1245 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 12 14 14 14 10 14 7 19 11 23 13 24 13 7 8 9 13 15 10 16 12 17 11 12 18 20 21 22 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 7 2 6 13 15 3 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 -2.2865 2.3875 -3.5419 2.5504 3.403 0.5802 2.0611 -0.1749 -0.0498 -1.56 -2.19 -1.435 2.7529 -2.4971 2.5045 0.3079 0.5248 -1.913 3.3468 -3.0407 -1.5414 -3.0971 -3.7997 2.9889 1.5554 -0.4167 -0.7542 0.2199 1.3427 -0.6747 -0.6507 0.4616 -1.8337 0.4392 -0.7198 -1.8562 0.4051 2.4822 -1.6182 1.3685 -2.7269 -2.7657 -0.5447 2.0077 2.8773 3.3123 -1.6355 0.9145 0.6221 1.7513 -0.2814 -1.8048 -0.0307 0.2093 0.3836 0.4993 -0.2441 0.3358 -0.1176 -0.4073 -0.4741 -0.4413 0.1185 0.8558 -0.4745 -0.7613 1.8488 -1.2644 -0.8002 -0.0585 -0.6022 -2.3412 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000004DD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.1875 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.663 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18343575240340238437 13380535 21 18056773039640950867 13380536 127 18335414686070700794 13538477 17 18189044446996788346 14614273 12 18411135810171652677 15775835 57 18333737892368486652 16945 1 18342169003407045907 17134986 127 18195252104863287253 17357990 137 18041287586494558236 18186145 218 17988090984559452888 20510252 161 18272937137019710545 20511035 2 17911221837513012503 21524375 3 18191867816973838641 22802520 49 17559974133551898676 23402539 116 18199459029719437374 23552423 10 18265896856566732251 23557571 272 17840316836766864590 23559900 14 17917434156474062574 23598291 2 17896031045119490434 2748010 2 18127413354463824719 353137 74 18337106868909891237 369184 2 16588018026429970339 53812653 8 18410009957383025019 77492 1 18040710385718413898 8030462 33 18186805798420046298 81228 2 18200308961019428995 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 258.77 5.15 2.05 1.06 1.1 0.52 -0.03 1.78 -0.5 -1.54 -0.29 0.83 0.04 -0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 539.345 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 147 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 14 15 18 11 7 3 8 6 4 12 16 5 17 2 9 10 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.36 10 0.08 11 0.08 12 -0.15 13 0.66 14 0.28 16 0.15 17 0.15 18 0.15 19 0.4 2 -0.68 23 0.45 24 0.5 3 -0.53 4 -0.65 5 -0.57 6 -0.14 7 0.48 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 13 anion 6 6 8 9 10 11 12 rings 14 1 0 1 0 0 0 0 1 3