45487448 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 16 16 9 8 7 7 7 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 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 2 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 19 19 20 20 20 21 23 23 24 25 25 25 26 26 27 27 28 28 29 29 29 30 30 31 32 32 32 19 22 22 23 28 12 13 10 11 14 17 18 18 20 45 22 24 21 27 13 35 36 12 33 34 39 40 37 38 15 16 17 41 18 42 19 43 44 21 46 47 26 24 25 28 29 48 49 30 50 31 32 51 52 53 54 55 31 56 57 58 59 60 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 -0.9041 1.7202 3.893 -7.3662 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-0.1199 0.1725 0.1437 0.7523 -0.569 1.4572 1.4891 -0.6276 -1.6202 1.7742 1.7247 0.6515 -1.8031 -0.7939 -1.6499 -0.3602 1.2385 1.3809 2.1323 1.0096 -0.5624 -0.7631 0.4673 -1.6634 -2.0986 0.1233 -1.1584 0.5197 2.3937 0.8432 2.3192 -2.6123 -1.5843 0.8622 2.3053 2.406 2.7426 0.8227 -1.7883 -2.7425 -1.7917 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 02B6155800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.6426 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.897 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18335984191099400621 11014199 57 18122346774844336766 11513181 2 17841964760300256268 11534866 41 17896040022028797619 131258 43 17986120617538106478 13140716 1 18049715514614620208 13540713 4 18115291307898677645 13692114 37 17906165514492303155 13785724 45 18340775819242819809 14028597 1 17774726458096027400 14114211 68 18044401484902477884 15324884 4 17696721421354131330 15876981 60 17904214633066814622 16728300 4 17680667585627272976 17909252 39 18341334388529981504 1979834 28 18338230578331036008 20028762 73 17907575084056210719 20775530 9 18265609888584851884 21049683 271 18410018702574808334 22311459 1 18192433185469101645 23559900 14 18265319630484371147 255183 451 18269845232849995742 2818148 4 18197232359807399736 4144715 1 18335143081846546001 5104073 3 18340781399212427155 5265222 85 18263641939540941036 5385378 56 18340209690882029825 6700243 42 17483985691140872550 70251023 43 18335990748797004587 9961470 85 18124862474392421769 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 628.2 13.8 7.05 1.55 25.51 1.5 0.09 10.85 2.82 -11.38 -0.16 -1.99 -0.03 1.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1302.741 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 361.8 Conformer RMSD 7 2010.05.05 1 Diverse Conformer ID List 6 2012.02.08 1 67 187 114 171 216 132 108 203 82 175 147 170 206 145 35 29 130 157 155 151 23 129 188 14 179 89 120 5 135 92 27 116 115 63 26 194 43 52 219 146 180 10 86 221 152 144 113 143 99 8 73 137 97 33 28 165 3 205 184 148 223 53 105 160 128 85 71 181 55 142 122 11 24 207 41 72 197 200 117 218 204 138 34 42 101 37 75 192 61 102 168 213 74 48 186 46 107 182 69 126 199 30 140 110 173 32 172 87 59 60 125 21 40 198 134 54 156 201 196 183 222 166 13 163 119 161 79 202 210 7 154 58 167 51 49 158 191 139 189 153 190 16 124 150 88 94 38 111 215 214 149 123 109 80 90 65 220 133 66 121 22 195 100 9 131 93 193 104 178 17 164 169 56 136 45 18 208 106 141 98 12 36 211 177 212 76 91 127 64 174 84 39 162 6 159 185 47 96 70 57 15 44 20 31 68 217 209 112 78 95 25 176 2 50 4 62 19 118 83 77 81 103 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 37 1 -0.29 10 0.37 11 0.37 12 0.28 13 0.28 14 0.1 15 -0.15 16 -0.15 17 0.17 18 0.41 19 0.37 2 -0.08 20 0.51 21 0.17 22 0.43 23 -0.14 24 0.05 25 0.18 26 -0.15 27 0.17 28 0.52 3 -0.34 30 -0.15 31 -0.15 32 0.14 4 -0.56 41 0.15 42 0.15 45 0.4 5 -0.84 50 0.15 56 0.15 57 0.15 6 -0.62 7 -0.87 8 -0.57 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 29 hydrophobe 1 4 acceptor 1 5 cation 1 6 acceptor 1 7 cation 1 7 donor 1 8 acceptor 1 9 acceptor 5 2 8 22 23 24 rings 6 4 5 10 11 12 13 rings 6 6 14 15 16 17 18 rings 6 9 21 26 27 30 31 rings 32 0 0 0 0 0 0 0 1 2