45748817 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 35 16 16 9 9 8 8 8 7 7 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 2 2 2 2 3 3 4 5 6 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 17 17 17 18 19 19 20 20 20 21 21 22 22 23 23 24 24 26 27 27 25 7 8 9 18 18 25 26 28 16 14 15 16 17 38 12 13 16 29 14 30 31 15 32 33 34 35 36 37 19 20 39 21 22 23 40 41 42 24 43 26 44 27 45 25 46 28 28 47 1 2 2 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 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 17 10 19 20 39 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 0.3016 3.9766 2.3424 -3.5752 -3.6362 -0.2858 4.299 5.0161 2.9677 -1.4726 0.8837 2.093 1.1467 2.6573 1.7508 -0.3354 -2.781 2.842 -3.0104 -3.8588 2.2603 -3.1909 -3.0411 1.3928 1.3447 -3.402 -3.2524 -3.4328 0.6731 1.8532 2.8786 1.8617 0.2541 3.5694 1.9457 1.0077 2.0131 -1.4041 -2.8183 -4.8572 -3.7054 -3.8475 2.4538 -3.1688 -2.8953 0.8384 -3.2745 -4.9159 -0.22 -2.5839 -2.2505 -3.1356 2.1731 -0.5523 -0.0541 1.1658 2.7635 3.1891 3.1236 2.467 1.7118 1.0766 2.6441 2.3343 -1.4326 0.8673 3.229 -1.6546 -0.0334 0.4156 -2.7848 -3.3837 -1.3856 -0.9366 -1.8372 4.2462 3.5245 3.7713 3.0726 2.3848 1.7702 1.0688 0.4132 0.6797 3.1772 2.4836 2.925 4.2723 3.2031 -1.05 0.302 1.1006 -3.1346 -1.289 0.241 0.3995 0.9662 -1.7356 0.8507 -1.7158 1.7701 -0.593 0.3838 0.198 0.1026 -0.832 1.4255 -0.9682 1.2403 -0.5825 -0.2403 -0.1988 0.0526 0.3685 -1.4275 -0.9972 1.3719 -1.4125 -0.1728 -0.7276 1.6415 0.5917 0.3148 -1.8242 -0.4198 1.9994 2.0535 -1.5708 -1.4891 0.7851 2.2264 1.1227 -1.3275 0.0354 0.0699 1.4639 -2.3036 -2.0304 2.2027 -2.2745 2.6684 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 02BA125100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.5157 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.614 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18410577275112516461 12038231 1 18194120716009352047 12156800 1 14659185356547004371 12539773 59 17632020844480711383 12553582 1 18265338308853938957 12633257 1 17979349768213138067 13122387 1 17979355257329100343 1361 2 17617661398837208483 14114207 22 14789345375776429251 14251757 5 17186743614413670006 17093844 170 18122341272980804736 19930381 70 18264774444621649139 20764821 26 18192986024214809714 238 59 18265052624793623090 3052486 1 18409174277538999558 3298306 158 16604907294032761765 35225 105 17258778646866325775 4403749 210 18265870572221559944 445580 102 18337676424544346695 463206 1 18266462010070121304 508706 21 18411421687321316039 5309563 4 18193843867218789115 6287921 2 18059310858117018719 6433294 58 17978511927715803714 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 547.75 8.17 5.95 1.54 0.92 3.3 0.02 0.74 0.87 0.31 -0.33 -0.05 0.2 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1120.009 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 320.6 Conformer RMSD 7 2010.05.05 1.2 Diverse Conformer ID List 6 2012.02.08 1 40 75 91 132 185 94 112 186 79 181 193 123 92 143 137 139 42 197 37 105 113 180 124 51 125 30 20 83 198 158 190 73 151 2 44 31 148 56 119 103 154 159 67 17 11 141 172 121 170 100 19 74 122 65 50 9 114 120 63 87 78 47 187 160 134 55 145 175 60 166 131 16 133 25 182 82 43 96 194 147 76 93 127 104 149 80 8 28 142 88 77 196 102 99 81 53 152 18 86 117 178 33 107 140 111 26 164 36 22 167 34 5 38 90 57 97 192 115 69 146 14 138 41 59 6 109 195 189 126 66 95 155 3 10 174 61 157 161 45 35 176 162 48 173 21 70 84 156 110 58 177 62 191 128 54 46 184 23 106 12 52 183 32 108 89 129 68 163 150 29 135 199 27 64 101 144 49 71 136 168 188 130 98 153 179 72 4 171 165 118 39 7 15 13 85 24 116 169 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.06 10 -0.73 11 0.06 14 0.36 15 0.36 16 0.57 17 0.44 18 -0.02 19 -0.14 2 1.5 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.1 26 0.19 27 -0.15 28 0.19 3 -0.08 38 0.37 4 -0.19 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.19 6 -0.57 7 -0.65 8 -0.65 9 -0.85 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 hydrophobe 1 10 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 3 18 21 24 25 rings 6 19 22 23 26 27 28 rings 6 9 11 12 13 14 15 rings 28 1 0 1 0 0 0 0 1 2