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Showing structure for CHEM045832: Clenproperol
217246 -OEChem-10101916423D 32 32 0 1 0 0 0 0 0999 V2000 2.5376 -2.9424 -0.2259 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8553 2.2639 0.7540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1874 0.5728 -2.0382 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3023 0.5834 -0.0848 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4091 -0.6977 0.5379 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9306 0.8810 -0.6687 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9449 0.1702 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2678 -0.0972 0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4872 0.4617 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1608 -1.6093 0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6746 0.3942 0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4123 1.4264 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8291 -0.8776 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1364 -1.2642 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7197 1.0400 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0818 -0.3053 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0355 1.9675 -0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7130 0.3796 1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8404 -0.9045 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0685 0.1519 1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3910 1.5929 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0205 -2.1070 1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1536 -1.8977 -0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2730 -2.0264 1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7571 1.4773 0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4135 -0.0823 1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9479 0.1684 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1261 2.4738 0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1015 -1.6263 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1130 0.8092 -2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6692 -1.6737 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0926 -0.0010 0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 6 1 0 0 0 0 3 30 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 21 1 0 0 0 0 5 16 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 217246 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 22 25 24 9 17 7 16 23 15 26 6 27 14 20 10 28 3 4 18 21 12 13 8 11 2 5 19 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 12 -0.15 13 -0.15 14 0.18 15 0.18 16 0.1 2 -0.18 21 0.36 28 0.15 29 0.15 3 -0.68 30 0.4 31 0.4 32 0.4 4 -0.9 5 -0.9 6 0.42 7 0.27 8 0.27 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 3 acceptor 1 3 donor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 3 8 10 11 hydrophobe 6 9 12 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 0003509E00000001 > <PUBCHEM_MMFF94_ENERGY> 38.4449 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.598 > <PUBCHEM_SHAPE_FINGERPRINT> 10493431 412 18053377979684257328 10498660 4 13182474209559252035 114674 6 18189621552999393995 12107183 9 17623582951735830041 12236239 1 17275099526906944525 12251169 10 18343865506856586527 12507560 40 18409446964807264349 12892183 10 18342183284500216481 12916748 109 12391516399439456179 13140716 1 18268980042469846834 13533116 47 18342462504787869403 13583140 156 18059572563938897361 14115302 16 13840271407035342529 14252887 29 18187372021164882153 14289901 80 18272932726283294443 14790565 3 17759811733548049908 15219456 202 18261382339026714644 15342168 16 18194681694863324756 15375462 189 17917703600081137160 15422964 175 18336544893977297878 16945 1 18269537383174718012 1813 80 16877950429839213629 18785283 64 18336262431812496536 19050596 39 18343021107785831627 19141452 34 18260833705132895859 20645477 70 18411416177194805887 20871998 22 18263649471889185014 21041028 32 18057883533484421504 21065198 57 18339082592895465745 21065199 12 18410298012671529097 21637258 2 15791994646926225298 21673915 165 18267020746708494171 22485316 2 18408887343547962179 22854114 59 18411982502649591489 23402539 116 15719388404295152487 23557571 272 17458341892840465157 23558518 356 17194585825374554320 23559900 14 18408606971919105601 26918003 58 18411419505862707361 2748010 2 17695044619346274022 31174 14 18338514145156883406 33824 294 18408886239182581314 3421961 26 18339644417309285058 4047638 21 13183022925484417516 42 15 18407763629679311393 458136 41 18411981403623013484 5104073 3 18410296938781915315 57483677 85 18412265051325661712 621550 34 18333725832089828724 633830 44 17916863663914608332 8272917 22 18272658925980592285 9709674 26 18334304197002804211 9999458 23 18411703205838257716 > <PUBCHEM_SHAPE_MULTIPOLES> 317.18 9.95 2.24 0.99 11.68 1.15 -0.36 -0.24 3.44 -2.83 0.18 0.32 -0.16 0.75 > <PUBCHEM_SHAPE_SELFOVERLAP> 626.211 > <PUBCHEM_SHAPE_VOLUME> 192.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045832: Clenproperol
