54007638 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 16 16 8 8 8 8 8 7 7 7 7 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 2 2 2 2 3 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 12 13 13 14 14 14 15 15 15 16 16 16 19 20 20 21 22 23 24 24 25 25 26 27 27 27 28 28 28 13 18 4 5 8 19 17 21 27 22 28 17 39 18 21 18 22 19 25 13 14 15 16 17 29 30 31 32 33 34 35 36 37 38 20 24 40 23 23 41 26 42 26 43 44 45 46 47 48 49 50 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 2 1 1 2 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 1 1 1 1 1 1 13 1 12 17 29 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 -1.9159 -0.5296 -1.423 -0.7175 -0.7734 2.8068 1.9911 -1.4032 0.6364 0.2216 1.5208 -4.0707 -2.5235 -4.5528 -4.786 -4.5319 -1.7359 -0.162 1.1317 1.9405 1.9552 1.5533 2.4764 3.2321 2.7826 3.669 2.2132 0.9947 -2.2308 -4.3253 -5.6407 -4.1085 -4.4351 -5.8693 -4.633 -4.1811 -5.6253 -4.1559 -1.7351 1.5956 3.5407 3.896 3.0736 4.6707 3.0163 1.674 1.5519 1.4987 0.3162 0.4389 -2.2668 2.933 0.325 4.0356 3.1131 -2.1639 -1.5496 1.5699 -2.1947 -1.8817 2.2268 -0.4322 -0.6423 -0.5317 -1.5495 0.9261 0.4261 -2.0939 2.3532 2.0623 -2.0652 -1.762 -1.8457 1.613 1.7875 1.4703 -2.3903 -1.4722 -0.5896 -1.5013 -0.4038 0.2491 -1.5778 -1.3812 -2.5412 1.0591 1.0034 1.7618 1.5995 2.1711 -1.7512 1.3715 1.6908 1.1195 -2.4428 -3.3433 -1.5623 -1.2986 -0.6317 -2.4126 0.3573 0.2627 1.6925 -0.6603 1.6809 1.9662 -2.6636 -0.2897 1.1512 -1.2021 -1.1944 -0.1702 -0.2468 1.2948 -0.9627 -0.7355 0.5107 0.0713 0.0941 1.1809 0.898 -1.383 -0.3608 0.9289 -1.4002 -0.3835 3.2396 -3.6764 -1.3034 1.7486 1.3524 1.9208 -2.0005 -0.988 -0.5254 -1.7647 -0.7445 -0.1366 -1.2623 2.2027 -0.5356 1.7535 -2.441 -0.6036 3.9807 3.2577 3.5166 -4.6318 -3.4951 -3.7532 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0338175600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 63.1353 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.769 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 17682413781594973108 11578080 2 17314487271750774518 12422481 6 18195498503211025984 12592029 89 18190180281573988859 13140716 1 18266744580564257537 20600515 1 17548408216489707056 20691752 17 17968111797447004805 20715895 44 17975395937960109301 20764821 26 18117547441054874117 20905425 154 18411981330197340188 21315764 371 15696847385613745751 21421861 104 18263653865857422697 23419403 2 17244384596713399206 23557571 272 17767673967308722251 23559900 14 17987800692252929999 238 59 18198357327484169260 3052486 1 17904482905007899954 3298306 158 18265325291388450013 35225 105 17469059099254649878 460360 51 18187366468342380889 6287921 2 17489319533557619775 70251023 43 18269009591402160131 81228 2 17764593123301500803 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 534.66 6.92 4.32 2.53 7.85 2.14 0.81 -0.07 -0.07 -2.14 -0.73 -1.96 -2.06 -0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1083.529 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 314.7 Conformer RMSD 7 2011.09.13 1.2 Diverse Conformer ID List 6 2012.02.08 1 116 130 70 204 103 112 179 118 95 152 48 190 187 110 140 193 164 181 91 143 28 50 119 90 111 71 19 154 163 69 182 85 77 123 160 191 169 37 122 114 109 150 141 128 74 166 61 138 59 120 54 23 144 6 139 153 47 102 100 55 20 104 188 131 98 67 145 147 183 99 202 142 126 189 177 46 186 168 185 12 82 176 51 203 195 201 18 134 64 173 39 184 115 180 205 127 79 170 92 155 107 36 151 206 175 97 53 87 174 34 113 125 132 22 84 101 52 167 196 24 73 65 8 192 148 194 76 38 7 146 200 165 88 56 149 157 75 124 81 133 72 31 108 135 45 96 199 16 197 178 10 129 62 68 17 86 171 13 137 43 156 29 207 93 57 3 58 106 172 66 30 136 83 117 42 60 32 40 158 2 105 33 162 44 198 94 159 161 78 41 25 49 15 121 4 11 21 5 63 80 35 89 9 27 26 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.33 10 -0.62 11 -0.62 13 0.29 17 0.75 18 0.72 19 0.3 2 1.45 20 -0.15 21 0.39 22 0.39 23 -0.15 24 -0.15 25 0.16 26 -0.15 27 0.28 28 0.28 3 -0.57 39 0.42 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.65 6 -0.36 7 -0.36 8 -0.79 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 11 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 3 9 10 18 cation 4 12 14 15 16 hydrophobe 6 11 19 20 24 25 26 rings 6 9 10 18 21 22 23 rings 28 1 0 1 0 0 0 0 1 2