24860013 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 8 8 8 8 8 8 7 7 7 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 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 16 17 17 18 19 19 20 20 21 22 8 12 12 32 17 23 18 35 22 23 10 11 26 13 16 23 37 38 11 12 24 13 25 14 27 28 15 17 29 16 18 19 30 31 20 21 33 21 34 22 36 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 10 7 11 12 24 1 1 11 7 13 10 25 2 1 12 1 2 10 14 3 1 14 12 15 17 29 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 1.2922 2.9644 1.8722 -0.7056 -4.9129 3.3196 1.133 -0.1067 2.4648 0.8897 -0.1905 1.5548 -0.5702 1.047 -0.3826 -0.9143 1.944 -1.1805 -2.2358 -2.4918 -3.018 -4.3873 2.6144 0.8475 -1 1.688 -0.1013 -1.6523 1.0805 2.9819 1.5981 3.1516 -2.6424 -3.1062 -1.3991 -4.9579 1.8685 2.9454 1.1249 1.4724 -1.4395 -1.5823 -0.6774 -3.2025 3.8691 1.1689 -2.7244 2.6369 3.2646 1.3486 2.5574 0.1016 -0.2371 0.3058 -1.1237 -1.0624 0.0096 -1.3531 -0.8192 -1.1223 -2.5158 2.7547 3.796 3.673 3.0433 2.6204 0.334 -0.9244 -1.9835 1.2693 0.4274 -1.9936 -2.122 -1.7825 -2.1278 -3.4814 -1.0318 0.5857 -0.4631 2.7338 -1.3914 -0.1522 0.0911 -1.2018 -2.2325 0.8399 -0.0158 0.3722 -1.2853 1.1651 0.7619 -0.4261 0.9107 1.5662 -0.7864 1.1927 0.0182 -0.3673 -0.8837 1.914 0.4628 -0.7412 -2.1497 -1.4471 2.2377 1.199 1.4969 1.5178 -1.7049 1.8216 3.1504 0.3081 -2.7961 -2.7068 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017B556D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.423 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.463 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18261117417044094184 11578080 2 17201897272518775712 116883 192 18268424633893467181 12788726 201 17905070065607416982 13583140 156 16056011564504107891 13681431 1 18336559286222880620 13911987 19 18120401958224322380 14817 1 8427447157403496978 15848702 151 18412537717878498559 16945 1 18267592488201085513 1813 80 18128835065853513623 19591789 44 16826712887126254649 19765921 60 12180140807742696431 20511035 2 17320417217137700608 20600515 1 17749661939636933824 20905425 154 17970320729012767305 21330990 113 17194065305402472217 23419403 2 17682354261754042908 23526113 38 18260826007881309187 23557571 272 18192703458933552138 238 59 18123194760017812935 2748010 2 17532091786109117867 3060560 45 18198056091679447484 484985 159 16408179447880866718 495365 180 17980468281214289529 576247 118 18192739789550154018 5845 1 13267416124978610335 7364860 26 18266739267320264925 81228 2 18045231440087509816 84936 31 18128533954069566803 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 423.17 5.35 3.98 1.73 5.88 1.73 -0.26 -3.92 1.74 -4 0.86 0.09 -0.96 1.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 930.896 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 224.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 10 6 2 12 11 7 8 5 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.26 10 -0.04 11 -0.04 12 0.65 13 0.46 14 0.14 15 -0.14 16 0.1 17 0.28 18 0.08 19 -0.15 2 -0.68 20 -0.15 21 0.09 22 0.42 23 0.78 24 0.1 25 0.1 26 0.36 3 -0.43 32 0.4 33 0.15 34 0.15 35 0.45 36 0.06 37 0.37 38 0.37 4 -0.53 5 -0.57 6 -0.57 7 -0.68 8 -0.49 9 -0.8 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 2 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 9 donor 6 1 8 12 14 15 16 rings 6 15 16 18 19 20 21 rings 7 1 7 8 10 11 12 13 rings 23 4 3 1 0 0 0 0 1 6