36690633 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 16 8 8 8 8 8 8 7 7 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 3 4 5 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 15 15 15 16 16 16 18 19 19 19 20 20 22 22 23 23 24 24 25 25 26 10 11 14 17 38 17 18 21 43 21 10 12 14 13 18 36 13 27 12 15 16 17 28 14 29 30 31 32 33 34 35 19 20 21 37 22 23 24 39 25 40 26 41 26 42 44 1 1 2 1 1 2 2 1 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 2 1 1 1 2 1 2 1 1 1 1 10 1 13 8 27 2 1 12 8 11 17 28 1 1 13 9 10 14 29 1 1 19 18 21 20 37 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 -2.6581 -2.0194 -4.259 -6.2107 1.4582 3.928 2.2361 -2.6791 0.4535 -1.7548 -4.292 -4.0843 -0.7724 -1.8596 -5.3851 -4.5774 -4.9894 1.4813 2.6621 3.9199 2.8822 4.7611 4.2321 5.9146 5.3855 6.2267 -1.4593 -4.281 -0.5633 -5.4827 -5.1848 -6.3591 -4.5811 -5.5629 -3.8397 0.5746 2.4379 -4.8279 4.5331 3.5837 6.5678 5.6283 4.0789 7.1243 -0.1663 2.4382 -0.3637 0.1058 -0.5289 -2.2782 -2.9204 0.381 0.4733 -0.2507 -0.3095 0.4929 0.8906 1.4311 0.3082 -1.8017 0.0673 -0.2122 -0.5344 0.1618 -2.0267 -0.481 1.4436 0.1579 2.0825 1.4395 -1.2556 1.5618 1.5765 -0.219 1.3637 0.2581 -2.3547 -1.9525 -2.2719 0.6927 -0.1551 -0.6441 -1.4725 1.956 -0.341 3.0808 -3.2404 1.9374 -2.1605 1.325 2.2189 1.1387 -1.4366 1.7051 0.3417 0.3743 0.4001 -0.5723 -1.2796 0.0242 -0.2762 0.6733 -2.1537 -1.0567 1.1616 -0.2486 0.6654 0.1689 0.8731 -0.7392 0.6219 -1.1943 0.1667 -0.7413 -0.2546 -0.1377 -1.1052 -3.11 -2.3714 -1.6543 -2.0038 -0.6022 -0.3969 1.3858 1.6726 2.9672 -1.1202 1.3277 -1.9043 0.5188 1.8211 -1.0964 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 022FDAC900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.5612 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.332 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18334291002810172196 10366900 7 18131344224175351387 10670039 82 17131834270062521812 10835480 77 17676199157001681821 12236239 1 17988926694842809325 12553582 1 18131343094741162769 12596602 18 18130795589733088611 12616971 3 18273207578557681886 12730499 353 18186525406387030658 12788726 201 17988921137576933241 13533116 47 18261673671037837394 13631057 29 18193832880455530343 14251758 9 11024112053279405336 14341114 328 18202002118378196627 14528608 73 18410006659169862852 146900 427 18412263956451886416 14840074 17 18272089413591742093 15183329 4 13254810026998362030 15375358 24 16153425030544251388 15537594 2 18272371970646788915 15575132 122 18272932700324236293 18222031 100 17131252649912573693 19377110 9 18342168952009493520 19489759 90 14056998338719806709 21267235 1 17203044201329089759 23522609 53 17274004464934554880 23559900 14 18058720433178371553 312423 11 18268145371157099842 32027 91 16589975028326217346 34797466 226 17023198140687856236 4325135 7 16515691069212400922 4340502 62 18187086165880874090 474 4 18261113023893787636 5104073 3 17749664069809091136 5283173 99 16443335430198266725 542803 24 18060700597732368492 7495541 125 15626220230612942100 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 493.74 15.89 2.02 1.79 3.33 0.55 0.16 -2.16 1.96 2 -0.76 -1.98 0.29 -1.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1040.299 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 19 26 13 44 15 43 3 42 28 8 45 34 35 25 4 38 49 16 20 33 24 36 39 18 40 21 30 41 47 6 46 9 48 10 32 11 27 23 2 37 14 22 7 5 29 31 17 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.45 10 0.44 11 0.23 12 0.36 13 0.28 14 0.58 17 0.66 18 0.57 19 0.27 2 -0.57 20 -0.14 21 0.66 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.65 36 0.37 38 0.5 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.5 44 0.15 5 -0.57 6 -0.65 7 -0.57 8 -0.59 9 -0.65 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 19 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 11 15 16 hydrophobe 3 3 4 17 anion 3 6 7 21 anion 6 20 22 23 24 25 26 rings 7 1 8 10 11 12 13 14 rings 26 4 4 0 0 0 0 0 1 4