442405 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 8 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 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 14 14 15 15 15 16 16 16 13 3 4 5 9 7 11 17 8 18 19 6 12 10 20 21 13 22 23 10 14 24 25 26 27 28 29 30 31 13 32 15 16 33 34 35 36 37 38 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 4 9 2 1 3 2 7 11 17 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 4.3279 0.3887 1.4953 -0.9846 0.7812 -0.3249 2.8919 -2.0789 0.2716 -1.6645 1.2625 2.0583 3.1807 -3.3621 -3.7917 -4.4515 1.5068 -1.2657 -0.8754 -0.04 -0.4524 3.6482 3.0229 1.2256 -0.4405 -0.07 -2.3967 -1.5974 2.0653 1.2493 0.325 2.3167 -3.7603 -4.8228 -3.1954 -4.991 -5.1695 -4.1076 -0.9296 0.4205 1.3577 0.7285 -1.028 -2.009 0.9844 -0.2448 0.5994 -1.6651 2.8566 -1.4378 -0.4946 0.1369 1.5468 -0.8219 1.2044 1.7494 0.705 -3.0257 -2.0212 1.5122 1.2809 0.4303 -0.0987 1.6072 -2.3804 -1.8213 3.4393 3.1141 3.1937 -2.4655 2.1451 1.5594 2.0365 -1.1543 -0.3224 -1.7012 -0.0728 -0.1602 0.4339 0.5061 0.1558 0.4879 -0.0874 0.1245 -1.6948 -0.1607 0.2089 0.2232 0.0197 0.0389 0.3195 -0.3424 1.5242 0.2305 1.5991 0.1892 1.579 0.5065 -1.1337 -2.2046 -2.145 -1.953 0.2316 -1.2438 0.6751 -0.8543 0.6591 0.4558 -0.5965 0.6918 1.0948 0.5502 -1.0035 -0.8926 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006C02500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 40.4105 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.315 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 17821730537317582335 10608611 8 18338514261089540249 10967382 1 18410573993825807866 10980938 120 18409165493697830794 11132069 177 18411694379321833034 11471102 20 18410006662937179310 11680986 33 18264773353214172090 11806522 49 18409445908081577695 12403259 226 18409442622568824229 12491281 212 18337679705835784691 12507560 14 18272368663590510316 12716301 132 17316164031299523316 13132413 78 18341051796366401725 13140716 1 18337107994038407410 13380535 76 18410574015353872531 13571099 22 18342459278597341442 13922767 16 18410291393699618857 14115302 16 18187094978431079094 14144814 61 18411419509899198689 14251717 144 18409163311880934991 14648413 74 18193277618424406032 14911166 2 18409731759392586214 14993402 34 18409449167613550254 15042514 8 15742191923590493515 15196674 1 18411418410086896960 15375462 189 18114460046436399538 15375462 478 17775282738080930712 15442244 35 18412262839317283953 15501101 241 18186801361534213420 15536298 74 18343299309828657730 15775835 57 18410299090539463113 16945 1 18409721880899051722 17802600 8 18409443696268131949 17804303 29 18335707147536831119 18186145 218 18413107251800448293 18511873 20 18342739619586608930 200 152 18202274823775337919 20233049 118 18334014952055325164 20511035 2 18118696649400857678 20671657 1 18337397165665551717 21267235 1 18411990160518433195 21501502 16 18266175226397580286 21524375 3 18407760348271861439 22094290 62 18410856598352738489 221490 88 18265057018698407443 22854114 111 18409731798310828089 22892500 29 18410564115543796405 2334 1 17977667833207775858 23402539 116 18201712908212787158 23402655 69 18341325631007366421 23419403 2 16398793282159732714 23463225 33 18336546027843577498 23557571 272 16774078445534914953 23559900 14 18270676588405122424 25 1 18261955154678159835 2748010 2 18048884283776223906 3071541 12 18266742561666039824 3286 77 18409444821322788389 335352 9 18339080380480679015 5104073 3 18411982468252638361 53655031 270 18339925905001618400 53812653 166 18409446972927278290 69090 78 18271522087198618463 7364860 26 18270118053651876440 74978 22 18339645658311694715 7832392 63 18412541020059515715 9709674 26 18267305511382097227 9981440 41 17474660032718999296 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 323.4 6.62 2.26 0.86 2.9 0.74 0.29 -0.4 0.04 -0.5 -0.3 0.01 0.11 -0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 669.544 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 185.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.57 10 0.14 12 -0.14 13 0.49 14 -0.28 15 0.14 16 0.14 2 0.14 32 0.15 4 0.14 5 -0.28 6 0.14 7 0.06 8 -0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 3 14 15 16 hydrophobe 6 2 3 5 7 12 13 rings 6 2 4 5 6 8 10 rings 16 2 2 0 0 0 0 0 1 5