441128 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 27 28 29 30 31 32 33 34 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 15 15 15 17 17 17 18 18 14 17 12 27 11 16 32 16 8 11 13 18 33 34 9 10 19 11 12 20 14 21 22 15 23 14 16 24 25 26 18 28 29 30 31 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 8 6 9 10 19 1 1 9 8 12 11 20 2 1 12 2 9 15 23 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 27 28 29 30 31 32 33 34 2.5653 -4.02 -2.4282 0.4269 1.6785 -0.8408 5.8217 -1.1073 -2.4676 0.0864 -2.0086 -3.7253 0.4113 1.0081 -4.9103 0.9202 3.5635 5.026 -1.1893 -2.5373 -0.212 0.5558 -3.6016 -5.8338 -4.7846 -5.0536 -3.2718 3.4575 3.1822 5.1452 5.4211 0.7492 5.4616 5.7153 -0.4659 -2.4033 1.9083 2.6595 2.555 0.3882 -1.3787 -1.0589 -0.6465 -1.5816 0.8126 -1.0268 0.6828 -0.3888 -0.18 2.0482 -0.8794 -1.0448 -1.5441 -0.8844 -1.8873 -2.4293 -0.9004 -0.5406 0.8744 -0.2535 -2.9244 -0.082 -1.807 -1.8437 -0.1217 3.5823 -2.2322 -0.6486 -1.2378 0.2017 -0.3864 1.1907 -0.7205 0.4739 0.9958 0.3206 -0.3045 -0.4864 -0.088 0.4394 0.0138 -0.5229 -0.0106 0.0911 0.2119 -0.1818 1.3026 -1.3753 -1.4945 0.0241 1.5215 0.4552 0.2498 -1.0945 0.5397 0.9565 0.6542 -0.9222 -0.6204 1.2746 1.4217 1.6993 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006BB2800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.7324 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.725 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18408323254790111830 10465860 250 18410009914586248370 12236239 1 17821731602970969326 12403259 226 18338513161741507653 13140716 1 18269280238861224283 13214271 11 18200588095159458950 13862211 1 18411979161033497639 14178342 30 18057903349935848650 16945 1 18410582760318328127 17804303 29 18409733988617671879 18186145 218 17896030096306127847 200 152 17386007243764015310 20645477 70 18271249438733207207 21029758 11 18342458136014701881 21029758 27 18408608067167239270 21041028 32 18273501169347484569 21267235 1 18409739439210985726 21501502 16 18339939206826882045 221490 88 18264498458354497795 2297311 6 18272380720497666334 23366157 5 18044094794288848924 23402539 116 18271800203120546262 23419403 2 18268966787932337148 23532345 42 18272655628063056558 23557571 272 18129675080015334318 23559900 14 18261670484092605200 23622692 118 17987223616426209919 2748010 2 18050576432598769039 3286 77 18334859458536971719 335352 9 18410012126852959471 350125 39 18410017628553669053 5104073 3 18198637708030483139 5493415 88 18411701001807890981 59554788 191 18408885113922106212 7364860 26 18127975410916374880 76465 3 18337389447725371711 81228 2 17981913868363560472 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 340.84 9.12 2.44 0.9 5.14 1.51 -0.03 -5.96 1.5 -0.14 0.25 0.58 0.06 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 697.764 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 200.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 19 5 23 6 18 21 12 11 14 24 8 4 13 17 3 2 22 16 9 20 10 15 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.33 10 0.14 11 0.58 12 0.28 13 0.12 14 -0.04 16 0.71 17 0.23 18 0.27 2 -0.68 27 0.4 3 -0.57 32 0.5 33 0.36 34 0.36 4 -0.65 5 -0.57 6 -0.39 7 -0.99 8 0.22 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 7 donor 3 4 5 16 anion 7 6 8 9 10 11 13 14 rings 18 3 3 0 0 0 0 0 1 1