71452222 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 77 78 17 8 8 8 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 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 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 21 21 21 22 22 23 23 24 24 24 25 25 25 26 26 26 27 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 34 34 35 27 19 20 22 75 9 10 15 13 16 48 14 19 23 20 21 56 11 13 36 14 17 18 12 37 38 16 20 39 40 41 42 43 19 44 45 46 47 49 50 51 52 53 54 22 24 55 25 57 27 28 26 58 59 29 30 60 31 32 61 33 34 62 63 64 65 66 67 68 69 70 71 72 73 74 35 76 35 77 78 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 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 9 5 13 11 36 2 1 12 11 16 20 39 1 1 21 8 22 24 55 1 1 22 4 21 25 57 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 77 78 -3.1842 -3.0114 3.9146 4.1085 -1.6061 0.7809 -4.0683 3.5219 -0.3693 -2.672 0.8388 2.113 -0.4559 -4.0842 -2.0771 1.9368 -2.6907 -2.4295 -3.0805 3.2738 4.6011 4.2141 -5.1076 5.8916 2.901 7.1389 -4.8134 -6.435 2.5821 2.9448 7.4412 8.3704 -5.8463 -7.4681 -7.1738 -0.181 0.922 0.7113 2.347 -1.2628 -0.6001 -4.4582 -4.8004 -2.5743 -1.2775 2.831 1.8283 0.6933 -3.4682 -2.9638 -1.7633 -2.4406 -3.2036 -1.4635 4.7714 2.9982 5.0212 5.7228 6.1075 2.0654 6.9536 -6.683 1.6755 2.4041 3.4019 2.0339 3.0154 3.8006 7.5316 6.6665 8.3839 8.643 8.1783 9.2311 4.2029 -5.6341 -8.5016 -7.9783 -2.6491 -0.581 1.7194 -2.1657 1.4037 4.2082 0.2494 0.2464 2.1769 1.754 1.3177 2.165 3.4262 1.4213 1.347 3.4212 3.2366 0.8822 0.2125 1.3678 -0.6771 -2.119 -0.7379 -0.2163 -2.6474 -1.0824 -2.0883 -0.3202 -4.068 -2.6414 -1.0748 -0.609 -3.0212 -1.253 -2.6036 2.4672 0.4815 0.8638 2.469 4.0998 3.1948 2.2529 1.2654 2.2638 1.0971 4.0511 3.1645 5.0301 3.3846 3.9003 3.5843 -0.1858 1.0521 1.1058 -0.6487 0.1089 -2.8021 -0.1754 0.8199 -2.0149 -2.1149 0.727 -4.4499 -4.0899 -4.7577 -3.0833 -1.6231 -3.2137 -0.0536 -1.5938 -1.594 0.4147 -0.6269 -1.2564 -3.0934 -4.0773 -0.9281 -3.3298 -0.2007 2.1466 1.5152 -1.8097 -0.2715 0.4394 0.2089 -0.244 -0.3787 -1.2378 0.0107 0.0133 0.5063 -0.6686 1.107 0.8712 -1.6692 -2.489 1.2087 0.5282 0.0271 -0.384 0.1136 -0.6824 0.2491 -0.4003 -0.0739 0.21 -0.2376 1.7792 1.1014 -1.1736 -0.165 0.1188 -0.0687 -1.4195 -0.6947 1.0016 -1.0165 0.2242 1.5676 -0.0564 -1.485 1.4475 1.8134 0.7916 1.9333 1.0367 -2.4309 -0.8438 -2.1314 -2.2433 -3.2464 -2.9562 1.1078 -1.1032 -0.0961 -1.7667 -0.3866 -0.0769 -0.715 0.3627 0.2446 -1.3173 -0.0103 2.1976 2.1725 2.1527 1.487 1.6732 1.3074 -0.8956 -2.2515 -0.9756 -2.0838 -0.3112 0.1953 -0.1393 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0442463E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 102.6354 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.047 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11409948 8 18272078453905951776 117089 54 18341621403392525134 11963148 33 18336820897794421202 12107183 9 18271258123484296593 13533116 47 18199471133380590457 13560911 43 18260827107224547970 1361 2 18339360867916222235 13631057 29 18336831901410248120 13673619 4 18335140907865788733 13690498 29 18187079546751001117 14068700 675 18413111675253182449 14394314 77 18339368461613216337 14556957 393 14707477071712770581 15001296 14 18265043824527362251 15351339 4 18114171995728167690 15361156 5 18041007236715428749 18608769 82 18410008849429246886 20775530 9 18339910584916531605 23559900 14 18410847763985169641 23569943 247 18334293180775817419 25222932 49 18411978061933171126 25269216 80 16225763030739735615 2747138 104 18202281382364732176 3493558 16 10846788874288421119 404807 14 18196944279777415491 439807 62 18187081737025864666 463206 1 18335987570463137707 5309563 4 18412826880445911392 636775 8 18341903961776602436 6697151 62 18057862758902398509 7970288 3 18413390921152032342 86090 222 18335982068514936954 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 684.62 19.88 4.92 1.48 8.88 0.86 -0.2 -17.06 -1.87 -0.6 0.11 0.28 0.28 1.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1398.721 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 396 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 1 103 176 66 197 38 215 126 134 223 202 33 109 87 70 124 88 61 234 29 119 219 111 179 170 26 164 173 216 150 131 231 232 96 136 204 76 162 230 227 44 163 65 205 186 185 243 184 239 68 221 145 106 108 183 236 107 200 169 147 128 28 209 130 210 226 141 203 212 242 135 58 206 187 235 233 78 41 165 198 240 241 158 67 142 121 60 228 25 127 89 194 16 144 64 177 211 113 180 222 146 56 47 214 49 36 79 167 138 168 207 63 91 156 192 43 193 152 73 52 114 195 82 115 71 238 178 34 99 125 201 5 157 229 129 2 21 171 189 101 50 181 84 174 37 81 72 62 182 59 133 148 161 175 160 19 190 188 95 105 90 154 39 13 94 98 7 172 46 100 83 51 102 10 45 118 6 104 208 93 140 17 237 75 191 57 143 220 151 213 117 159 55 137 8 225 27 22 48 85 35 24 42 120 30 3 97 11 196 31 18 92 139 86 69 122 74 20 149 132 15 218 123 80 217 12 54 224 4 53 32 23 199 112 153 155 9 77 116 40 166 14 110 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.18 10 0.27 12 0.06 13 0.27 14 0.3 15 0.33 16 0.27 19 0.57 2 -0.57 20 0.57 21 0.3 22 0.28 23 0.12 27 0.18 28 -0.15 3 -0.57 33 -0.15 34 -0.15 35 -0.15 4 -0.68 48 0.36 5 -0.81 56 0.37 6 -0.9 62 0.15 7 -0.48 75 0.4 76 0.15 77 0.15 78 0.15 8 -0.73 9 0.27 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 14 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 cation 1 6 cation 1 6 donor 1 8 donor 3 10 17 18 hydrophobe 3 25 29 30 hydrophobe 3 26 31 32 hydrophobe 6 23 27 28 33 34 35 rings 6 5 7 10 14 15 19 rings 6 6 9 11 12 13 16 rings 35 4 3 1 0 0 0 0 1 4