236949 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 53 54 55 56 57 58 59 60 17 17 8 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 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 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 29 29 28 30 9 47 6 7 8 17 18 9 31 32 10 33 34 11 35 36 12 37 13 38 39 14 40 41 15 16 19 42 43 20 44 45 17 21 18 46 22 23 48 49 50 51 52 53 24 54 25 55 26 27 25 56 57 28 58 29 59 30 30 60 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 9 3 6 12 37 3 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 53 54 55 56 57 58 59 60 -6.4228 -6.8565 1.1492 2.5041 -1.0494 1.9281 2.2123 3.9485 1.6951 0.77 4.4583 0.7609 0.437 5.9709 1.1304 -0.5063 0.1812 -1.3664 -0.986 6.4812 2.4057 0.5487 -2.7024 2.7464 1.8166 -3.8053 -2.8898 -5.0959 -4.1804 -5.2834 2.5774 0.984 2.3985 2.8561 4.4825 4.2055 2.6644 0.0555 0.6196 4.2294 3.9567 0.5617 1.1315 6.4815 6.2285 -0.8262 1.7543 -1.1411 -1.1943 -1.7107 6.0128 7.5641 6.2692 3.1814 -0.1619 3.7329 2.0742 -3.6607 -2.0439 -4.3076 1.6941 -1.4074 0.484 -1.5153 1.8316 -1.245 -2.8873 -1.2835 0.2622 -2.9976 -1.0151 0.8357 -4.4299 -0.7911 1.8965 0.279 2.3698 0.8091 -4.5409 -0.4883 2.482 3.4237 0.2872 3.5347 4.0058 1.1194 -1.05 0.6144 -1.555 -0.7228 -1.6314 -1.7739 -3.5961 -3.2045 -2.129 -0.4045 0.7507 -2.7003 -2.3224 -1.8456 -0.1278 -5.1074 -4.7598 -1.6814 0.0435 -0.5266 0.0791 -3.8838 -5.5683 -4.2719 0.4163 -0.3309 -1.3172 2.1677 3.8109 3.9847 4.8267 2.1624 -1.7115 -2.5992 -0.2297 0.582 -3.4721 -0.6394 0.7158 -1.9546 -0.2242 -0.6551 -2.1667 0.2674 0.7599 -1.1479 0.6867 0.769 -0.3098 -1.0516 0.6201 -0.1113 1.2105 2.1688 -0.3825 1.4523 0.0529 0.4618 1.3803 -0.1377 0.4023 0.021 0.5613 0.3704 -2.7543 -2.1252 -1.0424 0.6034 -1.1091 -1.2571 -2.2074 -0.5059 1.1196 1.436 1.1674 -0.1661 1.4682 0.3839 0.1064 -1.7046 -4.1168 2.0721 1.5252 0.4356 2.5699 2.1516 2.8518 -1.0693 2.1804 0.4045 2.0433 -0.4142 0.5647 0.836 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00039D9500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.3485 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.702 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18334855013357460691 10864689 126 18267868285278860726 1100329 8 18339357569486632170 14955137 171 18131915957964679396 15927050 60 17838614806105753716 17974551 9 17974002044888993682 17980427 23 16987984094100634492 1979834 28 17704356563409848532 20567600 70 18411699885100498560 21304304 249 18408038524803515586 21421861 104 18200896039999016129 23559900 14 18334017215936029357 392239 28 18340767040535726938 4058900 60 18124893496814463521 463206 1 18337679607585137615 5104073 3 18270415987686856633 6004065 56 18341885299447868603 6443956 14 18337395928735523655 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 605.29 12.56 5.21 1.78 10.76 1.72 -1.17 2.46 4.83 -2.56 2.65 -2.16 -0.17 0.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1258.845 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 348.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 103 182 12 3 112 30 85 120 42 139 29 45 20 146 26 95 167 169 171 145 66 74 62 86 92 69 178 97 122 16 168 19 33 184 140 31 195 159 110 141 60 127 27 157 59 65 79 50 116 188 96 100 28 61 121 81 15 83 164 41 70 1 54 43 88 44 170 53 58 93 165 48 174 118 163 11 132 192 126 166 101 156 138 72 117 5 154 137 179 177 9 39 155 6 173 106 55 149 89 152 73 160 78 46 151 77 115 91 49 80 23 147 175 8 68 52 129 158 136 57 14 18 180 22 161 21 71 131 75 162 32 133 187 104 56 191 190 183 64 94 105 40 7 142 24 176 76 98 150 194 135 13 35 87 172 196 63 130 134 148 34 119 124 38 113 144 125 37 47 109 90 25 82 189 193 36 185 111 102 186 128 10 181 123 108 107 17 153 143 51 4 84 67 114 99 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.18 12 -0.14 16 -0.15 17 0.31 18 0.31 2 -0.18 21 -0.15 22 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.18 29 -0.15 3 -0.68 30 0.18 4 -0.81 46 0.15 47 0.4 5 -0.62 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.27 60 0.15 7 0.27 8 0.27 9 0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 19 hydrophobe 1 20 hydrophobe 1 3 acceptor 1 3 donor 1 4 cation 1 5 acceptor 6 15 17 21 22 24 25 rings 6 23 26 27 28 29 30 rings 6 5 12 15 16 17 18 rings 30 1 0 1 0 0 0 0 1 1