53092413 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 46 47 48 49 50 51 52 16 9 8 8 8 8 7 7 7 6 6 6 6 6 6 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 2 3 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 12 12 13 13 14 15 16 16 17 18 19 19 19 20 21 21 22 23 23 23 24 24 24 25 26 26 27 27 28 28 29 29 30 30 31 31 11 18 32 12 13 15 26 27 25 11 15 16 10 11 14 25 40 12 17 33 34 14 21 20 17 18 35 36 23 20 22 24 37 22 38 39 41 42 43 44 45 46 26 47 48 28 29 30 49 31 50 32 51 32 52 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 46 47 48 49 50 51 52 2.6247 5.1607 -1.9848 2.8707 -0.2956 -3.1942 2.6167 0.4453 -2.2681 -0.0567 1.73 -1.5517 -3.2268 -3.3786 2.1756 3.9388 0.6949 4.1368 -5.7672 -4.6488 -4.3452 -5.6153 5.439 -7.1261 -2.2397 -0.8346 1.0673 1.9046 1.6127 3.2873 2.9955 3.8328 -1.9909 -1.889 4.7101 0.266 -4.8398 -4.2438 -6.478 -1.3737 5.4736 6.2751 5.5981 -7.8588 -7.4654 -7.1156 -0.2698 -0.8741 1.5204 0.965 3.9404 3.4206 -0.3089 2.4359 -1.4966 -4.4704 2.9791 3.059 -2.4914 -1.5792 1.0887 -2.6505 -1.5558 -2.6693 -1.0136 0.2668 -3.5877 -2.2211 -3.6244 -1.1043 -0.0713 0.7379 -1.8229 -1.3517 -0.5511 0.4315 2.3892 2.9472 2.8434 3.2945 2.2548 3.1569 2.1171 2.5681 -2.7422 -3.5402 -2.8904 -4.4523 1.7181 -2.8189 -1.9918 0.6819 -0.4881 -1.1798 0.4514 -0.3812 1.156 0.9128 2.2945 3.9624 3.7804 1.9003 3.5116 1.6577 -1.6287 0.9802 0.8542 0.9499 0.5049 -1.1172 -0.2641 -0.6545 -0.2162 0.0567 -0.7753 0.1919 0.5209 -0.0114 0.4569 -0.5418 0.603 -1.2563 -0.1429 -0.3434 0.7212 0.3893 -1.7099 -0.4967 -0.7347 -0.8004 0.6236 -0.3968 1.7645 -0.2764 1.885 0.8646 -0.8127 0.7666 -0.1871 1.156 -0.7566 1.1433 0.5541 0.0501 -2.8024 -1.3859 -1.2995 -0.543 0.2504 -1.4805 -1.4792 -1.2102 -1.2887 2.5616 -1.0683 2.7724 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032A203D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.5666 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.76 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10864689 126 18339366257994404375 12156800 1 16010412566731742253 13402501 40 18340208586906590356 13617811 41 18187649137140918613 14725015 67 18336823078782258258 14931854 50 18337404729355752534 14932702 115 17909545056732377136 15351339 4 18191311477413475090 16067689 134 17550964585283668441 17093844 170 18267869552563199368 20642791 35 18410572860740477163 20764821 26 18337670931397057468 21344244 246 18267007531832447255 23559900 14 18333454257355438477 238918 7 18127395960078319856 3298306 158 18198903806612582945 4093350 32 17489881440419186845 484989 97 18337125539644592638 508706 21 18051136096496105102 5265222 85 17905614658839921468 532947 4 18339641248076633427 56638632 33 17682393646376923562 5776283 40 18191603032757492684 59755656 215 18341331183841462873 6669772 16 18340480166478877410 6823239 73 18411132515599804241 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 616.7 12.24 5.79 1.36 14.31 0.85 0.09 -0.48 -1.82 -5.42 1.24 -1.48 -0.43 2.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1327.506 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 343.3 Conformer RMSD 7 2011.04.04 1.4 Diverse Conformer ID List 6 2012.02.08 1 87 31 2 80 65 70 52 42 33 7 17 97 86 44 54 76 91 28 38 98 68 34 16 96 30 60 5 79 3 41 49 84 32 77 26 94 43 4 90 36 71 64 57 9 21 93 81 50 35 40 53 63 89 74 22 20 45 75 48 88 69 62 82 14 83 95 13 19 27 92 56 67 10 11 15 85 6 51 23 12 47 58 66 24 46 25 8 39 78 55 61 37 59 72 18 29 73 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.24 10 0.03 11 0.65 12 0.42 13 0.08 14 0.12 15 0.62 16 -0.04 17 -0.14 18 -0.04 19 -0.14 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 0.14 24 0.14 25 0.57 26 0.34 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.19 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.37 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 6 -0.57 7 -0.23 8 -0.62 9 -0.55 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 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 5 1 7 11 16 18 rings 6 13 14 19 20 21 22 rings 6 27 28 29 30 31 32 rings 6 7 8 10 11 15 17 rings 32 0 0 0 0 0 0 0 1 3