251757 17 17531788204529501319 15309172 13 17471577625079794192 16945 1 16232829346662924252 17980427 26 17552062323004763069 20261772 1 18048337555945987024 20626108 58 17630882901480452247 21478907 32 18337388223733512835 22033318 11 17983334562779814547 22112679 90 18197242336973691177 221357 26 18261097609409085119 23184049 59 17467646892638188880 23388829 49 18262253156831339752 23419403 2 18124280970163606084 238 59 17618788397960123463 25147074 1 18042414530469129582 266924 78 17028572669177721621 2748010 2 14305010104588749356 394222 165 16736361000456599908 46194498 28 17459180962395025519 6438754 60 18335132116294444227 6992083 37 17973172725105380272 7164475 11 18338235955783116526 7364860 26 18052534671281487739 7471813 234 18341889744617466999 81228 2 18261956236978192346 9925002 15 18265067854916803933 > <PUBCHEM_SHAPE_MULTIPOLES> 400.74 7.17 4.3 1.21 3.93 2.75 -0.01 -9.47 1.6 3.25 -0.21 0.07 0.47 -2.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 864.8 > <PUBCHEM_SHAPE_VOLUME> 218.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022630: N-Desmethyldoxepin
