18752925 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 17 17 8 8 8 8 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 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 1 1 1 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 22 22 23 24 24 25 25 26 28 29 29 30 30 30 31 31 32 32 32 33 33 35 35 35 36 36 36 37 37 38 38 38 39 39 40 40 41 41 41 42 43 20 21 12 28 38 27 34 41 12 13 16 27 30 32 42 43 11 12 14 15 13 17 18 19 20 44 45 46 22 47 48 21 49 23 50 24 51 25 23 28 29 52 26 27 26 53 54 31 33 55 35 56 57 34 58 36 59 60 34 61 37 62 63 64 65 66 39 40 67 68 69 42 70 43 71 72 73 74 75 76 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 10 11 12 14 15 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 0.12 1.6969 0.5554 2.9649 -5.2063 7.1141 2.114 -5.4581 -2.5322 0.1218 1.0379 0.9236 2.1851 -1.1975 -0.0704 3.1379 0.8678 3.1894 -2.3542 -1.2892 1.8713 4.1872 3.0226 -3.6025 -2.5375 -3.6942 -4.8087 4.0515 5.3061 -4.9516 5.0345 -6.6784 6.2893 6.1534 -3.9798 -7.912 -3.4722 2.9071 -2.3172 -4.1577 6.912 -1.8929 -3.6511 0.9052 -0.6571 -0.4976 3.5854 2.6616 -0.0247 4.0671 -2.3606 3.7964 -2.6259 -4.662 5.454 -4.4666 -5.8067 4.9342 -6.6717 -6.6939 7.1622 -3.1254 -4.468 -7.9108 -8.8169 -7.9664 2.8439 3.7249 1.9771 -1.7707 -5.0627 6.902 6.023 7.7719 -0.9991 -4.149 -1.9713 -6.2447 0.9528 2.54 -2.5384 2.1814 -0.807 -0.2632 5.281 -1.2418 -2.4492 -0.1917 -2.136 -1.4956 -0.7452 -0.1523 -3.7131 -3.0648 -1.3895 -1.8308 -4.6623 0.4798 -4.3407 -1.6187 -2.0599 -1.9538 -1.5083 1.7975 -0.2662 0.9273 2.369 -0.0771 0.3054 1.623 1.7265 -0.3281 2.9727 3.8775 2.924 4.1742 3.5326 4.0953 5.2896 -0.4902 0.1802 -1.5011 -0.8628 0.612 -3.9527 -2.855 -1.1557 -5.0872 -2.3216 -2.1339 -1.2815 0.6482 1.5517 3.3881 -0.7867 0.9311 -0.2782 1.1157 2.011 -1.3442 -0.204 0.3682 3.9061 4.4909 4.3157 1.9996 4.247 4.2185 3.6347 3.8115 4.1093 6.2506 -2.6184 1.3015 -0.6732 -0.6884 1.2781 1.6283 -0.8614 0.8042 -0.9594 0.3768 0.307 -0.4466 -0.4245 -0.2809 1.8067 -1.6411 0.8503 -0.6379 0.4913 -1.6317 0.6434 -0.7729 -0.0947 -0.0871 -2.2105 -1.4381 0.7177 -0.3356 -0.4025 0.1246 0.4721 1.5766 0.4051 0.8425 0.9893 0.7342 0.3062 -0.1971 -0.4667 0.4468 2.0398 -1.0731 -0.2005 2.2443 1.8627 2.4769 -2.3465 -2.2676 1.4198 -1.2337 1.5494 -0.2588 -3.2618 -1.8991 -0.7504 -0.8158 -0.164 0.8128 2.4116 2.0039 0.6849 1.2963 1.9309 0.3257 1.3369 -0.1089 0.8962 -0.5906 -0.5752 -0.6045 1.0403 1.1856 2.6716 2.658 -1.6883 -0.1232 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 011E259D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 160.0455 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.838 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18263099785011161875 10439779 11 17329430541316427585 11578080 2 17913744164521455354 12058002 1 17169578305067906979 12925494 130 18193274096525349533 13726171 33 17489319628295229635 14028597 1 17603857923096698945 14725015 67 18339918337449149672 15219462 58 18116738247752319139 15276724 80 18341334392930469781 15320467 1 18409174315803814949 15419008 145 18335413548548231656 15815584 197 18194149466900499459 15968369 153 18343025535660425885 18393751 57 18263361550493623706 19319366 153 18413109463540476419 20511986 3 17846778546096481902 25019877 29 17059228093338061623 4144715 1 18190756244867561707 469060 322 18264226844891588337 508180 173 17906195974684988446 6371009 1 18337381764255654708 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 850.24 15.65 7.89 1.7 0.52 1.27 0.38 11.34 -7.59 -1.72 -1.2 -0.1 -0.59 1.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1840.59 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 470.3 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 218 174 33 196 171 133 158 125 107 243 85 183 235 214 244 25 210 37 148 224 149 164 154 165 190 180 43 162 69 221 199 82 192 229 18 90 41 187 145 219 117 152 198 157 206 144 194 179 105 56 166 142 249 36 151 239 202 220 4 106 24 217 242 68 191 135 195 233 100 209 70 46 35 60 189 212 45 94 10 208 159 124 163 130 232 132 62 168 188 93 8 178 102 120 170 95 176 143 231 128 182 104 15 134 147 161 251 177 49 227 22 79 169 101 156 213 84 76 248 203 222 155 74 58 109 44 215 118 236 92 167 186 197 42 78 129 230 126 115 146 17 172 184 19 64 153 114 98 200 40 246 240 226 71 11 99 87 193 205 88 66 3 150 110 113 30 228 63 225 59 53 23 89 34 20 185 112 111 138 223 121 181 48 127 237 139 247 119 216 5 245 26 6 173 91 47 238 2 75 234 103 211 83 52 252 14 57 55 61 207 86 160 67 54 97 38 241 27 96 72 136 175 204 39 9 108 51 28 73 13 116 81 131 80 250 141 65 122 201 137 50 16 77 12 29 31 123 7 32 140 21 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 54 1 -0.18 10 0.35 11 -0.14 12 0.57 13 0.12 14 -0.14 16 0.44 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 0.18 21 0.18 22 -0.14 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 0.54 28 0.08 29 -0.15 3 -0.57 30 0.3 31 -0.15 32 0.3 33 -0.15 34 0.08 35 0.14 37 -0.14 38 0.28 39 -0.15 4 -0.36 40 -0.15 41 0.28 42 0.16 43 0.16 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 58 0.15 6 -0.36 61 0.15 7 -0.48 70 0.15 71 0.15 75 0.15 76 0.15 8 -0.66 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 acceptor 5 7 10 11 12 13 rings 6 11 13 17 18 21 23 rings 6 14 19 20 24 25 26 rings 6 22 28 29 31 33 34 rings 6 9 37 39 40 42 43 rings 43 1 0 1 0 0 0 0 1 1