68283444 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 8 7 7 7 7 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 1 1 1 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 18 20 20 20 21 21 21 22 22 22 23 23 23 18 22 19 23 7 9 11 5 8 12 17 15 38 39 8 24 25 26 27 10 14 13 16 13 28 15 20 29 18 30 17 19 31 21 19 32 33 34 35 36 37 40 41 42 43 44 45 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 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 2.2376 3.9579 -0.1578 -2.6271 -2.5838 -2.7444 -1.2413 -2.6006 0.7969 1.6489 0.0603 -2.6925 1.1714 0.9698 -2.6916 2.7272 -2.6236 2.0458 2.9123 -2.7513 -2.5947 1.5885 5.192 -1.2907 -0.9873 -3.3942 -2.8845 -0.5882 1.5946 0.3094 3.4059 -3.5306 -1.7973 -2.9868 -1.7211 -2.546 -3.4938 -2.7389 -2.7884 1.8492 0.5017 1.9248 5.0719 5.5652 5.9222 -2.0253 -1.1747 2.1848 0.4865 0.4828 -2.9841 2.1222 1.8053 1.2116 1.6656 3.235 -0.7587 2.943 -0.023 -1.6383 0.8494 -0.8181 -0.8158 -0.3884 -0.9828 -1.234 -3.1495 -0.9936 3.1027 1.4011 1.7494 2.5612 4.1009 3.5811 -0.3619 1.1767 -0.3716 -0.7532 -2.027 -1.8643 -0.3753 -1.8066 -3.5644 -3.4983 -4.0387 -3.0212 -3.2941 -1.2042 0.0255 -1.6942 -1.2341 0.7588 -0.5975 -0.1839 1.1594 0.2636 -1.5545 -0.9174 -0.4053 0.604 0.2532 -0.7367 1.0103 -1.041 0.3183 0.9992 1.4604 -0.6319 0.3723 -2.1943 2.8741 -0.6455 0.0685 -2.0437 -2.335 -1.6692 -0.1757 0.2532 1.774 -1.8295 1.7822 -2.6601 -2.674 -2.4246 3.0701 3.5521 3.1242 1.097 -0.6108 -1.226 -0.6717 0.386 -0.9989 0.2108 0.4826 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0411EC3400000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.5074 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.767 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18057024840599131004 10675989 125 17038363412449652356 10906281 52 18127695928704789156 11578080 2 16195032861759890581 11582403 64 15668356982133760973 12156800 1 15523856603746284747 12363563 72 18261106413226663611 12553582 1 18341063942486104478 12596599 1 17418097645623625446 12633257 1 18342471351914136051 12714826 92 18188224103810810133 12788726 201 17979623546877863368 128993 33 12246586516038777465 13140716 1 18342735230410042568 14081887 123 18196924483951030938 14713325 29 10447345701358068724 15664445 248 14277417628641343871 17357779 13 18337374011522693868 18981168 100 12247142825999392809 19591789 44 18123746719725215964 19930381 70 17909539567948672479 2748010 2 18198031808251334636 35225 105 16121364147535743672 3797600 57 16625197110317032363 568465 68 18272644654142144280 81228 2 18120661218950227880 8809292 202 18264197037412482044 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 441.67 6.65 3.6 1.83 4.28 0.68 0.59 -4.1 1 0.16 -0.18 -1.81 -0.45 1.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 949.54 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 248 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 20 35 25 30 38 36 43 32 26 23 42 1 17 12 39 16 37 5 22 7 6 14 33 15 41 10 13 40 29 24 21 11 3 28 9 18 4 34 8 19 31 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.36 11 -0.3 12 -0.33 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 0.11 18 0.08 19 0.08 2 -0.36 20 0.18 21 0.18 22 0.28 23 0.28 28 0.15 29 0.15 3 0.05 30 0.15 31 0.15 38 0.4 39 0.4 4 0.31 5 -0.71 6 -0.88 7 0.26 8 0.26 9 -0.15 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 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 5 acceptor 1 6 cation 1 6 donor 5 3 9 10 11 13 rings 5 4 5 12 15 17 rings 6 9 10 14 16 18 19 rings 23 0 0 0 0 0 0 0 1 1