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Showing structure for CHEM045831: Cimbuterol
3027547 -OEChem-10101916423D 36 36 0 1 0 0 0 0 0999 V2000 -0.8492 0.9652 -2.0933 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0845 0.4633 -0.3511 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6577 0.3095 0.8768 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5751 -2.9097 -0.3615 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9966 -0.4370 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7099 0.2248 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7514 1.1664 -0.6840 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4277 -0.1548 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6109 -1.8831 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8787 -0.1905 1.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 0.9304 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2366 -0.3290 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4169 1.9797 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5610 -0.5458 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7414 1.7629 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3135 0.5002 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1216 -1.8525 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3352 1.4338 -0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5519 0.3857 1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4187 -0.7985 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0319 2.2087 -0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5313 -0.3122 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1462 -0.8145 0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7233 0.8785 0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7071 -2.2259 0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4791 -2.0345 -1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4083 -2.5667 0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9544 0.8757 2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6967 -0.6951 2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9550 -0.5826 2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6608 -1.1427 -0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9827 2.9672 0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7834 1.0792 -2.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3159 2.5872 1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1040 -0.5919 0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1821 1.0847 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 33 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 18 1 0 0 0 0 3 16 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 17 3 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 15 2 0 0 0 0 13 32 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 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3027547 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 23 14 25 17 18 27 11 1 26 8 3 28 20 10 5 13 19 29 12 15 6 21 7 4 22 24 9 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.68 11 -0.14 12 -0.15 13 -0.15 14 0.07 15 -0.15 16 0.1 17 0.48 18 0.36 2 -0.9 3 -0.9 31 0.15 32 0.15 33 0.4 34 0.15 35 0.4 36 0.4 4 -0.56 5 0.27 6 0.27 7 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 2 cation 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 4 5 8 9 10 hydrophobe 6 11 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> 1 > <PUBCHEM_CONFORMER_ID> 002E325B00000002 > <PUBCHEM_MMFF94_ENERGY> 46.4994 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.673 > <PUBCHEM_SHAPE_FINGERPRINT> 114674 6 18334576802571673722 11543360 7 11241975910183656193 11552529 35 17845370132200309447 12107183 9 17769388127722193217 12236239 1 17131830988559717041 12251169 10 18201437012461936453 12596602 18 17060053799946193923 12670546 177 11891338655521734345 12670546 56 17704073980083824729 12892183 10 18131917078513248377 13533116 47 18272933843312661219 13544653 18 18335425659970591629 13583140 156 17846209029538764273 13675066 3 18186806915665392313 14115302 16 14345792768515600968 14252887 29 18409448077082046080 14289901 80 18342459278813905393 14386348 63 17967250905728148803 14790565 3 17760371393630544396 15375462 189 17775276179871585128 15422964 175 18410286974389495316 15475509 84 17559680525430228112 17834074 16 18335137579117908395 1813 80 17385730188055289357 19141452 34 18335701672229112135 19862831 5 13551189987398228945 20279233 1 18333732446639702929 20281475 54 18408612439275193517 20432913 95 18410858771869759155 20645477 70 18335696152752953759 20871998 22 18409449150665783292 21065198 48 17917717889822459561 21065199 12 18412545440060898409 21673915 165 18268425905125159087 22224240 67 18200299044356336464 22485316 2 18411135853232082247 231179 274 12103850033718273264 23402539 116 16081357545086111508 23557571 272 17603857880136645220 23559900 14 18411133679709891153 26918003 58 18412541041972163321 276578 36 15123799486910958276 31174 14 18412538812805106172 314173 85 17822015289660613309 33824 294 18410570704213441426 341906 21 15123516869768242195 3421961 26 18270399387163841018 5352402 22 18410296895336544682 9709674 26 18262804080998015627 > <PUBCHEM_SHAPE_MULTIPOLES> 329.04 9.96 2.13 1.16 7.17 1.18 -0.03 3.32 2.57 -2.38 -0.17 0.7 -0.26 0.72 > <PUBCHEM_SHAPE_SELFOVERLAP> 672.536 > <PUBCHEM_SHAPE_VOLUME> 190.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045831: Cimbuterol
