53377432 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 8 8 8 8 8 7 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 1 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 22 22 23 23 24 24 24 25 26 26 27 28 28 29 29 30 30 31 32 33 34 34 22 23 21 25 31 34 32 34 15 18 25 12 21 50 9 10 26 27 11 27 13 14 35 16 36 37 17 38 39 19 20 40 17 43 44 41 42 21 24 45 22 48 49 23 46 47 51 52 53 54 55 56 57 26 58 59 28 29 30 31 60 33 61 32 33 62 63 64 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 2 1 1 1 2 1 2 1 1 1 1 18 6 21 24 45 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 4.5115 5.1128 1.1789 -6.0255 -7.8058 2.9142 2.9941 -0.8135 -1.7502 -1.2145 -2.5021 3.2465 2.3531 2.8708 3.8908 1.0368 1.3624 3.4234 4.0211 3.5386 3.9622 4.9557 4.4988 4.5033 1.5748 0.6098 -2.7909 -4.1009 -4.3349 -5.1398 -5.6122 -6.6288 -6.4243 -7.4162 4.305 2.7957 2.2049 3.1465 3.3673 4.8784 1.0511 0.8312 0.3055 0.6003 2.627 3.577 2.5271 3.0593 4.3961 2.0549 4.9708 5.9838 5.5168 4.1817 5.4214 4.79 4.1377 0.8802 0.5684 -3.56 -4.9712 -7.2281 -7.6097 -8.0292 2.6776 -1.649 1.9636 -2.0138 -0.3895 0.869 -1.9357 1.2423 0.4011 2.4991 2.5039 -3.2061 -3.4224 -4.3713 1.2712 -3.9521 -4.523 0.0356 2.794 0.7162 -1.2546 3.2106 1.2502 0.7584 1.2693 0.8008 1.237 0.8497 -0.4648 1.7972 -0.7905 0.1369 1.4413 -1.7521 -3.2516 -4.1872 -2.5185 -4.2173 -5.2854 0.8683 -5.5682 -3.9523 -3.1411 -4.7095 -0.2426 -0.3771 0.9925 3.2833 3.1807 -1.5526 4.3016 2.8814 0.8764 0.9204 0.9382 0.1665 1.7268 1.2214 -0.2913 -1.2244 2.8238 2.1686 -1.9721 -2.4196 2.8198 -1.2616 0.4857 0.883 0.895 -0.5948 -0.3593 -1.2964 -0.8361 -1.5328 -1.2106 0.2747 1.4904 -0.6319 0.3864 0.9239 -0.4564 -1.688 0.444 1.7669 -1.0841 1.5724 2.8222 -2.4781 -0.4547 -1.5339 -0.7986 -0.3659 0.0451 -0.3591 0.4528 0.4595 0.0588 1.1618 0.5525 2.1407 2.0895 -1.6799 -0.2834 0.1348 -0.5503 -1.2272 0.8286 1.5831 -2.3821 1.7702 2.0771 0.621 -0.5108 -0.3107 1.6613 1.3806 2.6605 3.8168 -1.9104 -3.3551 -2.8368 -2.5072 -1.5771 0.0541 -0.6765 0.0656 2.218 0.5453 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E799800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.3233 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.055 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 18409165481109068746 10316853 100 18334299772986113458 11070050 100 18129928087980501328 11443803 9 17460049568560785460 117089 54 17624145901120812686 1200032 147 16773512291488730008 12342043 65 18269844120606037836 12925494 130 18122339078690911737 13150687 139 17532965838177034054 13533116 47 18338802204534736653 1361 2 18114755926775475887 14400156 147 17905900180356080182 15183329 4 16153710946965844337 15347590 135 18201433731096873889 15419008 42 17678996250653918751 15475509 35 18339364071797833230 17909252 39 18266741285865217266 19301679 30 18113340787350836329 1979834 28 18334856134248069555 21133410 38 18129369549080617647 21716022 299 17978816531803593566 22149856 69 18335718143623936601 23081809 10 15574429917272775061 23559900 14 18115587015721579221 3004659 81 17386013892267843189 3178227 256 17846786183202118102 437795 51 18272653446462094404 5104073 3 18272091544280889433 5776283 40 18191044459396559492 653340 110 18052530264608800934 86090 222 18334300867828117515 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 640.47 17.73 5.14 2.07 37.17 6.17 0.65 -1.52 5.98 -6.78 1.11 -3.65 -1.12 3.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1374.197 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 352.7 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 77 182 128 75 230 35 49 212 83 87 112 92 123 109 227 91 245 10 13 172 80 125 72 186 89 168 34 73 18 166 126 33 165 209 220 199 179 28 157 148 117 239 190 219 58 23 30 111 99 88 54 59 84 195 241 68 140 26 51 25 105 118 97 2 143 180 116 57 115 22 203 238 204 19 104 110 162 200 15 211 194 222 119 100 101 228 185 90 94 62 42 156 132 151 38 56 79 3 86 192 202 47 95 217 187 170 207 61 70 213 93 149 66 14 98 236 225 39 139 181 240 193 226 158 65 232 191 106 178 160 63 145 107 188 31 184 81 164 64 216 138 237 154 82 218 221 229 153 60 171 146 150 120 141 7 78 71 113 169 108 177 44 45 17 167 67 32 43 40 69 55 175 142 24 50 163 136 243 74 130 244 20 114 36 6 52 131 48 214 4 122 37 137 234 231 205 155 242 159 12 5 144 85 173 201 27 76 46 189 233 102 135 176 96 127 198 129 8 183 223 133 9 134 224 174 103 161 16 196 215 53 206 208 197 210 121 11 21 124 29 147 235 41 152 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.56 10 -0.42 11 -0.23 12 0.3 15 0.3 18 0.36 2 -0.57 21 0.57 22 0.28 23 0.28 25 0.57 26 0.32 27 0.46 28 0.05 29 -0.15 3 -0.57 30 -0.15 31 0.08 32 0.08 33 -0.15 34 0.56 4 -0.36 5 -0.36 50 0.37 6 -0.66 60 0.15 61 0.15 62 0.15 7 -0.73 8 0.58 9 -0.71 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 11.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 3 9 11 27 cation 5 12 13 14 16 17 rings 5 4 5 31 32 34 rings 5 8 9 10 11 27 rings 6 1 15 19 20 22 23 rings 6 28 29 30 31 32 33 rings 34 1 0 1 0 0 0 0 1 2