5370623 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 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 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 2 3 4 5 12 13 6 7 10 14 15 16 17 8 18 9 19 11 20 11 21 22 23 24 25 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 3 4 10 14 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 -1.1435 -1.8128 0.3332 -1.7837 -2.2179 1.0899 0.9158 2.4811 2.3072 -3.2592 3.0897 -1.1433 -2.6962 -1.1962 -1.3461 -2.7273 -2.902 0.627 0.3174 3.0906 2.7813 -3.844 -3.5822 -3.4996 4.173 0.1637 -0.8636 0.1029 1.1448 -2.1054 0.7907 -0.6399 0.7338 -0.6969 1.38 -0.01 -1.1546 -0.4355 1.8507 -2.6132 -2.8147 -1.8574 1.3726 -1.1777 1.2684 -1.2756 0.6068 1.4092 2.3443 -0.0543 0.1296 1.0131 0.0417 -0.5368 0.23 0.9715 -0.9677 0.8886 -1.0504 -0.5974 -0.1222 1.8323 1.5003 -1.1233 -0.1948 0.8904 -0.5883 1.7637 -1.6979 1.6114 -1.8377 -0.0941 -1.643 -0.1395 -0.1866 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051F2FF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 26.4091 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12138202 97 18408597046339225543 124424 183 18342452587428716842 12500047 106 18334008359285833022 12716758 59 18335141942773032747 12932741 1 18272374169727988788 12932764 1 18335431174560932866 13538477 17 16732991933361256985 15219456 202 18272651276670289864 15775835 57 16588313756329309604 15852999 172 18340478963714156159 16945 1 18271536277680542792 17844478 74 18271535315317789706 18186145 218 18197494026668981429 18380122 1 18055352693423335882 18534176 82 18410294709340511933 20201158 50 18131070385676710678 20279233 1 18272088292557557642 20715346 28 18202280350934076128 21930827 45 18335417946156554585 23402539 116 18264752308096260237 23402655 69 17488451988966551125 23557571 272 18336274543082324628 23559900 14 18339362951724219238 25 1 17984705515454245557 2748010 2 18060138786230019700 276578 36 17750798731786632673 29004967 10 17846509123045572746 3248919 1 17989490705869216240 5084963 1 18270688691533181274 6333449 129 18409446986239363485 77492 1 16515404079434281265 8030462 33 17167860910796679402 81228 2 18188493592145571579 88987 49 18186518817100037988 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 226.37 4.84 1.57 1.12 0.04 0.5 -0.02 -0.59 0.4 -1.48 -0.01 0.25 0.02 1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 458.895 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 129.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 7 5 3 2 6 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.17 10 0.14 11 -0.15 14 0.15 18 0.15 19 0.15 2 0.14 20 0.15 21 0.15 25 0.15 3 0.03 4 -0.29 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 10 hydrophobe 1 5 hydrophobe 6 3 6 7 8 9 11 rings 11 0 0 0 1 1 0 0 1 1