5746 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 8 8 8 8 8 7 7 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 1 1 1 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 14 15 15 16 17 17 18 19 20 20 20 21 21 23 23 23 11 20 17 24 18 19 24 10 12 27 11 13 15 22 39 40 24 41 42 11 12 25 14 13 26 28 29 16 17 30 16 18 19 31 32 21 22 33 34 35 22 23 36 37 38 1 1 1 1 2 2 2 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 1 1 1 1 1 1 2 1 1 1 1 10 6 12 11 25 2 1 11 1 7 10 14 1 1 12 6 13 10 26 2 1 14 11 16 17 30 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 1.1403 2.8845 -3.183 -1.145 3.4997 1.8081 -0.3807 -3.7482 5.0748 1.9273 0.9053 1.2531 -0.2115 0.6745 -1.3213 -0.8074 1.5205 -2.7235 -1.6237 2.2835 -3.5664 -3.0617 -4.9904 3.7914 2.919 1.7321 1.0587 -0.4706 -0.8174 0.8124 1.3475 1.2643 3.0916 2.0022 2.6845 -5.5954 -5.0149 -5.4825 -4.7246 -3.2723 5.2653 5.8717 -1.6348 1.0514 -1.9766 2.7847 2.4464 -1.6752 -1.6931 2.7597 1.4958 -1.7408 -1.1554 -2.8313 -2.8522 0.3904 -0.6944 0.4936 1.2122 -0.8722 1.7088 -1.0216 0.3694 1.5763 0.1308 1.7281 -1.9216 -3.7853 -1.0465 -3.7653 -2.7889 0.798 0.9351 2.2742 -0.7959 -0.1209 -1.7203 1.0398 -0.3093 -0.5599 2.7985 3.6113 0.8917 1.9201 -2.0164 -0.1102 0.5398 -0.7947 1.6148 1.6897 -0.1926 -0.0441 0.2355 0.2352 -0.692 1.0077 0.6742 -0.7317 -0.114 -0.4294 0.2351 0.2707 -0.4499 -2.5908 0.3028 -0.0345 0.7304 0.6644 -0.1463 1.153 1.9732 0.1296 1.584 -1.738 1.2796 0.1361 -1.8929 -3.1435 -3.3324 0.7642 1.7332 0.0371 0.214 -0.3157 -0.557 0.6981 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000167200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.3358 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.214 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10948715 1 18271805791215616626 10967382 1 18334862701627650335 1100329 8 17615124821037548699 11578080 2 17097476614732263286 11725454 13 17916299614391075626 12633257 1 18045201765942255776 12716301 132 17753359709084627482 12788726 201 17249509716884402166 13140716 1 18119814608467071057 13544653 18 12180111069631751296 14178342 30 18186809088618131137 14223421 5 18261951821741210097 14787075 74 18129377266999106929 14790565 3 18189907589252445797 16945 1 18120662584659826118 18915476 22 17345776147489227366 19591789 44 18408318874477286490 19784866 170 18334576866964008113 20559304 39 18044664096441008363 20691752 17 17822018566725765829 20905425 154 18411979165311990932 21452121 103 18342461413174956105 21524375 3 18271522108562457660 21756936 100 18196075854612062648 22182313 1 18410020922856460229 2334 1 18336273413690282231 23402539 116 18196083576377750327 23559900 14 17982170015807584487 2748010 2 18337404789648785367 34934 24 18410570708851111663 350125 39 18263082128400549472 427121 178 18409174332819621386 4340502 62 18411143567225448283 5104073 3 18263092020459572689 5265222 85 18195817495587338404 58807428 26 18334571382116470810 59755656 215 18343310253606080564 7097593 13 17392191824840201443 7364860 26 18267021665609650534 81228 2 17476609428348910928 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 444.64 7.27 3.37 1.44 1.77 0.07 -0.68 -4.71 1.99 -0.86 0.8 -1.46 0.48 1.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 976.142 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 241.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.07.16 1 5 3 4 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.56 10 -0.04 11 0.74 12 -0.04 13 0.46 14 0.14 15 0.11 16 -0.12 17 0.28 18 0.54 19 0.54 2 -0.43 20 0.28 21 -0.12 22 0.11 23 0.14 24 0.78 25 0.1 26 0.1 27 0.36 3 -0.57 39 0.4 4 -0.57 40 0.4 41 0.37 42 0.37 5 -0.57 6 -0.68 7 -0.84 8 -0.9 9 -0.8 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 cation 1 8 cation 1 8 donor 1 9 donor 5 7 11 14 15 16 rings 6 15 16 18 19 21 22 rings 6 6 7 10 11 12 13 rings 24 4 4 0 0 0 0 0 1 42