17531 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 32 33 34 35 36 37 16 16 15 8 8 8 7 7 7 6 6 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 2 3 3 4 5 6 7 7 7 8 9 10 10 11 11 11 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 20 21 21 21 3 10 3 4 5 16 17 12 8 10 12 9 13 22 23 12 13 14 15 18 24 19 25 20 26 27 21 28 29 19 30 31 32 33 34 35 36 37 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 -1.4847 -4.7998 -3.5476 -3.9934 -3.6431 1.292 0.7848 1.2041 2.4068 -0.6474 3.0469 1.6344 3.3688 4.0278 4.7109 -4.0702 -3.3384 5.3595 5.7018 -4.5037 -3.5095 -0.8371 -1.0421 3.774 4.9944 -3.0909 -4.7955 -4.011 -2.3083 6.1296 6.7392 -4.5726 -5.478 -3.7938 -3.282 -2.8501 -4.5348 0.17 -0.361 -0.1095 1.1187 -1.3208 -1.9545 0.3016 1.6027 1.9172 0.1203 -0.4281 -0.7769 0.921 -1.4049 1.2937 2.4442 -2.6534 -1.0196 0.3296 3.3669 -3.5573 -0.8496 0.903 -2.4599 2.3428 2.7506 2.4937 -2.9771 -2.7061 -1.7697 0.6323 4.4006 3.0619 3.3222 -4.5958 -3.2419 -3.5032 -1.0863 -2.137 -0.6475 0.3359 0.4471 0.1064 0.344 0.3879 0.2604 0.5095 0.0028 0.154 0.0646 -0.195 -0.0761 -0.162 0.07 -0.3336 -0.2744 0.9572 1.2722 0.9787 1.1655 -0.2432 -0.0324 -0.5407 -0.9788 -0.7289 -0.2942 -0.4877 -0.3823 0.6072 1.3529 1.7898 1.0161 2.0877 1.6527 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000447B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 37.695 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.254 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18270667762563697135 11014199 57 18189058762444552341 11036077 51 18410577241601779635 11370993 144 18336831875118211631 11405975 8 18408321073141781082 11552529 35 18336542841231447719 12107183 9 17693938497278558843 12236239 1 17846776291697281972 12596602 18 15051442859943770174 12788726 201 17629762279871879233 14251757 5 18341049623260708305 14341114 176 18336270127903066141 15196674 1 18411138048097481578 15788980 27 17775846817647466420 17349148 13 12679171739082979893 17844677 252 18339650030820822356 200 152 18060135453018880298 21709351 56 18342172250254713452 221357 26 18271519892528027591 221490 88 18337956821605449042 23402539 116 18343298137498096076 23402655 69 18342737373619744244 23559900 14 18265321975615733513 4073 2 18408325501596000018 4214541 1 18411419501272554985 5104073 3 18410569591927506784 543358 83 18339643313634091024 59755656 520 18261390015092984989 90127 26 17989202672482836240 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 411.17 13.45 3.27 1.14 6.24 0.43 0.42 -1.51 1.84 -5.52 -1.61 -1.91 0.22 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 802.855 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 251 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 40 36 35 28 30 17 34 27 20 10 47 16 23 37 48 13 5 21 25 32 33 39 46 18 38 6 26 14 42 9 15 24 41 11 3 19 8 4 2 7 44 12 22 31 43 29 45 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.48 10 0.53 11 0.09 12 0.54 13 0.18 14 -0.15 15 -0.15 16 0.28 17 0.28 18 -0.15 19 -0.15 2 -0.68 24 0.15 25 0.15 3 1.47 30 0.15 31 0.15 4 -0.55 5 -0.55 6 -0.57 7 -0.3 8 -0.06 9 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 6 acceptor 6 11 13 14 15 18 19 rings 6 7 8 9 11 12 13 rings 21 0 0 0 0 0 0 0 1 1