23153694 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 8 8 8 8 8 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 4 4 5 6 6 6 6 7 7 8 9 9 11 11 12 12 13 13 14 14 16 16 16 17 17 17 18 18 18 7 26 10 16 8 15 18 10 7 8 19 20 10 21 9 11 12 13 22 14 23 15 24 15 25 17 27 28 29 30 31 32 33 34 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 7 1 6 10 21 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 -2.5572 -3.5821 -0.1765 5.267 -4.4143 -1.1154 -2.4703 0.0174 1.4063 -3.6107 2.4639 1.6462 3.7613 2.9437 4.0013 -4.5948 -4.4266 5.4409 -0.8884 -1.1394 -2.6182 2.3023 0.8546 4.5812 3.0597 -1.9314 -4.4967 -5.5831 -4.5042 -3.4354 -5.1862 4.9089 5.1699 6.5077 -2.2382 0.8837 -2.1819 0.8357 -0.3441 -0.446 -1.125 -1.1767 -0.6451 -0.1788 -1.2915 0.4987 -0.7942 0.9959 0.3495 1.8729 2.9752 2.0098 -0.4186 0.5757 -1.4866 -2.1838 1.0342 -1.3017 1.8881 -2.9113 2.2875 1.4129 2.5729 3.4325 3.7508 2.8663 1.8333 2.2557 -0.9888 0.4255 1.0713 -0.0996 -1.3403 -0.3192 -0.1097 0.3918 0.2611 -0.4318 0.9009 -0.5004 0.7791 -0.6223 0.0175 0.2161 1.2401 -0.8914 -1.3917 0.0754 0.914 1.4997 -1.0144 1.2801 -1.2282 -0.6708 -0.7934 0.3263 2.2556 1.1544 1.1083 -0.4635 -1.9379 -0.8748 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01614C1E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.2709 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.456 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 17822855260319223922 10465860 228 18264489490220138827 10912923 1 18334566949731449994 11089746 13 18341325687111226256 12107183 9 18050844416613867346 12236239 1 18408316688286282759 12390115 104 17896335756048548778 12596602 18 17967536749066635553 12644460 14 17313092043678136890 12916748 109 18411425033116631171 13583140 156 13840533120719655678 14251764 38 18127966614855592944 14251764 75 17911249317157560265 14739800 52 18128514103242662512 15163728 17 17773891809033316357 15209294 21 18335138695751526148 15415430 10 9223225235125981641 15475509 8 18122074105052262542 17357779 13 14692567697944880307 17959699 21 18341053020928018440 18186145 218 18114460085001661318 18222031 100 11095884835277497846 20645477 56 17917998286989322851 20739085 24 17677341489474257292 23402539 116 18342171206983368054 23402655 69 18410854378265999182 23557571 272 17561085821533356037 3472631 163 18342179947026096365 441001 317 18342175604592353832 46194498 28 15840401844076100961 474 4 18113898260302986011 5104073 3 17894908568580904856 543358 83 18334858312381972976 633830 44 18337110064207843231 636775 72 18195808694973307416 7062679 6 18412549798994150956 7808743 9 18343303626614097489 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 341.08 11.92 2.48 1.06 1.13 0.93 0.02 8.79 -0.87 -1.95 0.48 -0.42 0.02 -2.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 695.789 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 197.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 163 153 91 53 99 169 29 104 118 32 21 42 188 15 103 64 71 90 185 92 68 164 108 113 201 73 13 167 124 38 181 115 16 200 10 114 193 151 141 166 12 119 51 102 175 57 87 35 75 184 46 83 27 100 7 150 82 88 94 131 74 173 9 72 25 70 110 36 81 133 97 190 107 126 61 3 139 189 54 171 199 194 40 125 60 106 155 134 5 62 145 22 192 8 161 176 11 76 26 58 45 186 44 89 143 152 127 174 24 183 120 197 84 4 109 85 14 59 80 203 20 77 191 187 50 123 198 79 157 2 160 65 41 165 6 17 101 49 168 19 56 23 37 196 30 147 116 158 149 202 146 144 121 156 142 162 86 66 33 178 63 52 159 112 96 105 78 172 128 130 55 154 69 48 136 177 179 140 34 31 28 18 95 137 180 93 182 148 122 39 170 43 129 98 135 117 67 138 195 47 132 111 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.68 10 0.66 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 0.28 18 0.28 2 -0.43 22 0.15 23 0.15 24 0.15 25 0.15 26 0.4 3 -0.57 4 -0.36 5 -0.57 6 0.06 7 0.34 8 0.42 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 1 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 9 11 12 13 14 15 rings 18 1 0 1 0 0 0 0 1 2