19372492 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 16 8 8 8 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 5 5 5 6 6 7 7 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 2 3 4 8 40 6 7 11 8 12 9 13 10 10 14 15 16 21 22 17 23 24 18 25 26 19 27 20 28 29 30 31 32 33 34 35 36 37 20 38 39 1 2 2 1 1 1 2 1 2 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 1 1 1 2 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 -2.7779 -3.274 -3.1334 -3.1963 1.1044 -0.2868 1.7703 -1.0176 1.0507 -0.364 1.8861 -0.9822 3.2707 1.7042 -1.0835 2.191 -1.2531 3.8358 0.9734 -0.4178 1.3841 2.8231 -0.3966 -1.8689 3.6798 3.6892 2.7839 -2.1511 2.7766 2.7659 1.2793 -1.5574 -2.0191 -0.3542 3.4847 4.9294 3.5531 1.4903 -0.9842 -4.2509 0.1982 -1.0448 1.4251 -0.0513 1.235 1.2725 0.0091 0.0842 -1.197 -1.1589 2.5122 2.5992 0.0118 -2.4401 -2.365 2.9975 3.1127 0.0194 -3.6286 -3.5911 3.3089 2.4253 3.3625 2.6033 -0.8367 0.8539 -2.5436 -2.4541 2.269 3.9284 3.1944 2.3398 3.895 3.5691 0.8743 0.0598 -0.8883 -4.584 -4.5178 -1.1359 -0.0933 0.8378 0.5935 -1.4585 -0.0848 -0.0891 -0.0783 -0.087 -0.0761 -0.0806 -0.0864 -0.0958 -0.0713 -0.0698 -0.0785 -1.4988 1.3134 1.3431 -0.0677 -0.072 0.4679 0.4709 -0.6182 -0.7382 -0.6294 -0.6293 -0.0477 -0.2099 -2.068 -1.4578 -2.0715 2.026 1.2894 1.7416 1.9289 1.3099 1.887 -0.0649 -0.0981 0.9343 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 012799CC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 74.7769 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 45.752 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17762899166799903502 10967382 1 18122346778759573807 1100329 8 18267298909906236378 11578080 2 16764171712197808729 11680986 33 17978231552335311809 12553582 1 17186160868802324438 13140716 1 18266739267278015306 13583140 156 17168409571325257179 14178342 30 18196088837649540448 14223421 5 18122906430146515379 14787075 74 17773855649524589376 14790565 3 18338537282173029076 15042514 8 18337666537957315210 16945 1 18410294700755780606 193761 8 17762617287546822342 19591789 44 18266193900683586487 20028762 73 17985831664686288199 20510252 161 18272646836043657160 20600515 1 18413385454339334920 20739085 24 18049180868474288384 21501502 16 17976819019058678046 2334 1 17978227489137623886 23388829 49 18341323392860146973 23419403 2 16171925266995653851 238 59 17683758312454021383 2748010 2 18122628515866426694 34934 24 16967732962543911435 350125 39 18119814856857599926 352729 6 18338800133991520566 394222 165 17823420576995382376 43471831 8 18266454317614960594 589210 1 17691399720318603842 7364860 26 17838330787875452970 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 397.83 4.7 4.62 1.03 0.13 1.6 0.02 -1.17 -0.45 0.19 0.03 0.17 -0.6 -0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 841.675 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 225.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 5 6 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 1.49 11 0.14 12 0.14 13 0.14 14 -0.15 15 -0.15 19 -0.15 2 -0.68 20 -0.15 27 0.15 28 0.15 3 -0.65 38 0.15 39 0.15 4 -0.65 40 0.5 5 -0.14 6 -0.14 7 -0.14 8 -0.01 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 16 hydrophobe 1 17 hydrophobe 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 5 6 7 8 9 10 rings 6 9 10 14 15 19 20 rings 20 0 0 0 0 0 0 0 1 1