60613060 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 16 8 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 2 2 3 3 4 5 5 5 6 6 7 8 9 9 9 9 10 11 11 11 14 14 15 16 16 17 18 19 20 20 20 21 21 21 24 24 24 25 25 25 12 15 17 24 18 25 13 13 20 21 10 12 22 23 10 13 26 27 15 12 14 16 17 28 29 19 30 18 19 35 23 33 34 22 31 32 36 37 38 39 40 41 1 1 1 1 1 1 2 1 1 1 1 2 3 3 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 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 -0.7981 -4.1964 -6.3362 2.6402 4.4079 -0.0377 6.4165 4.7107 2.4173 1.0836 -2.4401 -1.0872 3.1497 -2.6735 0.8705 -3.5139 -3.9809 -5.0548 -4.8212 5.2299 4.9936 5.7865 4.9393 -4.3299 -7.3759 2.2291 3.0402 -1.8475 1.5892 -3.4018 4.2227 5.6221 5.0039 6.2892 -5.6061 -4.5045 -5.1819 -3.4124 -8.3267 -7.335 -7.3807 2.7745 -2.4346 -0.6859 -0.1722 -0.4371 0.6233 2.036 -3.803 0.8825 1.4006 0.7455 1.2481 0.0483 -0.6169 2.6013 1.623 -1.102 -0.2246 1.1378 -1.2523 -0.166 1.0617 -2.6738 -2.891 0.2771 0.2619 1.7338 -1.3155 3.3617 2.6961 -0.0937 -1.0164 -0.9679 -1.0336 1.8771 -3.9701 -2.4075 -2.6951 -0.2637 0.7539 1.0068 -0.8805 0.2927 -0.0065 -1.5436 -0.0673 0.3346 1.1913 -0.6417 0.5994 0.1202 -0.1136 -0.1516 -0.4414 0.0731 -0.5241 -0.2638 0.1099 -0.0404 -0.2274 -0.9587 1.2398 1.2107 -0.7804 1.6375 -0.1682 1.4827 0.8932 0.1879 -0.7952 -0.3851 2.0099 1.5296 -1.9925 -0.7874 -0.3451 1.6173 2.1259 2.2014 -0.1163 -1.1534 0.6488 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039CE1C400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.7725 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.605 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10835480 77 18342167843602839336 117089 54 17269209259210017886 11796584 16 18040994059449387515 11991303 11 13334748937422264129 12390115 104 9222967992834796415 12516196 113 18272930535560446513 12596602 18 17489590056177594451 13073987 5 18202565042514737784 13402501 40 18412266099335170551 13533116 47 17846493721387710610 13685833 64 18411138039307385833 13911882 115 18413671318746047146 14251752 14 17095233710239245125 14461889 52 18340479050277861480 14866123 147 18124042230670776993 14910302 57 18187927222939389926 15183329 4 15936413316579008052 17492 89 17900827355838091747 1813 80 17821730516048987916 21130935 74 18201721730550782395 21267235 1 18333737927466612377 23198884 109 13840263676711381637 23559900 14 18337104687663097657 23572383 38 18409450288716383890 239999 70 18273215271308397742 3004659 81 17967820444288015972 312425 54 18129387011915677824 316301 35 18265613187621297578 335352 9 18333729144342849453 3383291 50 18260833743883015611 4073 2 18410013268807929466 4325135 7 18260265283259628068 44062 13 18260832644128358571 5104073 3 17845652530605181448 59755656 215 18260264114796180919 9709674 26 17972040511986898961 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 480.81 17.8 3.32 1.12 1.13 2.06 0.16 6.97 2.27 -1.78 -0.25 -1.28 0.24 3.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 995.404 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 276.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 41 29 141 164 80 52 176 43 172 42 58 175 151 184 68 161 132 47 187 26 179 183 134 124 125 100 155 11 130 91 186 123 170 189 28 53 51 63 65 136 115 104 44 180 101 9 137 54 32 49 97 169 162 94 171 79 78 188 177 46 36 131 6 15 154 90 59 167 35 156 81 38 149 17 66 138 191 72 92 3 148 114 98 12 85 18 77 21 117 102 143 182 40 24 110 181 165 39 142 129 76 99 30 166 14 174 86 163 83 158 107 5 160 128 113 152 87 34 20 118 119 127 173 4 16 31 61 122 8 62 57 89 139 105 144 121 37 13 7 64 133 120 108 10 135 23 103 84 60 145 93 50 96 126 106 112 168 146 88 45 95 55 111 178 25 56 157 27 109 185 71 67 70 150 19 69 74 147 2 153 48 22 33 73 75 190 159 82 116 140 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 29 1 -0.08 10 0.05 11 0.05 12 0.33 13 0.57 14 -0.15 15 -0.11 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.36 20 0.5 21 0.5 22 0.36 23 0.36 24 0.28 25 0.28 28 0.15 29 0.15 3 -0.36 30 0.15 35 0.15 4 -0.57 5 -0.66 6 -0.57 7 -0.56 8 -0.56 9 0.24 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 1 6 10 12 15 rings 6 11 14 16 17 18 19 rings 25 0 0 0 0 0 0 0 1 1