12332652 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 8 7 7 7 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 2 2 2 3 3 4 4 4 5 6 6 7 7 7 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 21 21 21 8 5 6 8 5 10 9 21 31 9 11 12 8 10 13 22 23 14 15 16 17 24 18 25 20 26 19 27 28 29 30 19 32 20 33 34 35 36 37 38 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 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 -0.4836 0.2365 -1.3963 1.0827 -0.1594 1.6183 -2.1319 -0.72 0.8759 -2.409 2.2391 2.3217 -3.1696 -3.7438 3.5811 1.5009 3.6637 -4.4948 4.2933 -4.7824 2.0777 0.4856 1.8048 1.8403 -2.9668 -3.9832 4.0875 2.14 0.6524 1.1398 0.2049 4.2181 -5.3026 5.3382 -5.8145 3.0482 2.2138 1.7615 2.2242 0.1159 -1.5 -2.9004 -1.1458 0.5064 0.6765 1.0829 -2.2194 -0.5901 1.081 0.2992 1.5552 -0.9716 1.4533 1.3121 0.6713 1.1625 1.2484 -0.0997 -3.962 -2.9077 -1.7899 -0.1478 2.5454 -1.9559 1.904 1.7743 1.985 0.3652 -3.3098 0.5121 1.8414 1.5382 -0.4064 -3.5576 -4.4503 -4.7226 -0.8115 -0.0464 0.5729 -0.5878 0.404 -0.1072 -0.2609 -0.422 0.6706 0.2535 0.996 -1.2886 -0.5939 0.4322 0.917 2.2746 -1.3675 -0.4116 -0.2649 0.1022 -0.4609 1.43 1.0534 -2.1542 -0.9922 0.8277 1.7664 3.035 2.1139 2.6884 -0.908 -2.2877 -0.6686 -0.3265 0.2445 -0.1556 -1.4308 0.2603 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00BC2E6C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 82.0237 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.475 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18343860039759072121 10498660 4 18334292072072822053 11132069 177 18260266373711478445 11963148 33 18116431638727719851 12236239 1 17095238168209699572 12730499 353 18341902896134485363 12788726 201 16884154089107672866 13140716 1 17901677286778893987 13533116 47 18200027336351384889 13544592 145 18272100430520225820 15502722 9 18338519638130339879 15536298 74 18336828581057565535 1601671 61 18187083957814302165 16945 1 18262516013404254191 17980427 26 17773288275654619432 18186145 218 18059861704688497801 200 152 15626233428340814352 20028762 73 17910120440806615639 20905425 154 18267307525668615686 21120745 212 17121716315478331214 22182313 1 18114462250287222719 2334 1 18261391105682472667 23366157 5 17895760560769190586 23402539 116 18339355379021526540 23419403 2 17404544842330857626 23493267 7 17603875536646465384 23526113 38 17988097659302458794 23559900 14 18335986372214442636 2748010 2 18188489056670760247 298252 57 18041570259846343712 3323516 105 18343028765443683654 350125 39 18046910372726239045 465052 167 17386858386096637483 495365 180 18129360641090682417 5104073 3 18262242097965786681 5265222 85 18265625462948468708 59755656 215 18261675874646112910 633830 44 17988640834884077673 6442390 28 18268989954589779458 7364860 26 18268988696169844294 81228 2 17333360702527655474 9709674 26 18261678078154317523 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 411.36 7.89 2.98 1.27 4.84 3.82 0.39 -3.02 -0.87 -2.01 -0.26 -1.06 -0.47 0.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 896.268 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 224.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 6 4 3 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 0.18 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.24 20 -0.15 21 0.27 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.63 31 0.36 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.9 5 0.45 6 0.12 7 0.09 8 0.54 9 0.33 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 6 1 1 acceptor 1 4 cation 1 4 donor 6 2 3 5 7 8 10 rings 6 6 11 12 15 17 19 rings 6 7 10 13 14 18 20 rings 21 0 0 0 0 0 0 0 1 1