61117184 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 16 9 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 16 17 18 19 19 20 8 9 17 10 6 7 10 18 32 33 8 21 22 9 11 23 24 13 12 14 25 16 17 15 26 15 27 28 18 29 19 20 20 30 31 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 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 2.8987 -1.0672 -0.2474 0.6301 -5.1178 0.344 2.0094 1.1779 3.0791 -0.3862 2.3247 -1.7622 4.4039 3.6442 4.685 -2.7839 -2.0413 -4.0848 -3.3422 -4.364 -0.7061 0.4844 1.1079 0.8321 1.5492 5.2381 3.8518 5.7115 -2.5656 -3.559 -5.3735 -6.0613 -4.9166 2.5178 -1.0243 -1.2973 0.2912 0.6226 1.6147 -0.1451 2.7107 0.7516 -0.4923 -1.5101 -0.3496 0.2753 -1.9688 -1.0756 0.0646 -0.6261 0.2026 -0.4882 -0.074 1.8727 1.5505 2.6829 3.693 -2.2629 0.9563 -3.028 -1.4278 0.2835 -0.7033 0.0299 0.7218 0.8223 0.3268 1.9757 -1.6289 -0.1217 -1.4269 0.4598 -0.116 -0.172 0.0996 -0.7084 -0.2729 -0.1933 0.1308 -0.2446 -0.0459 -1.0476 1.1451 -0.5636 1.6293 0.7749 0.2927 1.5465 -1.2648 0.1644 -0.3854 0.2905 -0.3666 -0.02 -2.0907 2.6714 1.1642 -1.0766 -2.3977 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03A4930000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.5138 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.463 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 17489586779581712415 10369192 42 16955082459182231796 11471102 20 18411980273925301788 11640471 11 17488754508918567184 11796584 16 17023181587921210866 12236239 1 17346878948782266199 12403259 415 17894630362232736573 124424 183 18333733507312008685 12507560 40 18115028622955149173 12553582 1 18342176640333541574 12670546 56 17489864938458743776 12788726 201 18189331273914135240 13134695 92 18342177773482565416 13140716 1 18198056087874947738 13583140 156 18336830896013503879 13675066 3 18113902688466879179 14115302 16 17530974578904709318 14178342 30 17697015296096396656 14386348 63 18113623378259414786 14573314 32 17821728304108863167 14790565 3 17833554870585596556 15219456 202 18187648062907918249 15375358 24 18259703410820290850 15653759 3 17749110023496635505 16945 1 18341620347246989564 17349148 13 17131836481922933855 17357779 13 18336823104747682876 17804303 29 17095249141787493099 1813 80 17987535723109084518 18222031 100 18059573551644329286 18785283 64 17971199363790370324 19049666 15 18040992904203339857 192875 21 17704352178011148401 200 152 18060697278086521905 20645477 70 18411979174192108574 20832881 197 18115303354500961162 21033648 29 17894622669756736741 21065201 7 17022901276542598123 21267235 1 18342464699463475006 221357 26 18336533937975259677 23175994 123 18335146353619971772 23184049 59 18201443575266838822 23402539 116 18130505245770009753 23526113 38 18188200983986109410 23559900 14 17676489428176759862 26918003 58 18113899343072666042 2838139 119 18199467667822601969 34934 24 18342166813384791854 351380 180 18409443683372836549 4409770 3 15465831934858830734 474 4 18127686239680055904 495365 180 18336532897964848146 5161694 15 17967814959314111265 57724786 102 18335713766435589709 59755656 215 17312821589835992891 602551 16 16588310535193326730 6034566 193 17617095154538713488 633830 44 18113604704021095861 77492 1 17418380211347981363 9709674 26 18042972154066868811 9981440 41 17050459646334808344 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 392.34 9.41 2.11 1.29 3.27 1.24 -0.22 -1.01 0.4 -2.77 0.05 1.6 -0.29 0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 842.655 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 218.7 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 19 11 8 15 13 6 18 4 12 9 5 17 14 16 2 10 20 7 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.33 10 0.54 11 -0.15 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.19 18 0.1 19 -0.15 2 -0.19 20 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.4 33 0.4 4 -0.48 5 -0.9 6 0.3 7 0.12 8 0.23 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 5 cation 1 5 donor 6 1 4 6 7 8 9 rings 6 12 16 17 18 19 20 rings 6 7 9 11 13 14 15 rings 20 0 0 0 0 0 0 0 1 1