4802985 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 20 20 21 21 22 22 23 23 24 24 25 2 3 5 13 19 8 9 18 19 41 26 10 27 28 11 29 30 12 31 32 12 33 34 35 36 14 15 16 37 17 38 18 39 18 40 20 21 22 23 42 24 43 25 26 25 44 45 2 2 1 1 2 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 2 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 41 42 43 44 45 -4.2932 -4.7682 -4.4442 2.2735 -4.94 1.451 8.2524 -4.4096 -4.9876 -5.2972 -5.8825 -5.4145 -2.5837 -1.7693 -2.0838 -0.4184 -0.733 0.0999 2.43 3.7862 4.8846 3.9018 6.1571 5.1743 6.3019 7.3124 -3.3901 -4.4048 -5.4019 -3.9816 -4.8907 -6.2976 -6.9142 -5.8899 -6.1172 -4.4412 -2.1534 -2.7153 0.1602 -0.3433 1.7353 4.774 3.0524 5.2871 7.2869 -1.5248 -1.8417 -2.4633 -0.542 -0.0108 -0.1066 -0.7545 0.5317 1.0278 1.6765 2.1802 2.7672 -1.1029 -1.2392 -0.642 -0.9057 -0.3085 -0.4405 -0.1729 0.2814 -0.2382 1.2087 0.1891 1.6359 1.1262 -0.3312 0.9078 -0.2486 0.6064 1.4059 2.1016 1.2914 1.8224 2.9618 3.5382 3.2544 -1.5984 -0.5287 -1.0346 0.0542 0.178 -0.9729 1.6627 2.3729 1.4711 -0.2658 -1.5952 0.8249 1.4803 0.2115 -0.6789 1.3861 1.4971 -0.8596 1.9741 -0.4159 0.9129 -0.3886 0.7239 -1.5958 0.6266 -1.6931 -0.582 0.3214 -0.0832 0.5689 -1.0977 0.1894 -1.4771 -0.8336 0.8493 1.365 2.2648 -1.7808 -1.0688 2.8986 2.2077 -0.3086 -1.1838 1.2475 0.7772 1.6739 -2.4716 1.5302 -2.641 -1.6118 1.3625 -1.5968 -2.2671 -1.139 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004949A900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.616 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.615 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10291535 26 17561090177162944665 105312 117 17418377978487305541 10533779 1 17984139254546426449 10554248 39 15338844162322659292 10577160 183 16987989493322905542 11089746 13 17846211168226794720 11315181 36 18114178687497723527 11475781 23 17060063597188868144 117089 54 10086192355742281677 12236239 1 18335138722127679516 13167372 99 18334577945433381028 13782708 43 15430303712710709010 14251752 14 18272369767713635920 14294032 229 18198916803622425792 14341114 176 16732983154859424508 14856354 85 18334017228514865751 15021287 119 17530967990061101661 15142383 8 18272084968975674032 15183329 4 18202007624879795444 15352257 5 13117996674416300240 1577012 14 18333737940140582908 15876981 60 18338519746243046661 17093844 174 18131344219927856763 17780758 139 14923948925606471093 17844677 252 18059574762318594017 18608769 82 14418140612812940456 19489759 90 18131632313823775215 20281389 69 18411421725838943056 21033648 29 16917062265598858331 21130935 74 18187642544655931586 21150785 3 11239992365648211072 21267235 1 16877939439239643718 21859007 373 17418086586468401968 23081809 10 18261394494390427654 23522609 53 17750539376039521492 23559900 14 13758064225778446554 23569914 152 14471371053920567341 23569943 247 16878767324150675138 249057 25 18263647418884450453 2838139 119 18060416889700211873 3178227 256 16588023494888520712 397830 11 13623825989114027148 484985 159 7925624472495475777 5104073 3 17531245132096260120 54039377 194 10447631527622278205 6327066 14 18268993082291789885 999808 66 15140961729849615280 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 506.37 20.76 2.09 1.64 24.73 0.59 0.01 6.6 4.73 -4.43 0.1 -0.45 0.16 -2.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1070.845 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 282.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 26 17 24 16 35 44 34 43 22 40 36 32 23 12 1 14 39 33 18 45 10 42 29 38 46 41 13 19 31 27 7 11 30 37 25 28 5 20 3 15 4 21 9 6 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 32 1 1.45 13 -0.01 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.12 19 0.54 2 -0.65 20 0.09 21 -0.15 22 -0.15 23 0.07 24 -0.15 25 -0.15 26 0.48 3 -0.65 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.85 6 -0.55 7 -0.56 8 0.36 9 0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 6 13 14 15 16 17 18 rings 6 20 21 22 23 24 25 rings 6 5 8 9 10 11 12 rings 26 0 0 0 0 0 0 0 1 2