2284 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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 11 26 11 8 22 23 6 7 8 15 9 10 11 16 17 18 19 12 20 13 21 14 24 14 25 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 5 6 7 8 15 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 -4.5473 2.0613 1.5426 3.0222 1.3176 -0.173 2.1482 1.6133 -1.0319 -0.6108 1.8921 -2.3948 -1.9738 -2.8658 1.5656 2.0365 3.2144 1.03 1.2996 -0.6725 0.0297 3.5775 3.3597 -3.0783 -2.3283 1.8787 0.3707 2.7033 1.8841 -2.5594 -0.8066 -0.5082 0.3415 -2.1882 -1.0015 0.2456 1.6944 -0.7277 0.5194 0.0326 -0.8486 0.397 0.1495 -2.9637 -2.2049 -1.5948 0.6176 -1.9245 -2.4518 -1.1136 1.1066 3.5802 0.2496 0.6348 -1.4166 0.3171 -0.2448 -0.1187 0.3729 0.3842 -1.077 0.9489 -0.2599 -0.9623 1.0639 0.1082 -1.3154 1.4609 0.1973 -0.1261 1.435 -1.9123 1.7384 0.8881 -0.6386 -1.7143 1.9071 0.2349 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000008EC00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.1731 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.504 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11031198 65 18261404389473032853 12326174 3 17968363607300698338 13538477 17 18060414742221539623 14289901 80 18261122923771877435 15775835 57 18270967975982060573 16945 1 18411127052401013598 17357990 137 17702408185433880377 18186145 218 17749104457746384705 19026448 4 17967534563128481435 19765921 60 17913207838764028137 20339313 130 18339646616247994986 20559304 39 18271810090124322195 20645476 183 18201720695347379631 20671657 1 18412549829063599198 21041028 32 18266740173373858584 21296965 67 18046343037690271250 21501502 16 18271801371979469487 21524375 3 18055074517271892620 2255824 54 18410296899811126374 22854114 111 18340488966809052441 23419403 2 17552876738797768872 23552423 10 18342733052713819967 23557571 272 15482394157875624961 23598291 2 18055933008013956955 2748010 2 18049421670405942518 305870 269 18338793549970121136 3286 77 18041000583842534227 6049 1 17749382625355684791 6992083 37 17913492341682210851 7364860 26 18413670210196072178 81228 2 17398394131224610010 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 273.26 5.55 2.36 1.08 4.97 0.31 0.16 -0.01 -0.52 -3.22 -0.04 0.15 0.15 -0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 552.039 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 160.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 17 19 10 16 14 8 18 13 3 4 15 20 21 11 5 1 12 9 6 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.18 10 -0.15 11 0.66 12 -0.15 13 -0.15 14 0.18 2 -0.65 20 0.15 21 0.15 22 0.36 23 0.36 24 0.15 25 0.15 26 0.5 3 -0.57 4 -0.99 5 0.14 6 -0.14 7 0.06 8 0.27 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 6 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 2 3 11 anion 6 6 9 10 12 13 14 rings 14 1 0 1 0 0 0 0 1 1