6950723 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 8 8 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 4 6 7 8 5 12 13 9 10 14 15 16 17 18 19 20 21 22 23 11 24 25 26 27 28 1 2 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 5 4 9 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 26 27 28 -3.249 -2.6317 2.1337 1.1884 -0.2731 3.6084 1.9781 1.7266 -0.9618 -1.0914 -2.4281 1.6206 1.1915 -0.2897 3.7662 3.9381 4.2601 1.0356 2.1227 2.7512 0.7637 1.7415 2.4594 -0.9235 -0.4792 -1.3329 -0.5204 -2.0134 0.3857 -1.6763 -0.1715 1.0622 0.8761 0.2264 -1.0786 -0.9852 -0.259 2.1598 -0.5397 1.8687 1.4435 0.6517 0.8357 0.8147 -0.6512 -1.6112 -0.5017 -1.8577 -1.4902 -0.3557 -1.7842 -0.0496 -1.2187 2.3333 3.0273 2.1511 0.3248 -0.4374 0.0347 0.1307 -0.3527 -0.1114 1.2686 -1.2119 0.4289 -0.1526 0.0782 -0.4783 1.1606 -1.4254 -1.0083 0.7521 -0.1873 1.3607 2.1894 1.2619 -1.1699 -2.1099 -1.3864 1.5062 0.2805 0.9014 -0.5036 -0.7407 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006A0F4300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 35.9725 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.689 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18202557393240715178 11062470 55 18186239541199323748 12138202 97 18192420879659636253 12897270 3 18335140903543804384 12932764 1 18333166159032657321 14128692 85 18337957899410203125 14252887 29 18269853019730834219 15757776 16 18264197179051405270 15775835 57 18260831479395539099 16945 1 18340198605275883469 20201158 50 18343585126864479735 20645477 70 17763174044806944751 20711985 344 18192725448601501181 23402539 116 18334851736607772814 23552423 10 18187367691838029469 3248919 1 17917707976763633457 3312278 4 18186523219573346315 449060 23 18412270536115014830 8030462 33 17749400208724927842 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 214.64 5.03 1.67 0.95 0.25 0.47 0 -1.01 -0.08 0.76 0.1 -0.47 -0.31 -0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 402.097 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 135.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 4 1 -0.9 11 0.91 2 -0.9 9 -0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 3 1 2 11 anion 4 3 4 5 9 hydrophobe 4 3 6 7 8 hydrophobe 11 1 1 0 0 0 0 0 1 1