15530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 53 53 8 7 6 6 6 6 6 6 6 1 1 1 1 2 3 3 4 5 5 6 6 6 7 8 9 10 7 8 5 14 11 7 8 9 10 11 9 10 12 13 1 1 1 1 3 2 1 2 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 1.7485 1.7489 2.8222 -3.9245 1.4563 -1.3337 0.7587 0.7588 -0.6363 -0.6361 -2.7627 -1.1886 -1.1884 3.1308 -3.0514 3.0514 -0.0002 0.0001 -0.0001 0 -1.208 1.208 -1.2079 1.2079 0.0001 -2.1458 2.146 0.9223 -0.0002 -0.0001 -0.0001 -0.0001 0.0002 0.0001 0.0002 0 0.0001 -0.0001 -0.0001 0 -0.0002 -0.0003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00003CAA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 22.2005 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18338234971976668903 13380535 76 18051970625900656148 13380536 305 18338804523537696484 14325111 11 18266741475097076289 14817 1 11754602491679692796 161256 15 18195808470916654214 16945 1 18410575089000244229 19021347 4 17834111222914193976 193761 8 17762336916640405356 20511035 2 17825959388076931674 20588541 1 18334299759784304082 20645476 183 17681848628286704620 20645477 70 18408314502475132599 20871998 184 16542440280472686140 20871998 22 18053383193273433566 21040471 1 17978510067794549860 21524375 3 17901657490594521105 2334 1 17978229692244752640 23530152 11 18122628520008478190 23552423 10 18340766035112264271 241688 4 17905892478761481352 2748010 2 18047761678056413374 7364860 26 18411419513988398464 81228 2 17401763025818855016 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 239.4 4.11 3.69 0.66 4.46 0 0 0 0 -3.99 0 -0.1 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 458.533 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 151.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 14 1 -0.08 10 -0.15 11 0.48 12 0.15 13 0.15 14 0.45 2 -0.08 3 -0.53 4 -0.56 5 0.08 6 0.07 7 0.08 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 1 hydrophobe 1 2 hydrophobe 1 3 donor 1 4 acceptor 6 5 6 7 8 9 10 rings 11 0 0 0 0 0 0 0 1 2