1102220 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 38 39 40 41 42 43 44 45 46 16 16 8 8 8 8 7 7 6 6 6 6 6 6 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 1 1 1 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 15 16 16 20 20 20 21 21 21 22 23 24 24 25 25 26 14 17 19 18 20 18 23 26 22 17 19 37 19 22 40 10 11 15 27 12 28 29 14 30 31 13 32 33 14 16 34 35 36 17 18 21 38 39 41 42 43 23 24 25 44 26 45 46 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 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 2 1 1 2 1 1 9 10 15 11 27 2 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 38 39 40 41 42 43 44 45 46 -1.8467 0.8219 -0.1397 -1.9344 5.2661 2.6817 0.3792 2.6122 -5.8051 -5.6904 -4.6477 -4.3852 -3.2053 -3.3433 -7.1531 -1.831 -0.9868 -1.3417 1.2347 0.4042 1.7156 3.2782 4.7434 5.6613 6.903 6.6089 -5.7439 -5.7283 -6.541 -4.6132 -4.8225 -4.2465 -4.4704 -7.9763 -7.2806 -7.2412 0.8387 0.5728 -0.3017 3.2144 1.5662 2.4288 2.1556 5.494 7.8892 7.2093 -1.9522 -2.7547 2.1358 2.9214 -1.3843 0.6407 -0.5563 -1.2435 -0.9358 0.426 -1.877 1.152 0.2332 -1.1414 -1.5916 0.6176 -0.4715 1.9739 -1.4739 3.4601 3.4345 -0.2403 -0.3539 0.4237 -0.1731 -1.2692 -0.754 0.2676 1.068 -2.7297 -2.2746 1.9957 1.5605 -0.9494 -1.781 -2.5475 0.2997 3.8113 4.1293 -1.9162 3.0589 2.7609 4.4342 1.308 0.1546 -2.0278 0.0852 -1.5969 -0.5525 0.6382 -0.2996 0.9677 0.0484 -0.3907 0.5288 -0.1907 0.124 0.1731 0.1245 0.1257 0.2371 0.099 0.0753 0.1018 -0.591 -0.5881 -1.3439 0.3484 0.3741 0.9755 0.6518 -0.1251 1.6109 -1.2769 0.0669 0.8128 -0.884 -0.5124 1.1876 0.5672 -0.8341 0.764 0.3475 0.4358 -1.0919 -0.8604 -2.3616 -0.859 -1.397 1.5733 0.9477 -0.6059 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0010D18C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.0812 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.764 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18342447180639937322 10906281 52 18265354891991739555 1100329 8 18263926707775781643 11578080 2 12966034241924814465 12166972 35 18341333374279903121 12236239 1 17458062646946570866 12516196 113 18334293171441531202 13140716 1 18268149945070462315 13402501 40 18272087188788093890 140371 6 18339655481350274019 14117953 113 18412827967114498151 14955137 171 18341050817187536049 15849732 13 18342454863249772167 15927050 60 17621040189146944580 167882 2 18044382857292152813 17492 89 17975416029658922803 18336668 15 18113621183478691237 19611394 137 18188784966510996187 20642791 13 18270125604568145753 20642791 178 18335997419039697853 21033648 29 17917134070823569842 21267235 1 18409171030285319211 21360443 120 17754748452706643100 22224240 67 17703505571085090719 2297311 6 18410579461688531670 23402539 116 18410569582815637383 23557571 272 18340772546039903382 23559900 14 18411411843593747441 24941158 1 13457375480893312532 25019877 29 17561362889926610022 3004659 81 17967813868661579732 335352 9 18408602557362735989 3383291 50 18260550069413707027 350125 39 18343864424836220328 59755656 215 18343024346445069214 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 509.33 16.14 3.35 0.97 6.79 2.95 -0.23 -7.43 4.11 -0.25 -1.36 0.6 -0.01 0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1059.559 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 15 35 41 5 25 40 20 39 18 36 42 9 47 28 30 46 17 4 11 43 13 45 24 19 32 31 34 14 7 3 2 12 33 37 10 27 21 16 8 23 29 6 38 44 26 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.08 11 0.18 12 0.18 13 -0.18 14 -0.14 16 -0.09 17 0.1 18 0.81 19 0.5 2 -0.38 20 0.28 22 0.71 23 0.05 24 -0.15 25 -0.15 26 -0.01 3 -0.43 37 0.37 4 -0.57 40 0.37 44 0.15 45 0.15 46 0.15 5 -0.28 6 -0.57 7 -0.49 8 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 13 14 16 17 rings 5 5 23 24 25 26 rings 6 9 10 11 12 13 14 rings 26 1 1 0 0 0 0 0 1 11