12127 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 8 8 9 10 11 11 11 4 11 5 19 10 5 8 7 7 9 10 12 9 13 14 15 16 17 18 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 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 -2.644 -1.4395 3.6948 -1.2867 -0.6822 1.4951 0.7086 -0.5003 0.8906 2.9453 -3.1818 1.1714 -0.9002 1.4844 3.3652 -2.9111 -2.9113 -4.2726 -2.3773 -0.218 2.2872 -0.7636 -0.1022 1.1548 0.1078 1.2598 -1.2543 -1.1493 0.2169 -1.539 2.244 -2.2625 -2.0598 1.2372 -2.0852 -2.0849 -1.4427 2.0277 0.0003 0.0001 0.0004 -0.0002 -0.0001 -0.0001 0 -0.0002 -0.0003 -0.0001 0.0001 0.0001 -0.0001 -0.0003 -0.0005 0.9102 -0.9102 0.0002 0 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002F5F00000005 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 34.9821 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 10219947 1 18270684289165543335 10857977 72 18340476850415926394 11206711 2 18408321064362078989 12032990 46 18337958994637666411 12423570 1 13936201996882930141 12897270 3 18410570678047777807 12932764 1 17418081118916627958 13380535 21 18053676784320581588 13380535 76 18124026828379547933 14325111 11 18338797819410102500 16945 1 18410856568314198146 193761 8 17978229353090373607 20871998 184 18201719543879243886 20871998 22 18271540740056981799 21040471 1 17978509737071531556 21501502 16 18193835938223766426 23402539 116 18341321262551139142 23402655 69 18195789805658861861 23552423 10 18188778219354223966 2748010 2 18123755257412844606 369184 2 18060414707908975080 5084963 1 18272653454403260384 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 208.77 4.63 1.81 0.59 1.14 0.71 0 -1.9 0 -0.82 0 0 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 436.097 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 118.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 5 2 4 1 6 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.36 10 0.42 11 0.28 12 0.15 13 0.15 14 0.15 15 0.06 19 0.45 2 -0.53 3 -0.57 4 0.08 5 0.08 6 0.09 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 donor 1 3 acceptor 6 4 5 6 7 8 9 rings 11 0 0 0 0 0 0 0 1 3