9933082 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 8 8 8 8 8 8 7 7 7 7 6 6 6 6 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 1 1 1 1 1 1 31 11 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 15 15 15 16 16 19 19 20 21 21 21 22 22 22 23 24 25 25 26 26 27 27 28 29 29 29 30 30 30 31 31 32 32 17 18 23 53 24 54 31 59 32 60 13 21 35 14 22 36 25 29 47 26 30 48 12 13 17 14 18 19 20 16 17 23 18 24 20 33 34 25 37 38 26 39 40 27 28 41 42 43 44 28 45 46 31 49 50 32 51 52 55 56 57 58 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 2.6714 -2.6717 2.7575 -2.7582 9.3293 -9.3289 2.8079 -2.8079 5.7404 -5.7402 0.6983 -0.6982 1.3966 -1.3963 0.6981 -0.6984 1.4474 -1.4475 0.6969 -0.6964 3.5079 -3.5077 1.3962 -1.3967 5.0092 -5.009 0.6964 -0.697 7.1779 -7.1777 7.9347 -7.9343 1.1819 -1.1814 3.3356 -3.3355 3.2414 3.262 -3.2398 -3.2631 5.2681 5.2854 -5.2666 -5.2865 1.222 -1.2321 5.4758 -5.4743 7.4842 7.4687 -7.485 -7.4706 3.0333 -3.1528 7.7225 7.6826 -7.6799 -7.7159 9.5159 -9.7877 1.7825 1.782 4.3326 4.3322 -3.8621 -3.8626 -0.8013 -0.8013 -3.0497 -3.0499 0.4968 0.4966 -0.7167 -0.7169 3.0429 3.0428 1.7699 1.7697 -1.9238 -1.9238 -2.0463 -2.0464 4.2565 4.2563 -1.7892 -1.7894 5.4634 5.4632 -2.8174 -2.8177 -4.1361 -4.1364 -2.8949 -2.8949 0.0625 0.0625 -2.6424 -2.6227 -2.643 -2.6225 -1.2196 -1.1744 -1.2202 -1.1743 6.4149 6.4093 -3.6211 -3.6216 -2.2374 -2.2291 -2.2377 -2.231 5.2651 3.4476 -4.7223 -4.7435 -4.7306 -4.7243 -3.375 -4.72 0.0118 -0.0134 0.0161 -0.0141 -0.0309 0.0368 0.0117 -0.0142 0.0223 -0.0213 0.0012 -0.0048 0.0038 -0.0085 0.0033 -0.0032 0.0055 -0.0072 0.0001 -0.0061 0.0156 -0.0176 0.0078 -0.0057 -0.0092 0.0096 0.0053 -0.0015 0.0096 -0.0064 -0.0013 0.0052 0.0033 -0.0103 0.0176 -0.0215 -0.8665 0.9165 0.8638 -0.9191 -0.9111 0.857 0.912 -0.856 0.0088 -0.0038 -0.7797 0.7802 0.8891 -0.87 -0.8856 0.8736 0.0182 -0.0196 0.8985 -0.8771 0.8893 -0.8927 -0.8515 0.043 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0097911A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.2072 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 96.472 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18410856559640257287 1100329 8 18337955571971049457 11672396 167 18269268123614031727 13140716 1 18411700941631376449 13248334 5 18050286161043882336 13692115 27 18187635891044636358 13785724 45 18410853300055271203 138480 1 14880032922783928580 13911987 19 17540804002193497308 14114211 68 17753623638829875381 15483637 11 18409444818173299645 15773216 30 18119533377960338868 15876981 60 18190469268575036124 16087824 20 18122624947656777029 16992752 21 18338242570618555526 19301679 30 18410001140369184738 20771845 65 18271809063827865267 21133410 32 16082523070372128314 21927370 108 18410866434223985827 22311459 1 18122624955180464524 22899556 105 18337968856647177614 23523766 6 18334859454094467390 25242607 90 18341886415739394202 255183 451 18342464776066264687 44280117 145 18266742377800338198 6700243 42 17843151154742647838 70251023 43 18408603686316707739 77188 2 18410856594079019613 9981440 41 17255689594871289320 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 603.41 18.56 9.53 0.59 0.01 10.28 0 -51.52 0.03 0 0.01 0 0.01 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1284.824 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 333.4 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 12 22 14 13 15 20 21 3 19 23 9 10 7 6 8 5 18 17 16 4 11 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.57 10 -0.9 11 0.09 12 0.09 13 0.1 14 0.1 15 0.09 16 0.09 17 0.4 18 0.4 19 -0.15 2 -0.57 20 -0.15 21 0.37 22 0.37 23 0.08 24 0.08 25 0.27 26 0.27 27 -0.15 28 -0.15 29 0.27 3 -0.53 30 0.27 31 0.28 32 0.28 33 0.15 34 0.15 35 0.4 36 0.4 4 -0.53 45 0.15 46 0.15 47 0.36 48 0.36 5 -0.68 53 0.45 54 0.45 59 0.4 6 -0.68 60 0.4 7 -0.87 8 -0.87 9 -0.9 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 19 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 6 11 12 13 14 19 20 rings 6 11 12 15 16 17 18 rings 6 15 16 23 24 27 28 rings 32 0 0 0 0 0 0 1 1 90