1016023 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 17 9 9 9 8 8 8 8 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 2 3 4 5 5 6 7 7 8 9 9 9 10 11 11 11 12 14 14 15 15 16 17 17 18 18 20 20 21 21 22 22 23 24 24 25 25 27 27 28 28 30 30 31 31 32 26 19 19 19 16 18 13 29 44 29 10 13 14 12 12 13 15 19 17 20 16 33 21 22 34 23 24 25 35 23 36 26 29 37 27 28 26 38 30 39 31 40 32 41 32 42 43 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 11 12 13 15 33 16 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 5.3749 0.0982 2.0764 1.8747 -2.4951 -0.3039 1.3821 2.9202 1.819 2.2964 0.0187 1.2603 0.4222 2.6449 -1.2268 -2.445 2.1751 -3.7316 1.3288 3.9568 -3.5515 3.0066 -4.4206 -4.041 4.7882 4.3132 -5.2858 -3.0985 2.4673 -5.5851 -3.3978 -4.6412 -1.4404 1.1798 4.3478 -3.7488 -5.4229 5.8033 -6.0427 -2.1212 -6.5531 -2.6635 -4.8743 1.0246 -3.7287 5.0607 5.1398 4.7578 0.706 -0.046 -4.1728 -4.5636 0.9647 2.2443 2.3034 3.0361 0.8997 -0.1421 2.7714 1.9778 -1.4149 0.2914 4.5003 0.0026 2.4348 -2.5284 1.3179 -1.0784 -1.111 -2.3764 -1.6123 -1.8898 -3.8309 -2.9438 -3.2213 -3.7482 3.8241 -1.5587 0.9775 3.4236 1.2826 -0.9758 -1.0118 -1.518 -3.3545 -3.8478 -4.7848 -5.0497 0.6037 -0.4883 0.4232 -1.7142 -0.0713 0.4639 0.3476 -1.2796 0.0797 -0.195 0.012 -0.2361 0.2251 0.1986 0.046 0.3027 -0.1449 0.3107 -0.5043 0.6635 0.9016 -0.0249 0.9137 0.0132 0.7834 0.4392 0.3614 -0.6264 -0.397 0.0729 -0.915 -0.5653 -0.0771 -0.556 0.9444 1.2904 1.3168 1.1482 0.8595 -0.9219 0.3451 -1.413 -0.7902 0.0913 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000F80D700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.6095 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.842 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319688 45 18193552268840313152 10622 236 17770766103982919207 11014199 57 18411139104248148755 11069576 57 18051116292744652191 11135926 11 17977660137312489205 11136131 41 17902778993019089394 11756154 67 18195534696684689991 11963148 33 18192147093292492690 12107183 9 18341060640574275497 1361 2 18193274315916308880 138480 1 18410292540308096367 13911987 19 17180817771168767069 144659 178 18409173199069931854 14790565 3 17401207171563344005 15250474 111 18269838782425742771 15320467 1 18339360885064819155 15361156 5 18045521732986013610 15400415 2 16825304413348388392 17492 89 18338516447544496075 18608769 82 18268708300195601050 19301676 85 18121209884612881103 19319366 153 17620469546948930685 20028762 73 17982453994845135316 21133410 52 18125145281515128686 21796203 349 17975455448483306546 229767 44 17982178812174978673 23559900 14 18339349847383282521 325973 47 18122343755319791451 3882209 13 17978186601223916263 4409770 3 17756700837011209989 463206 1 18335709282146432307 5080951 261 17102263794382469746 5265222 85 17042343640357159630 5309563 4 18410008814916553458 56633871 153 18340213973312323865 613672 6 18266436759741097319 7097593 13 18412267207684171853 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 605.15 11.28 8.08 0.91 3.01 4.84 0.12 -14.02 -2.09 -2.83 2.36 -0.08 0.11 -1.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1345.151 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 324.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 28 33 32 7 15 8 22 18 26 29 24 14 6 34 3 16 30 23 4 17 10 5 27 31 25 2 9 19 13 21 20 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.18 10 -0.51 11 0.03 12 0.37 13 0.62 14 0.12 15 -0.11 16 0.09 17 -0.15 18 0.09 19 1.08 2 -0.34 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 0.05 25 -0.15 26 0.18 27 -0.15 28 -0.15 29 0.63 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.5 5 -0.28 6 -0.57 7 -0.65 8 -0.57 9 -0.11 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 29 anion 5 5 16 18 21 23 rings 5 9 10 11 12 13 rings 6 14 17 20 22 25 26 rings 6 24 27 28 30 31 32 rings 32 0 0 0 1 1 0 0 1 1