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Showing structure for BMDB0004148 (Dopamine 4-sulfate)
123932 -OEChem-09032120473D 26 26 0 0 0 0 0 0 0999 V2000 3.0579 0.3927 -0.5072 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1679 -0.0374 0.8062 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8235 -2.3310 -0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5998 0.1400 -0.0344 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 -0.5237 -1.5948 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8932 1.8217 -0.7011 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4071 0.4140 -1.0522 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4611 -0.0296 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9736 -0.0348 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9499 0.3924 -0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 -1.1911 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2987 1.1164 0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1345 -1.1961 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 -0.0448 0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0926 1.1114 1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8503 -1.0266 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8780 0.6423 1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5687 -0.2959 -1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5700 1.3890 -1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7770 -2.0911 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8454 2.0241 1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6111 2.0115 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7720 1.0501 -0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7728 -0.5073 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7709 -2.1651 0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8308 0.4953 0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 2 14 1 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 123932 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 16 19 20 6 8 10 18 21 9 14 4 15 5 12 13 17 2 7 11 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 1.67 10 0.27 11 -0.15 12 -0.15 13 0.08 14 0.08 15 -0.15 2 -0.27 20 0.15 21 0.15 22 0.15 23 0.36 24 0.36 25 0.45 26 0.5 3 -0.53 4 -0.68 5 -0.65 6 -0.65 7 -0.99 8 0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 4 1 4 5 6 anion 6 9 11 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 9 > <PUBCHEM_CONFORMER_ID> 0001E41C00000003 > <PUBCHEM_MMFF94_ENERGY> 26.0014 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.653 > <PUBCHEM_SHAPE_FINGERPRINT> 11206711 2 18271807874354168953 11769659 78 15052014550497932317 12119455 92 17603862308221215222 12251169 10 8430309147874503465 12616999 72 18410564068705292231 12670546 177 18271521009156312509 13705890 14 14979954778589773552 14911166 2 18272366490606077401 14993402 34 18408887347220664609 15209294 21 13695858212959322933 15775835 57 17822297928625987780 16945 1 18342740710803766643 18186145 218 18337123331445781208 187816 3 18273496779600296401 19026448 4 16805328773271980131 19026448 5 16443338802005874867 200 152 16200436862082153992 20201158 50 17703240576287583234 20645476 183 18114179786793313962 20871999 31 18198620124138999679 21256008 61 16845568734005774521 21293036 1 18343302578393754449 21501502 16 18054509106423289937 21637258 2 14692563291382326213 22485316 2 15913333463663235457 23114952 82 18046058264394799679 231179 274 17749105578062935919 23402539 116 18059858333561332288 23402655 69 18270388396743190893 23557571 272 17022917752422208731 23559900 14 18129948987813576552 25147074 1 17984704420348050163 2748010 2 17983007044866933739 3060560 45 18409443691498385271 3071541 37 18336823100595107763 4047638 21 16225762978651631537 4990 188 17918273156105683901 58051976 378 18410855438901271255 76465 3 16630251286144550014 > <PUBCHEM_SHAPE_MULTIPOLES> 278.21 7.9 1.49 1.15 3.7 0.41 -0.23 -1.8 -3.79 -0.59 0.06 0.13 -0.16 0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 560.937 > <PUBCHEM_SHAPE_VOLUME> 163.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0004148 (Dopamine 4-sulfate)
