155608 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 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 2 3 4 5 9 6 10 11 12 7 13 8 14 11 15 12 16 10 21 22 23 24 17 25 18 26 19 27 20 28 19 29 20 30 31 32 2 1 1 1 1 2 1 2 1 1 2 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 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 0.0001 1.1266 -1.1266 0.0002 2.3907 -2.3907 2.4544 -2.4544 0.6717 -0.6721 1.2647 -1.2643 3.5874 -3.5874 3.7117 -3.7119 4.8239 -4.824 4.8858 -4.886 1.3151 -1.3157 1.3231 -1.3226 3.5703 -3.5702 3.7901 -3.7905 5.7397 -5.7398 5.8502 -5.8504 -0.2544 -1.0388 -1.0386 1.1351 -0.443 -0.4427 0.9819 0.9822 -2.4265 -2.4263 1.7539 1.754 -1.1845 -1.1844 1.6049 1.6049 -0.5395 -0.5395 0.8506 0.8505 -3.2905 -3.2903 2.8415 2.8416 -2.2718 -2.2717 2.6904 2.6903 -1.1234 -1.1237 1.3505 1.3503 0 -0.0001 0.0001 -0.0001 -0.0002 0.0001 -0.0002 0.0003 0.0001 0.0003 -0.0003 0.0001 -0.0001 -0.0003 -0.0001 0.0005 0.0002 -0.0004 0.0001 0 0.0002 0.0005 -0.0004 0.0001 0 -0.0006 -0.0002 0.0007 0.0004 -0.0008 0.0003 -0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00025FD800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.6241 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.647 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18411973663728202415 10411042 1 17546165199262831915 10967382 1 18410575063241035430 11471102 20 18410853252541397493 11578080 2 13684649769503045784 12011746 2 18409730655548762716 12107183 9 17689997838624376280 12403259 415 18410567392382595628 12403814 3 17676200286398485613 12592029 89 18335138648702162594 13140716 1 18266177420883399107 13583140 156 16733253634134437545 138480 1 17690280413171489763 13862211 1 18410568491888675814 14787075 74 18343017826341166097 14790565 3 18410863156710179844 15042514 8 18193279817632771419 15099037 51 18411420609437271598 15196674 1 18410855460128207269 15536298 74 18342458131883277908 1601671 61 18410012100392318628 16945 1 18410575084663286790 1813 80 17022902354716773556 19591789 44 18410855464423473379 200 152 18131628989534691393 20028762 73 18058166301294599487 20510252 161 18272090482869891040 21267235 1 18410864256221450339 21279426 13 18267305330924340806 21421861 104 17753327569706922795 23227448 37 18342455997147680990 23366157 5 17898297104082602098 23402539 116 18343576365099437175 23559900 14 18343303644131375254 2748010 2 18410296929701369415 3004659 81 18334300830328393942 335352 9 18410575041782023646 350125 39 18410294704972178668 3680242 22 18264208015438386586 4214541 1 18410856542671339201 474 4 17241333624235584292 474229 33 18410855468871311071 495365 180 17274531135841804824 4990 188 18060426793804560532 5104073 3 18410575084668380617 59755656 215 18338237059394208383 6138700 20 18265900164340416134 69090 78 18412823607601496078 7364860 26 18197499523747143855 9709674 26 18413113878908943774 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 411.59 9.5 2.3 0.62 0 0.55 0 -1.84 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 973.91 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 192 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 26 10 -0.18 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.03 20 -0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.03 30 0.15 31 0.15 32 0.15 9 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 5 1 2 3 9 10 rings 6 1 2 4 5 7 11 rings 6 1 3 4 6 8 12 rings 6 5 7 13 15 17 19 rings 6 6 8 14 16 18 20 rings 20 0 0 0 0 0 0 0 1 1