71505434 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 8 8 8 8 8 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 2 2 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 22 22 22 23 23 23 8 34 13 18 11 13 21 23 7 8 24 25 9 26 27 11 13 10 28 29 12 30 31 14 15 32 33 16 17 35 36 37 19 38 20 39 22 40 41 21 42 21 43 44 45 46 47 48 49 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 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 8 1 6 11 13 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 -1.2446 0.9207 -0.1006 0.8521 4.0453 -1.462 -2.6308 -0.4779 -3.5913 -4.8003 0.1899 -5.7602 0.5123 1.2104 -6.98 0.8116 2.5619 1.8142 1.764 3.5145 3.1155 2.1674 3.5681 -1.8829 -0.9305 -2.2491 -3.1991 -3.9453 -3.0439 -4.4499 -5.3457 -5.2234 -6.0979 -0.6453 -7.5631 -7.627 -6.6831 -0.2374 2.8832 1.328 2.7238 1.3853 4.5657 2.6377 1.2655 2.8515 2.918 3.0884 4.441 2.4765 2.1587 0.4894 3.6576 -3.0111 1.0095 0.2502 1.6251 -0.372 -1.0553 0.5742 -1.6753 2.5996 -0.3754 -2.3292 -1.606 -0.0306 3.026 -2.4917 -0.9163 -2.1468 2.3944 -4.2517 1.811 0.3327 -0.544 0.9362 0.4101 -1.1017 -1.8365 -0.3222 -2.4247 -0.8998 2.851 -1.5989 -2.7539 -3.1358 -1.888 0.9256 3.9936 3.1727 -3.4303 -0.642 1.4171 2.2239 3.0321 -4.1014 -4.8552 -4.8139 1.5233 -1.1941 2.7597 0.5487 -0.4717 -0.356 0.2932 0.6614 -0.7279 -0.0826 1.5654 -1.1017 0.0313 1.0271 -0.4711 0.5054 1.0454 -1.8995 0.0016 0.5417 0.0198 -3.2292 -0.9901 -0.9778 -1.0358 0.9441 0.933 -1.4109 -1.3371 0.6032 0.5245 -1.6955 -1.7997 2.192 0.0987 -1.2449 0.2066 0.4888 1.45 -2.0667 -1.3065 -0.3881 0.5583 -3.078 -3.8263 -3.796 -1.8588 -0.2121 -1.3378 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0443161A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 49.7648 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.62 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11045515 52 18043253431221804868 11488393 25 18043828682098894083 12617007 42 18187072971176682379 12623949 98 17704076157443015726 13149001 5 17241347831227478033 13533116 47 18198898305625023211 13836976 161 18044087076068970685 13955234 65 18127122207531688537 14863182 85 18197485427769551312 17492 54 17895203250423924556 17909252 39 18338234972472898337 1813 80 18335134254939854387 20388580 30 18408884044765152551 20645477 70 18116981373281762347 20775530 9 18271512101368416247 21304303 94 18126018284540197479 21344244 246 18261964050029943686 21475661 188 8718538445699760915 238 59 17750812114572580076 239999 70 17677880409502362907 26353 1 17896039840980521364 46194498 28 17967805098649539871 6669772 16 17910675698283361412 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 443.98 9.68 4.83 2.04 22.85 0.6 -0.67 12.12 -4.15 -5.47 -2.26 -1.32 -1.78 -1.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 890.792 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 261.3 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 46 9 121 126 51 254 60 122 190 103 36 207 179 196 173 146 163 134 23 184 73 228 201 7 74 53 49 238 204 5 208 239 8 226 155 56 243 250 61 193 62 79 137 174 161 138 82 67 19 205 102 131 176 130 76 147 192 231 115 217 169 37 198 65 166 41 171 148 248 69 64 4 244 77 22 213 70 216 11 66 113 63 25 92 236 237 214 107 218 199 44 212 59 202 94 233 106 15 54 145 50 136 157 209 117 178 75 58 154 197 100 241 99 168 6 84 141 227 90 224 185 232 133 14 252 175 246 195 98 32 39 221 194 18 255 96 220 20 105 13 78 222 152 215 81 183 40 235 43 182 150 86 108 12 42 45 251 104 129 2 165 203 80 151 88 187 3 191 245 186 180 230 170 128 17 225 118 35 240 47 149 229 249 172 10 140 188 142 111 158 29 30 89 223 52 189 247 93 87 167 83 109 114 200 97 242 144 125 95 72 57 160 162 135 110 139 24 120 153 127 119 177 91 210 219 234 143 123 71 124 21 16 132 28 31 27 68 33 253 26 181 85 206 116 38 112 211 159 48 156 101 55 164 34 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 21 1 -0.68 11 0.42 13 0.66 14 0.09 16 -0.15 17 -0.15 18 0.28 19 -0.15 2 -0.43 20 -0.15 21 0.08 23 0.28 3 -0.57 34 0.4 38 0.15 39 0.15 4 -0.57 42 0.15 43 0.15 5 -0.36 8 0.4 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 6 7 9 10 12 hydrophobe 6 14 16 17 19 20 21 rings 23 1 0 1 0 0 0 0 1 1