6143 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 8 8 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 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 14 14 14 10 13 13 13 14 26 5 6 7 15 8 9 16 17 18 19 20 21 10 22 11 23 12 12 24 25 27 28 29 1 1 2 1 1 1 1 1 1 1 2 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 1.573 2.1743 3.6673 -3.0544 -1.9418 -3.4396 -2.7459 -0.6892 -2.1546 0.3507 -1.1146 0.1379 2.4595 4.7774 -3.9495 -2.6299 -4.3186 -3.6829 -2.4905 -3.6175 -1.908 -0.5081 -3.1241 -1.2801 0.9434 3.782 5.6339 4.5364 5.0182 0.2595 -0.2718 -0.5717 -0.8776 0.1122 -1.4442 -2.0328 -0.2822 1.4334 0.6443 2.36 1.9654 -0.2063 -1.0881 -0.3742 -2.0358 -2.0925 -0.6357 -1.6478 -2.6875 -2.6472 -1.3079 1.7579 3.3887 2.6924 -0.4722 -0.4271 -1.1431 -2.0846 0.9449 -1.2374 0.5127 -0.1414 -0.0608 1.2383 -1.1127 0.4095 -0.4545 0.4859 -0.3778 0.0922 -0.0454 -0.2536 -0.5316 1.679 1.155 1.9367 -2.1062 -1.2194 -0.7656 0.7207 -0.823 -0.6841 0.1497 1.5166 -0.1008 -1.3177 0.1244 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000017FF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 34.204 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11127187 94 18335974290455556269 11543360 7 15213020496065734674 11769659 78 17987231308395599199 12032990 46 18336267924220950651 12138202 97 18121205498664684341 12532896 13 17409377173896211568 12553582 1 18335692879845852443 13024252 1 16588599603867706889 13296908 3 18343575244508637576 16945 1 18263914454540080193 18186145 218 16660361510712985724 19141452 34 18060420235716936767 19766037 51 17968947525390031539 20279233 1 17775002349604105262 20281407 28 18272650151562964082 20281475 54 18201721798842607934 20361792 2 18337107985817679079 20645476 183 17459467745835008765 20645477 70 17903621227732554511 20711985 344 18189598502378771185 20871998 184 18342176626873470861 20871998 22 18265613367508445953 20871999 31 18187354403393838821 21061003 4 17346594166812626184 21713013 43 16805884129802908251 22213442 358 18412539942233857356 23402539 116 18113335285054436558 23557571 272 18341616962812981300 23559900 14 18196925583947935986 2748010 2 18191567830794038477 3071541 250 18188780581401789429 58051976 100 18261958427559082678 7364860 26 17910673494806662049 81228 2 18335976476768502697 83771 10 18341615948815324259 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 271.39 6.88 2.16 1.02 7.26 0.8 -0.02 -4.93 -0.07 -1.55 -0.36 -0.36 -0.33 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 551.902 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 157.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 65 29 43 52 14 36 67 64 41 20 30 35 19 62 25 63 26 10 57 71 53 13 56 42 9 54 49 12 48 44 8 3 47 4 61 60 46 69 27 45 55 7 28 16 24 70 15 59 5 66 21 68 6 22 58 40 39 37 38 33 23 34 18 11 17 2 51 50 32 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.23 10 0.08 11 -0.15 12 -0.15 13 0.78 14 0.3 2 -0.57 22 0.15 23 0.15 24 0.15 25 0.15 26 0.37 3 -0.73 4 0.14 5 -0.14 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 donor 3 4 6 7 hydrophobe 6 5 8 9 10 11 12 rings 14 0 0 0 0 0 0 0 1 2