67567465 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 8 8 8 8 8 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 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 19 19 20 10 13 11 28 12 29 14 34 18 36 10 15 17 16 17 15 20 31 19 20 11 21 12 22 13 23 14 24 25 26 16 18 27 19 30 32 33 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 10 1 6 11 21 1 1 11 2 10 12 22 3 1 12 3 11 13 23 3 1 13 1 12 14 24 1 1 18 5 16 19 30 3 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 2.2516 1.9681 2.7536 4.6997 -4.0034 -0.0269 -1.1649 -1.7773 -4.2173 1.1681 1.7099 3.0111 3.4578 4.3823 -1.3475 -2.0355 0.0328 -3.5081 -4.2497 -3.1044 0.8373 1.0083 3.769 3.9194 3.897 5.3085 0.9662 1.1171 2.4253 -3.7402 -1.0976 -3.885 -5.308 5.2938 -3.1754 -4.9651 0.0544 -2.7225 0.5541 1.2178 0.8702 0.2022 2.0496 -1.3774 -1.1202 -0.6902 -1.3406 -0.6076 -0.2228 0.9782 -0.1344 1.0132 1.529 1.1691 0.3322 -1.7545 -1.4208 -1.277 -1.2104 -1.0837 1.8824 0.8004 2.0638 -3.1444 0.2576 2.225 -2.1293 0.5549 0.62 1.9872 -2.853 1.0139 1.0122 -0.6193 -1.9005 1.7286 -1.4827 0.1648 -0.3344 0.4996 0.6484 0.4203 -0.8589 -1.1216 0.2824 0.367 0.2179 -0.096 -0.1689 -0.1796 0.8685 0.5523 1.166 -1.6975 -1.6315 0.7828 -0.014 -0.1878 -0.2775 -0.4108 -2.7664 0.0087 0.5859 1.8793 0.8496 1.7531 0.479 -1.4719 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0406FF6900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.5427 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.169 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17917417744406843361 11132069 177 18334577940536793073 12173636 292 18191589649338522853 12236239 1 17095242523474985528 12553582 1 18263097629143119189 128620 24 18113625585687780607 13214271 11 18411411838929371845 13224815 77 18410860953391352887 13296908 3 18337680728254564575 14004511 7 11602537619865953957 15219456 202 18343585122632848394 15375358 24 18411976957767424617 15788980 27 16587740927945631065 16945 1 18337397054122736093 17349148 13 16370446648366697248 17980427 23 17895753019143943660 18186145 218 17896890850279848127 19784866 170 18412265051489172578 20279233 1 18413670192784068443 20510252 161 18269276768559291401 20645477 70 17489023751933751878 20715895 44 17387957695697959837 21079973 296 18408606984803799659 23402539 116 18114175346028822406 23557571 272 18408893936027394808 23559900 14 18263932046768167054 2748010 2 18264484169156455561 296302 2 17989203754672098369 3286 77 14634877465296676271 34934 24 18408878521495310043 474 4 15050577557815630650 5104073 3 18339365166998748155 633830 44 16988294075038687895 7364860 26 18194693789522612293 81228 2 18116451266247207313 9709674 26 18198343944387512006 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 362.32 8.89 1.95 1.22 0.14 0.6 0.19 -1.17 -1.52 -0.18 0.14 0.79 -0.17 1.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 773.504 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 198.9 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 80 61 65 53 69 92 15 42 86 50 75 5 66 95 71 8 27 96 37 83 44 68 13 73 77 54 82 88 19 89 33 29 31 74 62 87 47 52 67 85 16 10 25 34 94 49 23 81 46 93 12 26 84 24 79 64 30 2 4 22 57 91 17 28 20 72 6 43 51 14 21 11 63 40 41 59 3 48 56 18 9 78 35 32 7 70 58 76 39 38 90 36 55 45 60 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.56 10 0.54 11 0.28 12 0.28 13 0.28 14 0.28 15 -0.07 16 0.05 17 0.04 18 0.46 19 0.25 2 -0.68 20 0.44 27 0.15 28 0.4 29 0.4 3 -0.68 31 0.4 34 0.4 35 0.06 36 0.4 4 -0.68 5 -0.68 6 0.05 7 -0.57 8 -0.53 9 -0.7 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 8 donor 3 6 7 17 cation 3 8 9 20 cation 5 1 10 11 12 13 rings 5 6 7 15 16 17 rings 7 8 9 15 16 18 19 20 rings 20 5 2 3 0 0 0 0 1 2