53377421 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 17 17 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 2 3 4 5 5 5 6 6 6 7 7 7 8 9 10 11 11 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 21 21 21 22 22 24 25 25 25 26 26 27 28 28 29 29 30 30 31 32 32 31 33 23 24 11 20 24 14 23 55 8 9 26 27 10 27 12 13 34 15 35 36 16 37 38 18 19 39 17 40 41 17 42 43 44 45 21 46 47 22 48 49 23 25 50 22 51 52 53 54 26 56 57 58 59 60 28 29 30 31 61 32 62 33 33 63 1 1 2 2 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 1 1 1 1 2 1 1 1 2 1 2 1 1 20 5 23 25 50 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 -5.989 -8.4461 4.9136 0.9122 2.6597 2.8177 -1.0874 -1.994 -1.5254 -2.8077 3.6411 3.3207 3.73 3.1136 4.3141 4.7241 4.4039 2.2455 2.7548 3.1736 0.9349 1.2538 3.7558 1.3119 4.2215 0.3434 -3.0562 -4.3486 -4.5469 -5.4083 -5.805 -6.6664 -6.8648 4.634 3.349 2.3173 2.7669 4.0383 4.1772 5.3051 4.0177 4.7156 5.7383 5.1734 3.4518 2.7183 2.0826 3.0097 3.2807 2.3742 0.181 0.529 0.969 0.6956 1.8695 3.8244 4.511 5.1429 0.5875 0.3306 -3.7318 -5.2847 -7.4812 -2.6585 -0.5539 -1.5711 1.9591 0.8969 -1.9014 1.1616 0.3021 2.4041 2.3791 1.3382 0.7798 2.8665 -3.1564 1.2743 3.3573 2.7976 -3.3799 -4.3428 0.0627 -3.9514 -4.5319 -1.2048 1.2632 0.8031 0.755 1.1105 0.6944 -0.6167 1.6012 -1.0209 1.1969 -0.1141 0.9571 -0.3139 1.0505 3.3412 3.2345 -3.1704 0.853 0.9112 4.4526 3.0556 3.114 3.2149 -4.1242 -2.4727 -4.1953 -5.2389 -0.2455 -3.1613 -4.7112 -5.5861 -3.9857 -1.5427 1.7561 0.2068 1.0155 1.1696 -0.3383 -1.3376 2.6294 1.9167 1.1242 1.1564 -1.288 0.475 -0.6182 -0.3483 -1.2663 -0.7805 -1.5124 -1.1701 0.3432 1.7318 0.3642 0.2977 2.7801 1.4135 2.7967 1.5302 -0.5878 -1.7088 0.9918 -0.3862 -1.0972 -0.4627 -2.5253 -1.5203 -0.7373 -0.2792 0.1537 -0.2655 0.6005 0.181 0.6142 0.0792 1.7208 2.0735 0.574 -0.6222 0.5591 2.5704 3.7707 1.4473 1.1239 3.5098 3.1471 2.183 2.1204 -1.642 -0.2358 -2.3865 0.8977 1.6675 -0.4616 -1.1557 -0.2897 -2.8918 -3.3984 -1.9744 -2.5031 -1.5488 0.1501 -0.5965 0.185 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E798D00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 66.3233 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 18408604738673885706 10316853 100 18334018289282331242 11070050 100 18129647716773501448 11443803 9 17460049572808292996 117089 54 17623584050773990607 1200032 147 16988278789503523112 12342043 65 18269282269990151476 12596602 18 17704077339164974915 12925494 130 18121775024952026853 13150687 139 17460626764841164830 13533116 47 18338522941598039175 15347590 135 18201151148113578897 15475509 35 18339081492882645663 17909252 39 18266178335806248962 18681886 176 17968107451599725596 19301679 30 18040719139579317705 1979834 28 18334293184405482985 21716022 299 17978535056758330598 21779490 81 16845307042503388371 22149856 69 18262816116134624289 23559900 14 18115306648920231981 3178227 256 18342730803015717682 437795 51 18273217508822731292 44426701 97 18114741513651655730 5104073 3 18272371919756593305 5776283 40 18191044459396507524 653340 110 18052249893338465014 86090 222 18333739008896648667 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 641.24 17.55 5.24 2.14 39.04 6.46 0.61 -3.23 6.35 -6.88 1.38 -3.57 -1.13 3.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1333.559 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 367 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 113 277 135 239 223 126 167 229 40 116 228 74 117 37 156 258 238 70 215 241 181 41 17 104 95 42 79 138 47 162 270 177 96 127 220 172 86 237 39 33 197 87 119 123 128 62 134 115 210 251 67 170 77 50 56 142 207 169 124 105 205 159 252 246 43 72 151 187 111 268 61 110 150 161 212 63 20 236 160 94 166 89 139 46 180 118 10 224 19 211 234 2 106 163 194 99 278 32 216 183 38 202 209 91 27 141 48 195 130 199 114 31 232 121 49 30 193 81 265 84 198 254 25 9 145 108 190 269 144 34 164 83 122 154 69 231 100 218 276 262 58 196 200 12 189 55 22 137 213 15 57 129 271 260 65 266 76 88 175 109 36 66 44 16 178 21 5 249 112 188 233 174 257 179 185 68 225 133 168 23 54 221 52 93 132 107 148 182 24 101 35 184 73 243 64 208 8 80 219 59 45 203 14 245 7 75 259 146 78 53 4 149 235 273 102 28 176 230 227 274 158 267 275 120 90 136 152 247 3 92 103 272 244 97 18 171 131 206 125 253 26 192 255 173 165 222 226 6 29 240 71 242 11 248 153 85 147 51 256 186 82 261 214 264 250 98 157 13 155 143 191 263 204 217 140 201 60 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 -0.18 10 -0.23 11 0.3 14 0.3 2 -0.18 20 0.36 23 0.57 24 0.57 26 0.32 27 0.46 28 0.05 29 -0.15 3 -0.57 30 -0.15 31 0.18 32 -0.15 33 0.18 4 -0.57 5 -0.66 55 0.37 6 -0.73 61 0.15 62 0.15 63 0.15 7 0.58 8 -0.71 9 -0.42 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 3 acceptor 1 4 acceptor 1 6 donor 3 8 10 27 cation 5 14 18 19 21 22 rings 5 7 8 9 10 27 rings 6 11 12 13 15 16 17 rings 6 28 29 30 31 32 33 rings 33 1 0 1 0 0 0 0 1 2