51382055 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 8 8 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 1 1 -1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 9 9 4 6 8 9 5 13 14 7 15 16 10 17 18 11 12 19 20 21 22 23 24 25 26 27 28 29 30 31 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 8 6 9 2 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 -1.4679 -1.7341 -1.0112 0.4083 1.5142 -1.9903 2.9146 -1.0123 -1.447 -3.4604 3.3439 3.9422 0.3913 0.6669 1.5493 1.2801 -1.6878 -1.9127 2.8983 -0.671 -0.3667 -2.0111 -3.8322 -3.6317 -4.0659 3.2616 2.7388 4.3851 4.0136 4.9357 3.6695 1.42 1.8092 -0.3678 -0.5812 0.3 -1.3087 -0.0089 -0.6818 1.0986 -1.1759 -1.4541 0.9504 -0.4164 -1.637 0.1691 1.3551 -2.3513 -1.1412 0.1568 -1.7057 -0.0031 -0.5791 -0.159 -1.4556 -1.846 -1.7115 -2.1616 -1.6088 0.8232 0.7779 1.9915 1.3474 -0.8815 -0.1813 0.4187 -0.1855 0.5736 0.3811 -1.6841 0.1236 0.188 0.1248 -0.2248 1.5042 0.2763 -1.2723 0 0.4091 1.656 1.4658 -1.8725 -2.2503 -2.121 0.3422 -0.855 0.8076 -0.9365 0.6991 0.4287 -1.3105 0.2027 -0.0221 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 0310072700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 25.6708 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.619 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 15545436602785018885 12932764 1 17632006529338564714 13024252 1 18187359939543217079 13296908 3 18201722821572390558 14144814 61 18334856113189970922 14325111 11 18335701620356915890 14993402 34 17631728400167868615 15310529 11 18342738529007969470 15775835 57 18336833004784346000 19837323 101 17202769172433866241 20279233 1 13984659265831979688 20653085 51 18190737540252858188 21524375 3 17698442126813010017 23402539 116 18337663226004468142 25610 137 18261677089810432674 3248919 1 18335406959957310994 3250762 1 17413055113832554295 369184 2 18334574629164376690 45790113 50 18410015437856279414 5084963 1 18408324380208511568 74978 22 18189046496033454250 8030462 33 18343012303303347870 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 235.22 5.97 1.65 1.08 4.54 0.31 -0.27 -0.93 0.36 -0.48 0.07 -0.52 0.07 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 440.569 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 147.8 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2012.02.08 1 16 24 26 23 6 9 20 11 17 3 27 12 18 15 7 14 8 4 2 25 13 22 19 5 21 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 4 1 -0.9 2 -0.9 3 -0.11 9 0.91 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 1 8 hydrophobe 3 1 2 9 anion 3 7 11 12 hydrophobe 5 3 4 5 6 7 hydrophobe 12 1 1 0 0 0 0 0 1 1