10466404 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 8 7 7 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 13 14 15 15 16 16 17 14 35 4 7 10 12 13 31 5 8 18 6 19 20 7 21 22 23 24 9 25 26 11 12 27 28 29 13 14 30 15 16 17 32 17 33 34 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 1 1 2 1 1 1 2 2 1 1 1 1 4 2 8 5 18 2 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 -0.8514 3.2875 -1.8404 1.9714 2.3186 3.762 4.1759 1.0008 -0.3026 3.2839 -1.4341 -0.5588 -2.3993 -1.7527 -3.6724 -3.0224 -3.966 1.532 2.2668 1.6537 3.8536 4.3904 4.0156 5.2316 1.4479 0.8453 4.2969 2.9156 2.6646 0.0353 -2.3095 -4.4075 -3.2804 -4.9461 -0.3705 -2.3677 -0.5964 2.1804 -0.0633 1.3129 1.1977 -0.2284 0.039 0.6706 -2.0368 -0.012 2.0053 0.9654 -1.3609 0.66 -1.6813 -0.6847 -0.6725 2.1086 1.5841 1.4103 1.9157 -0.8669 -0.2863 0.6674 -0.9213 -2.3878 -2.5947 -2.2976 2.8547 3.0722 1.4351 -2.7186 -0.9561 -2.1738 0.2111 0.3403 0.315 -0.0383 -0.6098 -1.0878 -0.7649 1.1315 0.7211 0.5659 0.24 0.7635 -0.0117 -0.0133 -0.506 -0.5075 -0.7492 -0.8417 0.1426 -1.4372 -2.1578 -0.5479 -1.6434 -0.4812 1.9165 1.6228 0.7926 -0.3025 1.4298 1.0706 0.2357 -0.6947 -0.7069 -1.1332 1.0284 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009FB46400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 31.6547 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.613 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18342164523882808703 10465860 71 18342461486158115445 10616163 171 18341898493355436518 10759866 29 18334861640792145910 11543360 7 17894629292136910005 11578080 2 17754417306195627276 12173636 292 18410288082274864501 12553582 1 18342744052024585067 12707595 3 17275385425932117720 12788726 201 18130802113461688433 14115302 16 18409729573169628644 14250199 8 17968105243458975116 14790565 3 18269562637599100401 15442244 35 18263925424086689458 16752209 62 18341600483012598777 16945 1 18265332983205528225 17492 89 18409168779454216706 17870717 6 18059029305972620254 18186145 218 16732982020233813976 18619055 16 18408602578093500794 19862831 5 18186517717646412820 200 152 18410012152311604516 20281475 54 18272933825552361403 20645476 183 18040711480956433195 20871999 31 18411135879001938229 21634736 98 18337955692108190956 23402539 116 18341608192141525452 23402655 69 18187368701355914812 23463225 33 18338513045381771266 23557571 272 17988921154962862216 23559900 14 18272362067095886656 23598291 2 18189057482549143946 2748010 2 17473533033558503979 3082319 5 18335143094077378140 474 4 17313955250379272620 57096353 35 18335990851944447140 603831 33 18411136961302028750 633830 44 16950566532280724129 67856867 119 18335132133875077624 7364860 26 17769649025368813121 81228 2 16413807976973504128 90525 40 18339365145370741518 93112 12 18408044022134352916 9709674 26 18341901770642310662 9981440 41 17682683170835094936 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 334.02 7.6 2.22 0.98 2.72 0.33 0.01 1.26 2.62 -0.33 -0.23 0.35 -0.12 -0.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 725.436 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 185.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 16 15 18 9 3 6 19 12 2 8 17 10 5 14 13 4 7 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.53 10 0.27 12 -0.3 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 -0.15 2 -0.81 3 0.03 30 0.15 31 0.27 32 0.15 33 0.15 34 0.15 35 0.45 4 0.27 7 0.27 8 0.18 9 -0.18 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 7 1 1 donor 1 2 cation 1 3 cation 1 3 donor 5 2 4 5 6 7 rings 5 3 9 11 12 13 rings 6 11 13 14 15 16 17 rings 17 1 1 0 0 0 0 0 1 9