69932850 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 7 7 7 8 9 9 10 10 11 13 13 14 12 6 13 8 14 12 22 23 6 7 9 8 12 15 16 10 11 17 11 18 19 14 20 21 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 2 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 -2.5776 0.2341 2.7458 -3.6603 -0.5557 0.4656 -1.9201 1.7375 -0.3413 1.9412 0.9125 -2.7312 1.2558 2.4937 -1.8308 -2.5044 -1.141 2.9199 1.0928 1.042 3.3227 -3.7782 -4.2699 -0.0391 1.4705 0.5509 1.2015 -0.7668 0.1547 -0.3043 -0.311 -2.1358 -1.6811 -2.5949 0.2762 2.3163 1.8629 0.4285 -1.1348 -2.8514 -2.0552 -3.6587 3.3697 2.5347 1.4455 1.6701 1.4402 -0.4064 0.3453 -0.1633 -0.4744 -0.2551 -0.8806 0.1254 -0.3244 0.2724 0.0505 0.2635 -0.1818 0.1886 -1.6928 -1.2978 -0.4938 0.5663 0.1714 -0.3106 0.3718 -1.1414 0.4986 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042B173200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.6214 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.488 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18338793416535796332 10980938 120 18410292488852930325 11471102 22 18261967288013297971 12202030 40 14420062584528230056 12491281 212 18120091942710056448 15490181 8 18194679504334506174 15775835 57 18130508617103280161 161256 15 18196091036777894606 16945 1 18410004425449219726 19049666 15 17751919112808153797 193761 8 18194115446337817478 20510252 161 17404580468736288496 21130352 189 18193274079286827871 21524375 3 18199752620772321109 21639500 275 18266719364615856597 2334 1 18049436243161392982 2748010 2 18337107998676441222 305870 269 18410572920010273649 528862 383 18408599253720365443 63268167 104 18342454829027060081 81228 2 17258785239572455282 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 267.3 4.27 2.65 0.83 2.83 0.58 0.11 -2.03 0.71 -1.44 -0.1 0.41 0.02 -0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 583.016 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 144.6 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 5 10 6 8 9 4 7 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.57 10 -0.15 11 -0.15 12 0.57 13 0.16 14 0.16 17 0.15 18 0.15 19 0.15 2 -0.62 20 0.15 21 0.15 22 0.37 23 0.37 3 -0.62 4 -0.8 5 -0.14 6 0.31 7 0.2 8 0.31 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 6 2 3 6 8 13 14 rings 6 5 6 8 9 10 11 rings 14 0 0 0 0 0 0 0 1 7