56172626 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 17 8 8 7 7 7 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 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 19 19 19 20 20 20 22 22 23 24 24 25 25 26 26 27 23 17 21 9 12 19 8 17 48 21 22 53 9 10 17 28 13 14 29 30 31 11 32 33 12 34 35 36 37 15 38 39 16 40 41 18 42 43 18 44 45 46 47 20 21 49 50 51 52 23 24 25 26 54 27 55 27 56 57 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 2 1 1 1 1 2 1 1 7 9 10 17 28 3 1 19 4 20 21 49 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 -2.8648 3.4738 -0.2922 2.1464 1.5304 -1.1698 3.0086 1.0308 1.8667 4.3449 4.5819 3.3919 0.1714 0.2581 -1.1792 -1.0926 2.7135 -1.9338 1.0273 1.3115 -0.2135 -2.4405 -3.3009 -2.8247 -4.5457 -4.0695 -4.93 3.0784 1.9027 0.9512 1.7026 5.168 4.3603 5.4901 4.7533 3.3113 3.6409 -0.0054 0.7024 0.8534 0.0874 -1.0272 -1.7854 -1.6381 -0.9446 -2.2195 -2.8624 0.9944 0.8896 1.7 0.384 2.0099 -0.9562 -2.2256 -5.2278 -4.37 -5.8989 -1.2975 2.2769 -2.2343 -2.0408 2.1618 -1.9498 0.2796 3.4895 -0.6512 -0.1897 -1.6568 -2.5233 3.4985 4.0515 2.8119 3.3639 1.6712 3.3956 -2.9098 -4.3348 -2.3332 -1.3779 -1.0383 -1.153 -0.4735 -0.5881 -0.2484 0.2998 4.132 -0.2982 -0.5764 0.4191 -0.074 -2.0095 -1.7584 -2.5399 -3.537 4.5387 3.0143 3.9554 5.1242 1.7366 2.9179 3.8614 2.3244 4.4311 2.8355 1.5884 -2.9269 -4.3675 -4.9202 -4.8574 -2.0849 -1.3837 -0.2023 -0.4117 0.1919 -2.8235 -0.9387 1.783 0.2474 0.338 -0.3755 0.2815 0.058 -0.1419 -0.2907 0.0496 -0.3653 -1.2107 1.2562 -1.0072 1.4557 -0.1879 0.1834 -0.1161 0.3443 0.5616 -0.1282 -1.1721 1.1936 -0.8942 1.4716 0.4278 1.3779 -0.1175 0.3373 -1.2266 0.1027 -1.3827 -0.4523 1.1289 -1.4602 -0.037 -1.5131 -2.039 2.1723 1.0989 -0.8524 -1.914 2.2659 1.771 -0.0388 0.3414 0.9804 -1.2052 1.3691 0.344 -0.317 -1.3609 2.0615 -1.696 2.5005 0.6443 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0359205200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 51.2301 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17906732502041335161 10119406 146 15891097692245113039 10670039 82 18191888746840466430 11578080 2 17198506327362291154 12156800 1 17622485690085640620 12422481 6 17909861780848519801 12539773 59 17631465625494322443 12553582 1 18339365287342461416 12788726 201 18409736136602239474 13122387 1 16969420712908157417 13140716 1 18120653789146994314 13402501 40 18187642544085796701 14114211 80 18049189909274782517 14466204 15 17762048144920830856 14790565 3 17615696567084473020 150020 26 17901120924957320681 151778 21 17828498194875330469 17093844 170 18338228379640310544 17138139 8 17332195894612455461 17921350 177 16955312209350681957 19930381 70 18193836174911178403 20567600 299 18126846229438097448 20621476 13 18266737068043834313 20764821 26 18337114445227153960 21641784 216 18116173099012207980 21860390 5 18271534198953561910 22113638 7 18267583692202826666 238 59 17758638472983463679 25265897 201 17557457501907819583 3014063 31 18410292484442106893 3052486 1 18191015700031651482 338550 245 18263657168566122517 35225 105 17762041147949393333 3524813 1 17967802860438977943 354706 35 17398638669430283157 469060 322 17024608697704313021 474 4 18411418448974380339 6438718 38 17768802079102616911 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 530.84 8.04 6.04 1.56 0.97 4.18 0.54 -3.95 0.75 -1.77 -0.81 1.74 -0.1 -0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1094.01 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 303.1 Conformer RMSD 7 2012.01.18 1.2 Diverse Conformer ID List 6 2012.02.08 1 210 203 217 150 225 105 16 29 191 192 219 114 71 76 24 121 25 200 204 212 193 84 169 180 31 57 37 206 98 20 157 183 50 165 172 141 30 146 156 124 10 75 220 45 208 26 184 54 127 174 147 134 131 80 185 135 139 211 22 92 74 106 197 158 64 99 68 79 118 113 34 199 48 168 65 125 96 27 190 194 108 12 117 112 188 126 160 14 186 182 151 227 55 132 86 43 102 90 136 9 13 42 164 104 181 123 100 154 167 56 47 72 187 189 149 32 52 166 111 11 163 119 110 115 216 223 82 209 178 137 130 87 145 38 109 129 63 41 35 177 85 159 173 36 207 201 59 28 58 120 77 215 155 46 53 89 122 148 152 202 17 97 67 33 88 128 81 21 171 107 198 62 39 205 60 23 78 44 66 7 144 214 103 222 19 138 40 15 162 91 69 176 179 61 51 4 101 175 49 195 83 153 73 133 142 143 93 196 70 170 116 161 226 3 140 94 8 224 5 2 221 18 213 218 6 95 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 25 1 -0.18 12 0.27 17 0.57 19 0.33 2 -0.57 21 0.57 22 0.12 23 0.18 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 4 -0.81 48 0.37 5 -0.73 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.55 7 0.06 8 0.3 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 22 23 24 25 26 27 rings 6 4 7 9 10 11 12 rings 6 8 13 14 15 16 18 rings 27 2 0 2 0 0 0 0 1 6