24838940 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 8 8 8 8 7 7 7 7 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 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 9 12 11 29 13 33 17 35 9 14 16 15 16 14 19 30 18 19 10 20 11 21 22 12 23 13 24 25 26 15 17 27 18 28 31 32 34 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 9 1 5 10 20 3 1 11 2 12 10 23 2 1 12 1 13 11 24 2 1 17 4 15 18 28 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 2.3623 3.4697 4.36 -3.9576 0.0598 -1.1942 -1.587 -4.0367 1.305 1.8749 3.3324 3.6152 4.1154 -1.2368 -1.9969 0.0346 -3.4764 -4.1556 -2.8881 1.0362 1.7753 1.3657 3.9855 4.3127 5.0472 3.3702 0.9333 -3.7897 4.4033 -0.8617 -5.2299 -3.801 4.6797 -2.8924 -3.566 0.1519 -2.5144 2.1007 0.8457 0.2738 2.0935 -1.4417 -1.3555 -0.564 -1.0274 -1.2413 -0.1394 1.1436 -0.149 0.9828 1.6327 1.0552 0.0563 -1.9036 -1.4059 -0.2418 -1.9254 -1.2242 -0.4602 0.9674 1.5651 2.2325 2.0631 -2.6136 -2.1547 0.2781 0.1813 2.908 -2.9877 1.5327 -0.9297 0.1086 -0.6435 1.4483 -0.1177 0.1529 -0.2476 -0.4294 -0.2644 1.0716 0.7353 -0.2775 0.3722 -0.123 0.0489 0.0481 0.1226 -0.8201 -0.2556 -0.9117 1.8299 1.4349 1.6126 -1.0593 0.9183 1.0543 0.0897 -0.1765 -0.145 -0.2418 -0.831 -1.8511 -0.2058 -0.0512 2.0146 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017B031C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.9813 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.016 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17060333029002953787 10616163 171 18413671318103034102 11132069 177 18339635655448965411 11578080 2 17823672253446737284 12403814 3 17967248681230729133 12670545 47 16702008812107719495 13224815 77 18335421278945629338 13631057 29 18124595541994814927 13675066 3 17822015280885821833 13760787 5 18409166572077539365 14289901 80 18409728439509389256 14445660 50 18343306954828383089 14790565 3 18125163741074057473 15196674 1 18410853252889693487 15375462 189 18334014977872439641 15415430 112 18340488958087106223 15536298 74 18410291398284703966 16752209 62 18192133907488503745 16945 1 18341614755289279941 17492 89 18408884010184783978 18186145 218 17168145602651329026 19050596 39 18410289203524656954 19422 9 18412824659778897330 200 152 18114175319974227467 20281475 54 18342453725183567731 20510252 161 18129662976586828841 20645477 70 18261665991620480998 21267235 1 18410017623731077166 23402539 116 18269263591124353725 23557571 272 18059304257052321804 23559900 14 18270111315117071326 312423 11 18342465798700549106 34934 24 18409726287530313661 474 4 17823140189072308124 5104073 3 18411699876500138523 5374978 207 18411129225870691496 67856867 119 18335411392590400960 7097593 13 17902503797058082154 9709674 26 18339364067566740974 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 347.61 9 2.19 0.89 1.09 0.19 -0.15 -0.02 0.18 0.74 -0.01 -0.12 -0.03 -0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 741.438 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 191.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 31 41 20 26 30 13 27 19 42 18 29 32 17 28 33 22 39 44 24 36 16 4 5 12 37 15 3 7 38 21 6 35 34 9 2 23 43 40 14 8 10 25 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.56 11 0.28 12 0.28 13 0.28 14 -0.07 15 0.05 16 0.04 17 0.46 18 0.25 19 0.44 2 -0.68 27 0.15 29 0.4 3 -0.68 30 0.4 33 0.4 34 0.06 35 0.4 4 -0.68 5 0.05 6 -0.57 7 -0.53 8 -0.7 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 7 donor 3 5 6 16 cation 3 7 8 19 cation 5 1 9 10 11 12 rings 5 5 6 14 15 16 rings 7 7 8 14 15 17 18 19 rings 19 4 3 1 0 0 0 0 1 2