51049631 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 8 9 10 12 12 13 13 14 11 8 10 7 14 9 18 19 7 10 12 8 9 11 11 13 15 14 16 17 1 2 2 1 2 1 1 1 2 1 1 1 1 2 1 2 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 -3.4633 -0.2595 -0.6728 1.997 -2.7785 0.7169 0.821 -0.3781 -1.7172 -0.5973 -1.8052 1.8955 3.1222 3.1193 1.8783 4.0523 4.0498 -2.6191 -3.7229 1.4234 -2.6903 2.6333 -1.2945 -1.6706 0.7535 -0.6243 -1.4692 -0.8075 1.41 0.5353 1.4994 0.8432 -0.5417 2.5856 1.4001 -1.0996 -2.6703 -1.3056 0.0005 -0.0007 -0.0004 0.0005 0.0003 -0.0001 0.0001 -0.0003 0 -0.0002 0.0001 -0.0003 0 0.0005 -0.0005 -0.0001 0.0008 0.0001 0.0006 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 030AF49F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.7573 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.63 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18340201989826384704 10967382 1 18266458711207936837 11132069 177 18341326721512399624 11471102 20 18266172829980220837 12382932 28 18412261757043749200 13140716 1 18410572864281038377 13380535 76 18338514123692641743 13897977 150 18411133611037789597 14325111 11 18410575101885360480 15775835 57 18335989692071213668 16945 1 18194682566382177540 193761 8 17545882624857967073 20510252 161 18272091646721515345 20588541 1 18339645512509705373 20645476 183 17896340128029818486 20871998 184 18273217533780236303 21501502 16 18410011065458044700 22802520 49 18129680594521357150 2334 1 18338799021626353537 23402539 116 18271231828665517638 23402655 69 18269259185427346877 23463225 33 18408041801298637672 23552423 10 18260831535488427228 23559900 14 18343586253269706340 25 1 18191861237115732813 2748010 2 18410857680800327247 528886 8 18411413986391979401 53812653 166 18342453742274000160 6333449 129 18411696608019501836 7364860 26 17981605961762633847 8809292 202 18334862684078711082 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 272.36 4.81 2.51 0.6 0.22 0.45 0 -1.02 0 0.76 0 0.03 -0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 586.756 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 152.3 Conformer RMSD 7 2012.02.08 0.4 Diverse Conformer ID List 6 2012.02.08 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.11 10 0.47 11 0.12 12 -0.15 13 -0.15 14 0.16 15 0.15 16 0.15 17 0.15 18 0.4 19 0.4 2 -0.57 3 -0.57 4 -0.62 5 -0.9 6 0.09 7 0.4 8 0.47 9 0.11 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 6 4 6 7 12 13 14 rings 6 6 7 8 9 10 11 rings 14 0 0 0 0 0 0 0 1 3