69221750 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 8 7 7 7 6 6 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 1 2 2 2 3 3 4 4 5 5 5 7 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 21 21 22 22 23 23 24 24 25 26 26 26 18 26 6 7 29 6 10 8 10 6 8 11 9 27 28 13 14 15 12 16 30 21 22 17 31 18 32 19 33 17 34 35 20 20 36 37 23 38 24 39 25 40 25 41 42 43 44 45 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 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 39 40 41 42 43 44 45 4.1619 0.1897 -0.5176 -2.6289 -1.9441 -0.7848 1.4022 -2.8642 2.4756 -1.4686 -2.2005 -1.2238 -4.0365 2.8247 3.123 -3.3802 -4.299 3.8209 4.1193 4.4682 -1.7493 -0.4613 -1.5124 -0.2242 -0.7498 3.4596 1.7392 1.2653 0.2145 -1.5185 -4.772 2.2948 2.8601 -3.5838 -5.2226 4.6234 5.2452 -2.3389 -0.0447 -1.9194 0.3684 -0.5649 3.8569 3.6444 2.3906 1.0753 -2.0738 0.1017 0.4656 -1.7676 -1.2177 -1.5867 -0.8582 -1.4831 0.8735 -3.1497 2.2922 -1.3712 -0.2369 -2.6335 -3.6347 -2.7443 -0.1408 -2.5374 -1.291 3.09 2.869 4.4647 4.2435 5.0414 2.2096 -2.294 -0.6385 -3.0287 -3.8796 -0.6953 0.6259 -3.6101 -4.7012 -3.1146 -3.4329 -1.2226 2.6699 2.2759 5.0859 4.6931 6.1116 3.0912 2.3537 2.1591 -1.2037 1.2702 0.7196 -0.3835 0.1599 0.6998 1.8428 -0.3868 0.7949 0.1694 0.1509 0.1688 -0.9366 0.2747 0.3439 -0.405 -0.9493 -0.6967 -0.6276 -1.1479 -0.8475 1.1844 -0.8484 1.1837 0.1672 -0.6974 2.6115 2.3779 0.9323 0.575 -1.3689 0.6635 0.7416 -0.4116 -1.3847 -0.9789 -1.9044 -1.6588 1.995 -1.6409 1.9751 0.1665 -1.2111 0.3726 -0.9314 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04203D7600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.331 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.769 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10940486 97 18048882888666616742 11045515 52 18410013277487527935 12173636 292 17979058397816185887 12553582 1 18410566314846763155 12788726 201 18263638477079252307 13402501 40 17762334013364586312 13690498 29 18126593174904037646 138480 1 15457339229699092121 13965767 371 16533386274505832200 14790565 3 18196092141059957761 14955137 171 18337410313346435091 15210252 30 17969499497059281092 15297060 5 17264399947540228872 15420108 30 17326594922308686914 15475509 8 18273498958103841999 15664445 248 18195238056077606874 19930381 70 18122627429303004300 20642791 105 17831274139538694649 20775438 99 17838007720635993261 21033650 10 18191889837773046222 2132832 1 18043226017026121618 22907989 373 18268139873208590813 23557571 272 18200010886020266170 23559900 14 17689992762426991669 24771750 20 17468199285609307605 3298306 158 17113260499075546916 340366 18 17472704628762102926 397830 11 14383527320725100361 4353968 344 18341061787620414908 463206 1 18120944059795052318 474 4 16968012238634672689 532947 4 17690841585071221409 5895379 119 18264764356033406882 6669772 16 17116918565776140261 7164475 11 18410570644105095550 9981440 41 17402318279560472537 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 514.26 7.83 6.77 1.27 5.99 7.9 0.21 -6.94 -3.8 -5.1 0.02 0.46 0.06 -0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1139.664 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 16 34 30 40 24 6 10 17 37 5 7 35 14 21 32 38 13 8 12 26 28 29 9 3 36 31 15 39 33 20 1 4 25 19 18 22 27 11 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.36 10 0.62 11 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.87 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 29 0.4 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 6 0.41 7 0.51 8 0.31 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 donor 3 2 3 6 cation 3 3 4 10 cation 6 12 21 22 23 24 25 rings 6 3 4 5 6 8 10 rings 6 5 8 11 13 16 17 rings 6 9 14 15 18 19 20 rings 26 0 0 0 0 0 0 0 1 3