83814 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 16 8 8 8 8 7 7 7 7 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 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 17 17 17 18 18 18 20 20 20 20 21 21 22 22 22 23 23 23 24 24 12 13 16 19 25 53 25 10 16 33 11 16 34 19 21 47 24 51 52 11 12 26 13 27 14 28 29 30 15 31 32 17 35 36 18 37 38 19 39 40 21 22 41 42 43 44 23 45 46 24 48 49 25 50 1 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 6 11 12 26 1 1 11 7 13 10 27 2 1 12 1 14 10 28 2 1 24 9 23 25 50 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 -4.1989 -3.0685 0.4544 3.9892 4.5393 -2.1922 -2.9078 2.0898 1.8443 -1.8962 -2.4606 -2.5333 -3.6142 -2.5608 -1.1534 -2.7626 -1.1906 0.2016 0.8969 2.6186 2.9451 2.7001 2.247 2.2984 3.7141 -0.8047 -1.6868 -2.012 -4.4237 -3.2507 -3.1819 -3.0206 -1.9377 -3.2745 -0.6566 -0.5468 -1.6528 -1.8198 0.1203 0.8141 1.6041 3.2978 2.8657 3.9741 3.7368 2.0828 2.3845 1.2234 2.8854 1.6465 0.8936 1.7965 4.9089 0.8197 0.8675 -3.9679 1.681 3.2753 0.1958 2.3172 -3.052 3.6195 0.8114 2.2432 0.1114 2.4691 -1.4069 -1.9878 1.0985 -3.5165 -4.1235 -3.7148 -1.1644 -2.5857 -0.1027 1.2943 2.3176 2.5011 0.8298 3.007 0.4289 3.0751 2.9538 -1.7568 -1.8023 -0.7533 3.1582 -1.5905 -1.6874 -3.9267 -3.8155 -5.2172 -3.8743 -1.1529 -0.8857 -3.2698 -2.6332 -0.0701 -0.4131 -2.8742 1.2309 1.6242 2.014 3.5349 4.2813 1.795 1.5717 -3.0628 -1.3699 1.8585 0.3426 -0.9965 -1.2297 -0.0031 -0.2037 0.2832 0.1474 1.4867 1.122 1.4272 1.2894 -1.9009 1.2017 1.0351 -0.2526 -1.5179 -1.0682 -0.4135 -0.8499 0.2923 0.811 0.3781 0.2784 2.3983 0.7045 2.0338 0.5924 2.3425 -1.251 -1.6643 0.3997 2.1526 2.1074 0.3544 1.0169 1.9091 -1.9366 -2.3327 -1.9202 -0.696 -0.0604 0.4383 0.9523 -1.2409 -1.6802 1.1192 -0.562 0.5704 2.1801 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001476600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 34.2146 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.593 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10721379 63 17322907255262507277 12100795 323 18192723451578819544 12156800 1 11950209011854445303 12553582 1 17908144278844451726 13004483 165 17544474618788243227 13402501 40 18044117677505453651 13422730 73 17753302332748110343 14114207 22 16521541454746184216 14117953 113 17906180898716387335 14202776 33 17608659650112432756 14251757 17 16956209071409377751 19930381 70 18265066751405231521 23559900 14 18116174211082014013 238 59 18338504245183907071 3187 122 17681570443054853003 3524813 1 17318195843125840191 469060 322 17197128969772482326 4742675 86 17268907292468374732 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 474.94 7.71 6.07 2.04 0.36 3.3 -1.1 -6.24 0.92 -5.63 1.29 1.44 -0.15 2.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 938.188 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 284.4 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 138 85 111 3 208 20 52 139 44 199 193 98 215 59 183 119 64 157 83 210 100 80 102 181 161 176 68 96 165 191 38 46 39 135 184 67 69 19 48 123 127 159 103 49 10 198 16 79 171 116 15 137 94 170 126 192 207 55 75 121 155 154 141 13 31 167 101 168 65 78 23 76 131 97 125 90 4 77 74 166 73 72 162 47 12 27 118 175 177 2 43 124 202 132 81 114 14 194 143 40 70 140 87 189 26 84 60 142 7 186 29 220 158 196 213 216 188 117 11 182 6 203 45 150 221 164 120 115 25 110 201 57 17 145 50 35 148 172 5 92 211 129 122 22 206 160 56 18 53 156 180 108 37 147 106 197 205 144 214 86 8 174 136 61 99 62 195 95 21 34 153 113 30 146 107 187 209 93 163 91 217 41 112 134 178 190 109 63 71 219 218 185 169 104 151 51 24 9 149 89 88 58 173 28 42 32 200 54 33 179 130 36 82 105 152 66 128 212 133 204 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 25 1 -0.46 10 0.3 11 0.3 12 0.23 13 0.23 16 0.69 18 0.06 19 0.57 2 -0.57 21 0.3 24 0.33 25 0.66 3 -0.57 33 0.37 34 0.37 4 -0.65 47 0.37 5 -0.57 51 0.36 52 0.36 53 0.5 6 -0.73 7 -0.73 8 -0.73 9 -0.99 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 1 9 cation 1 9 donor 3 4 5 25 anion 4 14 15 17 18 hydrophobe 5 1 10 11 12 13 rings 5 6 7 10 11 16 rings 25 4 4 0 0 0 0 0 1 6