68936377 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 17 17 9 9 9 8 8 8 8 8 7 7 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 2 3 4 5 6 6 7 7 8 8 9 9 10 11 11 11 12 13 13 13 14 15 17 17 18 19 20 21 22 22 22 23 23 23 24 25 26 26 27 27 27 15 20 19 25 25 18 23 16 25 24 27 28 41 28 12 16 22 14 14 17 19 15 16 18 29 20 21 21 30 31 32 33 24 34 35 26 36 28 37 38 39 40 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 24 8 23 26 28 37 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 36 37 38 39 40 41 -1.9479 2.8127 -2.2278 -6.2502 -4.225 2.4234 -4.9741 4.8683 6.5542 7.0583 -4.3326 -3.3182 -1.136 -2.3943 -2.8154 -4.0819 0.0495 1.274 -1.097 1.313 0.1274 -5.5389 2.6902 4.174 -4.9845 4.7865 4.9456 6.2468 0.0234 0.1409 -6.0859 -5.2594 -6.1514 2.2143 2.2657 -4.6573 4.2088 5.5967 5.3742 3.9603 7.5163 1.5801 -3.4414 -3.241 2.8671 3.5421 -0.7465 1.6629 -0.2077 3.0847 1.2787 -0.4225 -1.3039 -1.373 -0.7185 0.5268 0.691 -0.7494 -1.3812 -2.6286 -2.6368 -3.2605 -0.7179 0.5192 0.7245 2.4338 1.755 0.1923 1.9707 0.2211 -4.2386 -1.4931 -1.0723 0.1817 1.2948 0.5827 1.8698 2.4743 -0.5133 1.1937 0.153 3.2759 -1.1237 -0.5573 -0.8296 -1.1911 -0.7766 0.7228 0.2577 -0.6866 1.2936 -0.0018 1.1325 1.1504 0.1579 0.3837 -0.1197 0.3857 0.5473 0.3297 -0.4486 -0.2768 -0.6658 1.8701 0.1338 0.0597 -0.958 0.6629 -2.0403 0.588 1.0382 -1.1397 1.328 2.8658 1.9623 0.7456 -0.8764 -1.8374 1.2363 -2.5654 -2.1571 -2.517 1.2772 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041BE2B900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.0765 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.739 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18202009866947643987 10411042 1 17188968454839255878 105312 117 18411134757693831214 12107183 9 18264473037202611834 12403259 118 17822296815949993813 12403259 415 18411426102753138678 12422481 6 17749392537913513124 13540713 4 18263657182015416499 13911987 19 18060414699662062049 14341114 328 16732990842196925056 14950920 106 15864355812915026960 21033648 29 18333455326227067447 21302155 148 18260550030368194652 21756936 100 18114177601097890386 21859007 373 18336541626198652404 23559900 14 18049158865621172747 23569914 2 17753856533394980581 2747138 104 18042986422328151555 2838139 119 18338228280459878166 5104073 3 18114467747481326347 6327066 14 18410002239205695901 7808743 9 18339356465537229258 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 518.84 15.78 4.23 1.31 10.38 0.83 0.1 -17.21 -1.77 -0.48 1.12 -0.34 -0.31 3.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1086.903 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 296.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 12 14 65 32 59 9 68 53 44 33 26 41 56 24 67 19 29 42 11 60 5 16 15 57 35 20 62 21 54 38 45 17 37 58 40 48 34 7 43 30 52 18 55 27 69 23 2 39 10 63 64 50 28 3 22 13 46 36 51 6 25 49 61 66 47 8 31 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.12 10 -0.57 11 0.31 12 -0.71 13 0.05 14 0.23 15 0.12 16 -0.09 17 -0.15 18 0.08 19 0.19 2 -0.18 20 0.18 21 -0.15 22 0.26 23 0.42 24 -0.06 25 0.96 26 -0.14 27 0.28 28 0.71 29 0.15 3 -0.19 30 0.15 37 0.15 4 -0.34 41 0.5 5 -0.34 6 -0.36 7 -0.34 8 -0.36 9 -0.65 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 10 acceptor 1 12 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 9 10 28 anion 5 11 12 14 15 16 rings 6 13 17 18 19 20 21 rings 28 0 0 0 1 0 1 0 1 1