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Showing structure for CHEM016598: Butriptyline
21772 -OEChem-10201908113D 49 51 0 1 0 0 0 0 0999 V2000 3.2785 1.8122 0.9693 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3822 0.1787 -0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7302 1.1352 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0864 0.8516 -0.9972 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0377 -1.2749 -0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7611 0.6771 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0854 -1.8429 0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4787 0.2959 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1661 1.8267 -0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5799 -1.0573 1.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0596 -0.7314 1.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0057 0.9531 -2.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4014 -2.0768 -1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3407 1.6495 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2992 -3.1835 0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7541 0.8689 1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7778 -3.4059 -1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5916 2.2105 -0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7282 -3.9597 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3036 1.8153 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2754 2.7853 1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6258 0.4724 1.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4324 0.2429 -1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4411 2.1678 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 1.1186 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4108 -0.1708 -0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1301 1.5839 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9019 2.8404 -0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4501 -1.6562 2.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0213 -0.1611 2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3870 -0.3699 2.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6243 -1.6524 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 1.9280 -2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3877 0.1843 -2.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 0.8505 -2.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4321 -1.6870 -2.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8047 1.9831 -2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2592 -3.6364 1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3359 0.5704 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1052 -4.0061 -2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0035 2.9503 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0186 -4.9940 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2820 2.2383 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0022 3.7950 1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2773 2.5578 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3210 2.8136 2.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8044 -0.2392 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 0.4926 2.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5203 0.0739 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 13 2 0 0 0 0 6 8 1 0 0 0 0 6 14 2 0 0 0 0 7 10 1 0 0 0 0 7 15 2 0 0 0 0 8 11 1 0 0 0 0 8 16 2 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 17 19 2 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21772 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 9 12 7 5 6 10 2 11 3 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.81 10 0.14 11 0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.29 20 -0.15 21 0.27 22 0.27 36 0.15 37 0.15 38 0.15 39 0.15 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.14 6 -0.14 7 -0.14 8 -0.14 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 cation 1 12 hydrophobe 6 5 7 13 15 17 19 rings 6 6 8 14 16 18 20 rings 7 2 5 6 7 8 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 0000550C00000001 > <PUBCHEM_MMFF94_ENERGY> 71.9814 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.386 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17476417971412071340 10764073 3 16302854016361759952 12160290 23 17981344587280282935 12633257 1 16298381374927666272 12716301 132 18045247026434123710 12788726 201 17760084412241282094 12839892 36 18334856164671861875 13004483 165 17403450170740957506 13134695 92 17837210368225392119 13140716 1 18411134719112919706 13681431 1 17836657318145279214 14251764 3 18341902882901469172 14955137 171 16899919488264512705 16945 1 16811839948035636431 17980427 26 17199991861812198538 1813 80 16839390341883258311 19765921 60 17489582368265242409 20600515 1 16828908014930755077 21033648 29 18341331180032169272 21120745 212 17256536738425918524 21304303 282 17911484852545880895 21524375 3 18410851100889382701 21731228 192 18336260223434350424 22182313 1 17677629570780776937 23419403 2 17979394947069239243 23559900 14 17896899655094661013 23598288 3 17534916482577246756 23728640 28 18191853738129064898 2748010 2 17536640366876361659 35225 105 18054789748086889034 394222 165 17846213298456480189 484985 159 15577205144391699448 4921388 177 8212217731039996400 495365 180 18340210687129728541 5265222 85 18118430508343202244 633830 44 17560539333957887697 7097593 13 16950281862138781416 7364860 26 18194122902310891967 81228 2 17764882680858367638 84936 31 18056466258247726055 90316 7 17545894083899440658 9862522 239 18334291015373125977 > <PUBCHEM_SHAPE_MULTIPOLES> 447.77 6.35 4.17 2.02 1.06 3.97 -0.15 -8.06 1.96 -2.46 -0.28 -0.8 0 1.54 > <PUBCHEM_SHAPE_SELFOVERLAP> 946.477 > <PUBCHEM_SHAPE_VOLUME> 248.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM016598: Butriptyline
