9485713 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 45 46 16 9 8 8 8 7 7 7 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 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 22 23 23 24 24 25 25 26 27 27 27 10 12 22 11 19 27 28 9 11 12 12 18 28 45 46 15 29 30 11 13 14 31 16 17 32 33 34 20 35 21 36 22 23 20 21 37 38 24 25 39 26 40 26 41 42 28 43 44 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 10 1 11 13 31 14 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 45 46 2.3437 5.0184 -0.5334 -5.7577 -8.3576 1.8143 4.1356 -8.8193 1.9964 0.6879 0.5477 2.8852 -0.3509 -1.7736 2.046 -2.4153 -2.438 5.0324 -4.445 -3.7608 -3.7836 5.4561 5.4886 6.3462 6.3787 6.8074 -6.5625 -7.9869 1.1638 2.9241 -0.1872 2.8761 1.1213 2.1786 -1.8928 -1.9313 -4.2709 -4.272 5.1621 6.6797 6.7382 7.5004 -6.5454 -6.2297 -9.8056 -8.4861 -0.8849 0.3053 1.5997 0.1917 -0.3136 1.6088 1.0627 -0.5842 3.0389 -0.4286 1.0349 0.7562 -1.2588 -0.8771 3.7839 -0.8952 -0.5091 -0.008 -0.1614 -0.5347 -0.1486 -0.3624 -0.7029 -1.424 -1.7644 -2.1249 -0.0698 -0.3295 3.4193 3.2114 -2.3237 3.4321 3.6405 4.8564 -1.1841 -0.4898 -0.5463 0.1622 -0.4274 -1.7047 -2.3099 -2.9514 0.8026 -0.9669 -0.7759 -0.59 0.0824 -2.1823 0.4816 0.3553 0.8069 0.4487 0.3369 -1.4312 0.6511 0.1722 0.3844 0.3113 0.0683 0.1441 -0.6669 1.3709 -1.0138 0.1709 0.2853 1.4422 -0.9426 -1.1055 1.2862 -1.2686 1.123 -0.1544 -0.7934 -0.3633 1.2529 1.2072 -0.0855 -1.2884 -1.2357 -0.4949 2.2788 -1.975 2.4015 -1.8614 2.2854 -2.2633 1.9906 -0.2814 -1.456 -1.3318 -1.29 -2.39 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0090BD9100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.4023 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.529 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11887947757488044146 10050765 1 18194400228528886851 11135609 127 17313673775845485732 11181472 205 14852430040752575575 11638347 137 14333413329008027646 12107698 1 18411697678099647165 12166972 35 17989205958175224129 12236239 1 17418374718643933595 13782708 43 18042696172533171987 13914758 101 17989210318004443953 14068700 675 18202565055510546192 14170010 4 18343862229564340113 14251764 18 18260830371995479835 146900 427 10953455245724274764 15183329 4 18342744004737733619 15419008 47 17821721728904681173 15849732 13 17561079202972909415 1813 80 18343592832864159196 18222031 100 18272376369489833120 18335252 114 18411128161162284069 20567600 234 13901903415028953058 21267235 1 18412826854934310602 21521721 280 8574422128226607454 21781051 124 18040725791761317595 21792934 111 18411407407214531200 21792961 116 17968097469758001826 221357 26 18335699433765290925 22224240 67 9295283941607866453 23559900 14 18335982081310232769 23569943 247 17557723368858215086 23576562 1 18191876827503938207 249057 25 17632306700503334697 249057 3 18342453764318750191 3103668 31 18189611640468225469 335352 9 18412263947809359974 34797466 226 12247680491633271474 4325135 7 9655575227459563530 4625314 4 18337667621006069855 5283156 175 16774080666059705307 54076057 255 15647057087960507276 58902169 19 18201711899744838253 59682541 35 10375859797774232511 59755656 215 18260829272004180835 59755656 520 18187076287583239387 9663363 56 18411132525107337666 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 540.25 22.33 2.33 1.33 31.83 2.86 0.23 -10.72 4.48 -4.04 -0.03 -0.39 -0.21 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1155.013 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 303.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 18 15 16 13 9 7 5 12 3 6 19 8 11 17 4 10 2 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.24 10 0.12 11 0.62 12 0.65 13 -0.18 14 0.03 16 -0.15 17 -0.15 18 0.18 19 0.08 2 -0.19 20 -0.15 21 -0.15 22 0.19 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.34 28 0.57 3 -0.57 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 45 0.37 46 0.37 5 -0.57 6 -0.42 7 -0.63 8 -0.8 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 6 10 11 12 rings 6 14 16 17 19 20 21 rings 6 18 22 23 24 25 26 rings 28 0 0 0 1 1 0 0 1 2