19433 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 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 12 3 7 9 15 16 7 8 17 18 19 20 15 16 21 10 11 12 22 13 23 14 14 24 25 1 2 1 1 3 3 1 1 1 1 1 1 1 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 3.8374 -0.2606 0.7319 -3.3416 -4.8544 -2.6848 -1.4827 -2.8928 1.879 2.2422 2.6451 3.3816 3.7843 4.1527 -3.1458 -3.9916 -3.5851 -2.5529 -1.3965 -1.6299 -1.98 1.6376 2.3661 4.3848 5.0432 -2.7664 1.0142 1.0735 -1.7725 -0.2625 1.2786 1.4452 -0.1597 0.6532 -0.6903 1.5838 -1.107 1.1672 -0.1781 -1.0624 -0.2169 1.627 1.9478 2.5027 0.8745 -0.4937 -1.4099 2.634 1.8904 -0.4881 0.1904 -0.4092 -1.1647 -1.6807 2.1136 -0.1602 -1.0904 0.3565 -0.4709 -0.4844 0.225 0.2041 0.9134 0.9029 -0.784 1.3386 -0.6846 0.7013 -1.3695 -2.0151 0.8654 -1.0318 0.2378 1.4575 1.4436 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00004BE900000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 24.4208 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11543360 7 12540703629810798841 11552529 35 17417235675610177687 11615756 256 10015288196059922318 12346177 29 17895740804003986525 12363563 72 17313107462046577285 12553582 1 18261119607297586621 12633257 1 17846782871154747055 13675066 3 18333454231427398209 1420 369 17894639166472445683 14251710 61 18040724627518679162 14252887 29 18260268555618103520 14289901 80 18342167886620681496 14341114 328 17775005734207393152 15239191 94 18408322164063493678 15375462 189 18342179998291143689 15537594 2 18411147934664233086 19050596 39 18131350846930512560 19107657 162 17894631448068191185 193927 3 17530977877386786857 19433438 48 18272928349601090191 20645477 70 18188475947781785215 20671657 53 16298103202685802284 20681651 13 17988632026132565127 20693207 138 15864362401494877985 21065199 12 18409728430793146304 212916 134 16558480686554222603 21503847 285 16415204507265101064 21673915 165 18341037623238121174 21713013 43 15936415554557720851 22646028 28 17313107462041205257 231179 274 12607405481498587916 23503953 91 17704073975641157619 2838139 119 14547304758039031432 316301 35 17967814899707309514 5352402 22 18260558822144780491 9882013 296 18059567057199980196 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 311.22 10.17 2.14 1.43 3.26 0.96 0.3 3.71 4.2 -1.72 -0.41 1.89 0.19 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 625.946 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 179 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 26 25 76 74 17 6 8 51 28 71 59 65 61 18 73 12 62 47 7 27 46 60 35 69 24 49 63 11 68 48 55 52 72 30 58 37 29 75 36 70 23 50 41 20 38 34 15 40 31 64 19 33 57 16 1 32 56 66 22 67 5 45 4 21 54 43 53 14 44 2 9 10 13 39 42 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 19 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 -0.15 14 -0.15 15 0.36 16 0.36 2 -0.25 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.18 4 -0.56 5 -0.56 7 0.25 8 0.4 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 3 1 4 acceptor 1 5 acceptor 6 9 10 11 12 13 14 rings 16 0 0 0 0 0 0 0 1 1