15671 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 17 16 16 16 9 9 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 6 7 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 23 23 23 22 8 9 12 16 10 11 14 21 18 23 24 24 24 15 26 15 17 27 34 35 18 25 17 19 20 28 29 21 30 22 31 22 24 32 33 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 15 12 13 18 25 3 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 3.4102 0.574 4.9247 -3.3481 -7.1596 -5.6955 -5.3453 0.7805 0.9935 5.5137 5.6029 -1.0677 -0.6193 4.5943 -1.3545 1.3561 0.678 -2.8499 2.6516 1.3564 3.3008 2.654 -5.1113 -5.8395 -1.0812 -1.5804 -0.9831 -3.4154 -3.099 3.1356 0.8581 -5.2357 -5.5428 4.7603 4.8202 -2.9491 2.4369 -0.7286 -0.0569 -1.1221 -0.6338 -2.31 2.6396 3.4192 0.579 -1.684 2.0358 0.138 -1.4751 1.3795 0.9202 -0.022 1.1001 0.6994 -1.2186 -0.4911 -1.4509 -0.1527 -1.0526 2.0676 1.6536 -0.5601 2.0311 0.6638 1.4556 -1.9806 -0.5358 0.852 -0.927 -2.4726 1.1501 -0.3176 -0.646 0.0132 -0.2947 -1.8446 -0.4986 -1.7378 0.662 -0.8882 0.2157 -0.0636 1.3879 -2.1457 1.2321 0.134 0.9227 1.3147 -0.3431 1.2069 -0.033 0.7403 0.4023 -0.5691 2.0411 -0.8687 2.0273 1.1979 2.2882 -0.9545 1.8055 1.4198 0.3572 -2.9985 -2.2423 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00003D3700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 34.922 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.826 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 17703499008770305575 10447042 23 18113618963259874850 10622 236 17463396227566630674 10693767 8 18410008823575534034 11069576 57 17532363171791549474 11315621 136 18266177430085561935 11796584 16 18059576841536302889 11961588 58 14851607712843800493 12236239 1 18343025471245926625 12592606 108 18201717389124836367 12633257 1 13973959926629588325 14251764 30 17988086573839270830 14576447 43 18409729547447382306 14767858 380 18261405455173425316 15183329 4 18261385621367964413 15188451 53 14835826444779470645 15342816 4 18340492166596409814 15475509 35 15984825879134963606 17134984 74 18260543476528013883 17492 54 17968105230510464290 1813 80 18342740693455209173 18222031 100 18412543201902753000 18769570 83 13118002218654115526 19784866 240 18273220807183599601 19784866 9 9655579612652677967 200 152 18334019349948966160 20028762 73 18131351907882965254 21033648 29 11098155404298662396 21637258 2 17918268736320579103 221357 26 18040427790129766037 23402539 116 18261399879947315256 23559900 14 18263078976211098321 23622692 118 17971184834253514458 2838139 119 12757148013035451335 3004659 81 18412258472205982011 3009799 131 17822008735429756128 314194 84 18335990795941138899 33382 64 16845301497004256678 351380 3 18201717358273912711 46194498 28 17458343091468487813 59682541 52 18040423404984176087 7471813 234 18343024402000121273 7970288 3 18342455907164916335 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 447.09 13.91 2.95 1.47 16.51 1.1 0.38 -11.01 6.02 -1.03 -0.09 -0.15 -0.12 -1.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 894.116 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 266.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 4 6 10 23 3 2 5 8 17 21 14 15 20 19 25 9 12 7 16 13 18 24 22 26 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.18 10 -0.65 11 -0.65 12 -0.91 13 -0.87 14 -0.98 15 0.72 16 -0.01 17 0.1 18 0.23 19 -0.15 2 1.45 20 -0.15 21 -0.01 22 0.18 23 0.23 24 1.02 26 0.42 27 0.4 3 1.45 30 0.15 31 0.15 34 0.42 35 0.42 4 -0.46 5 -0.34 6 -0.34 7 -0.34 8 -0.65 9 -0.65 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 acceptor 1 11 acceptor 1 12 donor 1 13 cation 1 13 donor 1 14 donor 1 8 acceptor 1 9 acceptor 6 16 17 19 20 21 22 rings 6 2 12 13 15 16 17 rings 24 1 0 1 0 0 0 0 1 1