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Showing structure for CHEM022278: Pirbuterol
4845 -OEChem-03112018143D 37 37 0 1 0 0 0 0 0999 V2000 -0.7852 1.4380 -1.8586 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6416 -0.0527 0.6586 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7383 -2.8061 0.1503 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 0.5891 -0.2210 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2188 -0.2149 -0.6066 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9111 -0.4351 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6174 0.2416 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 1.3110 -0.4433 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3450 -0.0298 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5636 -1.7742 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7568 -0.5408 1.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7852 0.9637 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5342 1.8559 0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5052 -0.5203 -0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 1.5067 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3555 0.2977 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9959 -1.8296 -0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2201 1.4949 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4329 0.1507 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 -0.6999 -0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9092 2.2852 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6136 0.9316 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0672 -0.7743 0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4742 0.0651 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6541 -2.2371 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4616 -1.6786 -1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3666 -2.5007 -0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 -1.0376 2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5745 -1.1393 2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8042 0.4426 2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1336 2.7963 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 1.6217 -2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4777 2.1847 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4502 -2.1068 -1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0646 -1.8149 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0638 0.6529 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0439 -3.6602 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 32 1 0 0 0 0 2 16 1 0 0 0 0 2 36 1 0 0 0 0 3 17 1 0 0 0 0 3 37 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 18 1 0 0 0 0 5 12 2 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 12 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 31 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4845 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 21 54 3 27 53 57 18 48 32 40 49 38 33 28 50 13 62 9 47 14 52 2 20 58 1 44 12 15 39 24 45 25 60 6 34 4 23 63 36 51 11 59 61 46 42 16 26 30 22 10 19 37 31 41 55 29 35 8 43 7 56 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.68 12 0.17 13 -0.15 14 0.17 15 -0.15 16 0.08 17 0.42 18 0.36 2 -0.53 3 -0.68 31 0.15 32 0.4 33 0.15 36 0.45 37 0.4 4 -0.9 5 -0.62 6 0.27 7 0.27 8 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 2 donor 1 3 acceptor 1 3 donor 1 4 cation 1 4 donor 1 5 acceptor 4 6 9 10 11 hydrophobe 6 5 12 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 3 > <PUBCHEM_CONFORMER_ID> 000012ED00000005 > <PUBCHEM_MMFF94_ENERGY> 35.1127 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.751 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18200880681016351201 114674 6 18336268946555860962 11543360 7 12035734249317445401 12107183 9 17626963979976949427 12251169 10 18060137665053794325 12596602 18 16917063408039137899 12670546 56 17561367266466466481 13296908 3 18334857203848030493 13533116 47 18202847669370540355 13544653 18 18409735058148872597 13583140 156 17631443630961836809 13675066 3 18261679259491571321 14115302 16 14779266431631042760 14252887 29 18407763646347542824 14289901 80 18272370905801101737 14386348 63 18186522107340463763 15375462 189 18060128839112155324 15422964 175 18339920416318529964 15501101 241 18411138073356017844 17834074 16 18410573967982144463 1813 80 17676214563112643565 19107657 162 18114187470863839683 19141452 34 18410574011744395719 19862831 5 14490474187952412105 20279233 1 18408324410621403227 20281475 54 18337116678457089333 20432913 95 18413393141919046011 20645477 70 18341890779794269223 20871998 22 18408887304344909740 21673915 165 18199180878968669031 22224240 67 18200581618739153824 22485316 2 18412824690196888351 231179 274 11311779444980592978 23402539 116 16805597054030217740 23557571 272 17677041365449263628 23559900 14 18339919419664792161 26918003 58 18272367594454981073 276578 36 14333417748054757876 3060560 45 11674873386425509776 3082319 5 12685087112014798809 31174 14 18343860005088038740 33824 294 18412823603454338842 341906 21 15051742949804107579 4047638 21 9367344834038272540 81228 2 17749953250337218237 9709674 26 18337956804552544147 > <PUBCHEM_SHAPE_MULTIPOLES> 322.28 9.56 2.07 1.16 6.89 1.04 0.03 2.77 2.09 -1.78 -0.13 0.53 -0.18 0.66 > <PUBCHEM_SHAPE_SELFOVERLAP> 653.488 > <PUBCHEM_SHAPE_VOLUME> 189.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022278: Pirbuterol
