60551529 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 16 8 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 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 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 23 24 25 26 27 27 28 28 29 29 30 31 31 33 33 33 34 34 34 25 26 19 30 33 32 34 11 12 13 15 19 50 24 26 9 10 14 35 11 36 37 12 38 39 40 41 42 43 15 16 44 45 46 47 48 49 17 18 20 51 21 52 23 22 53 22 54 55 24 56 57 25 58 27 28 29 30 59 31 60 32 32 61 62 63 64 65 66 67 1 1 2 1 1 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 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 13 5 15 16 44 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 3.2958 -1.6873 3.0632 4.8875 -3.3068 -1.6511 1.4134 -6.1259 -5.096 -5.4202 -3.9541 -4.2679 -2.1857 -7.2084 -2.7114 -1.2283 -1.3603 -0.2169 -1.2217 -0.4808 0.6624 0.5306 -0.0987 1.1388 2.0449 2.5268 3.134 2.8054 4.0493 3.3922 4.6359 4.3075 2.1197 4.214 -6.609 -5.5808 -4.6847 -5.032 -6.138 -4.3624 -3.2247 -3.8059 -4.7374 -1.6 -6.785 -7.7258 -7.955 -3.4064 -3.2325 -1.2159 -2.1362 -0.1056 -0.5849 1.4475 1.2151 -0.4725 0.1584 2.0354 2.0909 4.3273 5.3438 1.1421 2.5028 1.9755 4.7932 3.2141 4.1438 -3.0389 -2.9132 2.4015 3.2218 0.777 -2.5674 -2.1969 1.5143 1.6933 1.5356 0.6828 0.5298 -0.1587 2.5877 -1.5945 0.2494 -0.3014 1.1746 -3.1537 0.0727 1.5489 0.9978 -4.1444 -3.5138 -4.137 -1.8405 -0.5337 0.317 -0.1219 1.5795 1.1408 1.9914 1.9046 4.2956 0.5361 1.5744 2.7111 2.542 1.3044 -0.3133 0.9003 0.6335 -0.4584 -0.1161 3.5907 2.5512 2.4397 -1.8586 -1.8035 -2.8405 -1.0117 1.6139 -0.3535 2.272 1.2898 -4.9329 -4.6121 -5.1509 -0.0482 -0.7223 1.4582 1.7237 1.0253 2.6881 5.2097 4.4376 4.1052 -0.9461 2.2324 2.28 0.3498 0.1284 -0.0634 0.6128 0.45 1.5706 -0.9101 1.4437 -0.9547 0.0415 0.5234 -0.1116 -1.0648 -2.3396 -0.8062 1.1215 -3.3556 -1.8223 -3.0969 0.8812 0.2996 -0.5327 0.0117 0.1021 1.1576 -0.8664 1.2447 -0.7796 0.276 3.2272 -0.3043 0.5757 2.5471 1.543 -1.1159 -1.7064 1.6453 2.2337 -1.9403 -0.8977 0.9718 0.4041 1.4878 -0.264 0.6913 -1.0492 -0.9398 -2.6007 0.1815 -4.3492 -1.6222 -3.8879 0.2172 1.8385 -0.907 1.888 -1.7271 -1.5405 2.7672 3.7563 3.9785 -0.1476 0.1177 -1.38 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039BF16900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.5105 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.752 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18261684683914025102 10816530 23 18191873533428156192 11112241 14 18409729573702450097 11513181 2 18125449858978786262 12422481 6 17530963600641168924 12522641 24 18197502831815772545 12633257 1 18335686227183857138 13533116 47 18269837515352348717 13583140 156 18059571429740496517 13726171 33 17679043701231396460 13965767 371 17968088742326329942 14279260 333 17988381303944594598 14840074 17 17313668264595329732 15297060 5 18043839609133888390 15420108 30 17679601191812035844 15840311 113 18267026047388863821 19319366 153 18201997729486265456 1979834 28 17968385554414840829 21033648 29 18115300082348174821 394071 54 18114465582881833125 469060 322 16084437440875849094 57527293 21 17458899461822414624 653340 110 18048884283845022946 7064713 232 18188212134021624174 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 671 11.87 5.2 2.57 17.04 3.15 -0.65 -12.31 2.65 -5.44 1.78 -0.21 -1.04 0.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1414.401 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 380.5 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 203 172 170 22 144 65 204 32 180 134 129 8 39 160 157 167 46 88 118 111 165 11 76 143 97 198 192 195 98 34 148 173 116 5 49 131 17 135 25 64 37 152 217 93 197 16 63 57 99 10 187 132 166 73 66 30 208 74 19 130 78 207 133 24 79 213 156 162 128 115 175 68 84 193 181 220 196 59 154 77 125 149 113 70 201 86 47 214 95 200 101 110 138 92 164 123 20 6 218 184 40 104 107 145 2 194 179 209 140 219 72 168 45 169 44 150 75 206 96 91 33 38 119 106 103 210 189 178 205 71 109 141 212 26 61 159 81 36 15 23 112 183 43 122 186 202 89 185 171 215 60 102 190 136 174 80 121 3 55 18 151 90 14 41 42 105 54 146 216 176 211 21 100 31 48 83 94 199 56 85 139 27 35 161 62 114 108 67 137 124 52 120 28 9 191 69 126 155 51 29 158 182 13 117 82 153 7 53 163 58 142 87 147 177 127 50 188 4 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 40 1 -0.08 11 0.27 12 0.27 13 0.41 15 0.3 16 -0.14 17 -0.15 18 -0.15 19 0.57 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.24 24 0.05 25 -0.11 26 0.33 27 0.05 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 -0.15 32 0.08 33 0.28 34 0.28 4 -0.36 5 -0.81 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 7 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 acceptor 5 1 7 24 25 26 rings 6 16 17 18 20 21 22 rings 6 27 28 29 30 31 32 rings 6 5 8 9 10 11 12 rings 34 1 0 1 0 0 0 0 1 2