17242 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 16 16 16 15 8 8 8 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 2 2 3 4 4 5 6 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 8 10 4 9 4 5 6 12 13 9 16 17 18 19 11 20 21 22 23 24 14 25 26 15 27 28 29 30 31 32 33 34 2 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 1 1 1 1 1 1 7 8 10 -1 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 -3.4113 0.4951 3.9714 2.3516 2.505 2.1346 -3.4668 -2.1417 -0.7599 -4.812 -6.1278 2.7203 1.946 2.8236 1.7718 -2.3677 -2.2239 -0.6917 -0.5411 -4.674 -4.8154 -6.3 -6.1487 -6.9587 3.6456 1.887 1.0595 2.8154 2.9893 1.9086 3.6474 1.624 2.6493 0.9107 0.2415 0.2801 -0.2501 -0.0545 1.1133 -1.3226 -1.1991 0.3855 0.1617 0.5634 0.5273 2.4614 -2.6286 3.3174 -3.5967 -0.3561 1.3887 -0.8267 0.9062 1.5502 -0.1869 -0.4544 1.2747 0.7359 2.541 2.8032 -2.6452 -2.9214 4.3666 3.2414 2.9761 -4.6165 -3.5796 -3.3133 0.4836 -1.5169 -1.6224 -0.5327 0.6017 0.4766 0.8836 -0.8157 -0.2262 -0.6133 0.1365 0.2182 -0.043 1.4624 1.1077 -1.5897 -1.2479 0.2398 0.5467 -1.066 -1.4102 0.5903 0.9367 -0.5446 -0.3589 -0.4024 -0.6835 -0.638 1.2025 2.0592 2.098 0.7417 1.7624 1.7219 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000435A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 0.0518 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18335712619494036189 13533116 47 18335703781115927411 13583140 156 18411985771625768109 13955234 65 18410289194734587507 14178342 30 18042964466159954059 15142526 21 17983847058628899553 20369508 70 18339075978244948807 20645477 70 18202846556456987837 21503847 285 18131638889102285268 23532345 1 18413103996157365241 23557571 272 16081653274969718007 23558518 356 17836355322257719310 23559900 14 18187089455377352093 239999 70 18130793373081415079 31174 14 18338227159425908815 495365 180 18409162238170623233 633830 44 18271240633364266421 81228 2 17469033823561984630 9999458 23 18411420630975535468 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 306.48 10.29 3.38 1.42 18.45 0.88 -0.19 -2.41 -0.42 -5.54 2.51 -1.14 -0.16 0.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 506.488 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 212 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 111 191 59 5 28 186 21 37 76 70 139 19 200 86 36 16 84 166 45 129 118 35 53 207 146 49 184 153 167 48 7 23 100 124 58 130 81 115 27 102 89 145 121 31 180 106 149 32 82 119 210 144 203 136 105 205 197 140 54 47 137 50 138 93 43 122 199 85 77 74 182 33 39 201 171 17 61 195 107 80 160 51 72 99 161 103 113 148 154 42 112 92 168 109 196 38 123 73 108 62 159 190 194 142 64 88 26 165 52 95 40 170 193 110 163 10 66 25 30 34 173 209 128 44 41 15 188 120 117 134 90 67 104 116 97 151 172 78 185 132 192 211 204 157 152 2 141 101 91 57 176 3 156 131 114 11 55 14 155 6 202 187 183 208 94 158 68 125 96 22 143 9 79 75 206 12 133 177 69 169 65 83 18 127 29 8 56 126 174 178 13 150 87 181 4 164 46 71 20 98 175 198 162 24 60 135 189 63 147 179 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 0.11 10 0.19 12 0.28 13 0.28 2 -0.48 3 -0.68 4 1.47 5 -0.55 6 -0.55 7 -0.5 8 0.19 9 0.23 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 1 1 7 acceptor 15 1 0 1 0 0 0 0 1 1