53787290 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 6 18 11 4 5 9 7 12 8 13 7 8 14 15 10 11 16 17 1 1 3 2 1 1 1 1 2 1 2 1 1 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 -3.7785 3.4182 0.3191 -0.2632 -0.4757 -2.4348 -1.6401 -1.8526 1.7544 2.2695 2.6838 0.3385 -0.0408 -2.0881 -2.4607 1.6294 3.3414 -4.1706 -0.3661 -1.3086 0.236 -0.8835 1.1528 -0.1689 -1.0859 0.9505 0.4478 1.5451 -0.5191 -1.6073 2.0292 -1.9591 1.6717 2.3089 1.7002 0.3638 0.157 0.7357 -0.1194 -0.7141 0.5686 0.067 -0.621 0.6618 -0.2181 -0.8241 0.3065 -1.2586 1.0433 -1.0873 1.2013 -1.2556 -0.9055 0.6665 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0334BA9A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 27.4374 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18341894103871933977 10857977 72 17131833187556495017 11769659 78 18188205502518668563 12932764 1 18341334490960707324 14325111 11 18412267254802269925 15310529 11 18187085100117028941 16945 1 17632866338583023133 19026448 4 17168143477196119469 20559304 39 18341898497860977864 20645464 45 15985382283119829454 20645476 183 18191881216965971031 21040471 1 17917444068139983341 22445834 79 18337948996201643458 23402539 116 17489292063215624989 23463225 33 18412265016881611702 23552423 10 17980196710094345349 2748010 2 17556572481036215701 369184 2 18187648028600738981 5084963 1 18408884018642076736 53812654 25 17988918998319190229 7364860 26 18272937163285503052 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 215.52 5.08 1.41 0.88 0.11 0.13 0.04 -1.07 -0.73 -0.52 0.05 -0.23 0.03 -0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 451.584 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 121 Conformer RMSD 7 2011.09.13 0.4 Diverse Conformer ID List 6 2011.09.13 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.53 10 -0.3 11 0.49 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.45 2 -0.56 3 0.03 4 -0.15 5 -0.15 6 0.08 7 -0.15 8 -0.15 9 0.04 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 donor 1 10 hydrophobe 1 2 acceptor 6 3 4 5 6 7 8 rings 11 0 0 0 0 0 0 0 1 3