20959262 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 2 2 2 2 3 3 4 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 5 6 8 24 18 19 19 9 15 41 17 42 10 11 30 12 31 32 13 33 34 14 35 36 14 37 38 39 40 16 17 18 20 19 21 22 43 23 44 23 45 46 25 26 27 47 28 48 29 49 29 50 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 -5.9726 -1.1593 3.2625 1.6408 -1.6859 -0.4463 0.5192 -0.2417 0.7411 -0.0497 0.3619 -1.5573 -1.1473 -1.9008 1.3823 2.7688 1.0719 3.6551 1.9842 3.2683 4.9771 4.5908 5.444 -2.5153 -3.645 -2.455 -4.7141 -3.5241 -4.6536 1.7931 0.2873 0.1586 0.861 0.7211 -1.9493 -2.0584 -1.3598 -1.5294 -2.98 -1.652 -0.4576 -0.742 2.6424 5.6376 4.9459 6.4667 -3.7094 -1.5813 -5.587 -3.4621 0.8827 -2.4167 -1.9658 -3.2068 -3.273 -2.9914 1.2324 -1.176 2.5289 3.6064 2.4818 3.5009 2.3805 3.4822 0.1778 0.328 -1.0037 -0.7473 -2.1508 1.497 -0.6884 1.5713 0.4797 -1.488 -1.2569 -0.9861 -0.5238 -0.253 -0.0219 2.8202 4.5943 3.5542 1.6484 3.3996 2.5962 4.3498 2.4526 1.4101 3.3409 4.4542 0.9615 -0.2936 2.3568 -1.5441 2.4808 0.5399 -1.6319 -1.1472 -0.3496 0.1342 1.8671 -0.4514 -0.2752 -1.2917 -1.4973 0.6738 0.0688 -1.1355 -0.5433 0.2053 -2.0269 -0.0246 -2.249 -1.5107 -0.0746 0.4296 -0.6354 0.3128 -0.7727 1.0277 0.7638 1.4844 1.3533 0.2019 -0.5831 1.502 -0.0682 2.017 1.2319 -0.5231 -0.1343 1.2807 -2.5351 -2.5111 0.455 0.4548 -3.322 -1.9241 -1.6382 -1.9543 0.1396 -1.2775 1.241 0.6579 1.9612 1.7127 -1.6005 2.1271 -0.692 3.0308 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013FD01E00000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.1821 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.797 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18119231884209749711 10675989 125 16531699632228357077 10688039 33 18040150717009438493 11595378 159 17968369048881837776 11828532 37 17024326313254917267 12156800 1 17258547311865245637 12422481 6 18409729547421183944 12553582 1 18336559307687219628 12633257 1 17896042199154871963 12788726 201 18186241723559921824 13140716 1 18193273228851544360 133893 2 17101426373784122103 13402501 40 18335974290677472333 13965767 371 18342176674092003802 14068700 675 17339539897667002743 14790565 3 17398391318074746500 14840074 17 18263650722152364676 15238133 3 17822019696296805519 15420108 30 17981330298066793028 15840311 113 17629505016480209209 1601671 61 18265622163817739516 17357779 13 18335693919433315613 17980427 23 17988363788424357119 20739085 24 18337958995143633388 21304253 335 18130519569343432851 2132832 1 17695893811194836735 22182313 1 18266740186453647324 23419403 2 17486512403088610876 238 59 16819381360730247285 25265897 201 17057836119458164527 3052486 1 17823425885537458565 3380486 145 18337098072896120581 350125 39 18413670215182168520 35225 105 17609459818796829269 4409770 3 18117253935367910364 513202 73 18042114376394708586 5171179 24 17912366424711881582 5283268 108 18261407610877885225 56638632 10 17701802487698219680 5951187 136 15333246342245839001 6004065 56 18340476877082548445 653340 110 18269840800565039401 81228 2 18042980778176614981 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 569.09 9.88 4.45 1.87 0.4 1.93 0.1 -0.8 -7.37 0.91 2.32 0.99 0.59 0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1211.31 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 316.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 33 20 15 31 12 9 35 11 34 26 27 37 24 5 22 10 28 36 19 16 30 32 39 17 21 6 29 8 13 18 1 38 25 23 14 7 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.18 15 0.07 16 0.03 17 0.21 18 0.08 19 0.71 2 1.45 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.01 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.18 3 -0.23 4 -0.57 41 0.4 42 0.42 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 6 -0.65 7 -0.87 8 -0.75 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 donor 6 16 18 20 21 22 23 rings 6 24 25 26 27 28 29 rings 6 3 15 16 17 18 19 rings 6 9 10 11 12 13 14 rings 29 0 0 0 0 0 0 0 1 2