743467 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 9 10 11 12 12 12 13 14 14 15 15 16 9 13 16 11 5 11 19 7 8 7 9 12 17 10 18 10 20 13 21 22 23 14 15 24 16 25 26 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 5.5352 -4.162 -1.3209 -0.4583 0.9188 3.1779 1.8011 1.413 3.6722 2.7897 -1.5008 4.0852 -2.8607 -3.2041 -4.6215 -5.265 1.4112 0.8022 -0.7105 3.1577 4.7242 4.7074 3.5243 -2.5337 -5.143 -6.3302 0.7127 1.149 1.8512 -0.3135 -0.09 -0.9466 -1.1704 1.2142 0.3577 1.438 0.6354 -2.1345 0.0699 -1.2347 -1.3783 -0.1603 -2.1858 2.105 -1.2969 2.4609 -2.1297 -2.1497 -3.0758 -2.0831 -2.3266 0.0232 0.0354 -0.0051 -0.0156 -0.0315 -0.0161 -0.0048 -0.02 0.0029 0.0142 0.018 -0.0307 -0.0095 -0.0071 0.0135 0.0321 0.0244 -0.0349 0.0072 -0.0425 0.0327 -0.8987 0.8914 -0.0253 0.0169 0.0504 0.0348 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000B582B00000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 40.9602 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18269838764861382151 11471102 20 18410572877419147444 11806522 49 18408041810263053668 12107183 9 17764031263715917553 12236239 1 17846501439190811512 13167823 11 18410572885951417011 14251764 18 18202005426431260497 14252887 29 17704081685455470716 14341114 176 18411987939998800403 15196674 1 18410855434368940007 15242433 33 18411419518389068759 15477762 27 18409168809834569860 15536298 74 18412544309988432250 17834072 33 18410856581494512260 18186145 218 17676481748811988819 18522853 276 18341894086792577344 200 152 18273213097347927721 20279233 1 17894638062381052850 20281475 54 18412265021355992025 20645477 70 18411700942011113102 21267235 1 18410864277791167431 221490 88 18335709398073340099 22485316 2 18411980265145463031 23402539 116 18261105292145221437 23402655 69 18411980247680815828 23557571 272 18341900662150377692 23559900 14 18410006637162139848 239999 70 18201445774912671366 26918003 58 18259983803470368291 2871803 45 18259981552696722803 300161 21 18409442587897563669 3004659 81 18261394399869900982 33824 294 18407758127874054850 3545911 37 18411138051828154352 42 15 18410575071783458295 4214541 1 18410575055126075361 42630746 31 18413388744378969398 4921388 177 16371018446469804267 5104073 3 18411982425197450763 5374978 207 18411976957772725608 542803 24 17458067070604435324 77779 3 18410575085000702021 9709674 26 18335989739400620387 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 328.21 12.24 1.82 0.62 2.27 0.29 0 1.29 0.16 -0.68 0 -0.04 0 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 676.357 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 192.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 3 7 2 6 4 5 1 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.11 10 -0.15 11 0.71 12 0.14 13 -0.05 14 -0.15 15 -0.15 16 -0.11 17 0.15 18 0.15 19 0.37 2 -0.08 20 0.15 24 0.15 25 0.15 26 0.15 3 -0.57 4 -0.55 5 0.12 6 -0.14 7 -0.15 8 -0.15 9 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 hydrophobe 1 3 acceptor 1 4 donor 5 2 13 14 15 16 rings 6 5 6 7 8 9 10 rings 16 0 0 0 0 0 0 0 1 2