68665668 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 8 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 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 2 3 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 16 16 17 18 19 19 20 21 21 22 22 22 23 23 24 25 25 26 26 27 27 28 28 29 30 30 31 31 32 32 33 33 34 35 35 36 36 37 14 16 15 19 15 24 13 20 22 9 49 50 20 33 9 10 38 39 15 40 11 12 17 41 18 42 16 43 44 17 18 45 46 47 48 21 23 26 24 25 51 52 53 28 54 27 29 55 30 56 31 32 29 57 58 34 59 35 60 36 61 34 62 63 37 64 37 65 66 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 9 6 8 15 40 1 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 4.1589 -1.8648 -3.5699 -4.8642 4.9512 -3.081 4.2966 -0.9735 -1.9779 0.3966 1.3566 0.701 5.7377 2.9255 -2.5895 4.84 2.6211 1.9656 -2.3497 4.2416 -3.3257 4.9116 -1.843 -3.867 -3.7951 3.5213 -3.2621 -2.3123 -3.2883 2.8121 -3.8205 -2.1373 3.5945 2.8443 -3.2542 -1.5709 -2.1293 -1.3478 -0.853 -1.5174 1.1322 -0.0322 6.2958 6.4931 4.1385 5.452 3.3478 2.198 -3.7139 -2.7181 5.5013 5.3407 3.8898 -1.0821 -4.5555 3.4675 -1.9174 -3.6535 2.2342 -4.6961 -1.6725 3.6517 2.2981 -3.6887 -0.6948 -1.688 -2.0162 -1.1489 -2.7423 0.3531 0.597 -3.2906 2.0307 -3.9057 -2.7783 -3.4037 -3.1617 -3.1799 -0.2129 -2.4722 -2.2631 -1.1925 -2.6959 -2.7141 -0.5968 1.7167 0.3994 0.2305 -1.0529 0.8908 0.9396 2.4361 2.0412 -0.5127 0.4837 3.5495 2.4719 2.6843 3.1192 3.9044 3.5458 3.758 4.1888 -4.5821 -4.5337 -1.9466 -3.3357 -3.3833 0.4062 -0.7753 -0.6247 -1.8305 -2.5487 -2.544 -2.527 -3.6403 -0.6733 1.0202 0.0021 -1.8255 1.7165 2.1979 -0.8673 0.9044 4.1399 1.9884 2.3787 3.353 4.7676 3.8812 4.2587 5.0247 -0.1476 -0.1262 -0.2618 0.4665 -0.8395 2.4026 0.9294 1.3146 1.5877 0.9242 1.9067 -0.4186 0.0613 0.2039 0.2945 0.7979 1.5465 -0.7788 -1.3142 -0.3844 -1.2945 -2.2558 -2.5311 -0.035 -2.4918 -1.3244 0.6998 -3.7285 -3.7088 -0.888 1.9032 0.1833 1.3165 0.4561 2.5903 0.8702 2.0737 0.534 2.2086 2.1338 2.9557 -1.1928 0.7741 -0.5015 1.4218 1.4459 2.3399 -1.8265 2.6391 3.2887 -2.4482 -2.8823 -2.5792 -2.5611 -2.4896 -2.3795 -4.676 -4.641 -1.5928 2.3279 -0.7491 2.3745 0.8189 3.5275 0.4686 2.6085 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0417C14400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 128.7428 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.823 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 18270134413520092449 10439779 11 18338790123087210698 10815517 723 17620185443895995946 10842077 115 17976515519722094060 11059048 146 18337409200680587276 14279260 333 18269286669044471406 150020 26 16384256828139797283 15274700 34 12785551053373100154 15406563 228 18114755953342469100 15968369 153 18059570329922842595 16067690 210 18130785629329453924 20764821 26 18337399343440532104 21133410 62 18042125358204136309 23398203 216 18264791924774157705 325973 47 18267588103271799392 44344687 77 17336722979601126775 463206 1 18339652122913241512 469060 322 16298683766764302267 50080093 196 18196644090815481418 50150288 127 17772501029476562633 5252454 2 17967824838092723062 66674814 147 18336257943439979288 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 723.02 11.04 6.71 3.1 9.38 1.43 -2.33 4.8 -1.43 0.39 4.96 -3.65 0.14 -2.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1560.698 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 393.6 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 55 179 97 108 50 52 142 156 63 145 203 155 53 103 219 209 215 8 85 5 120 79 178 44 51 218 9 158 162 88 198 146 126 124 114 81 193 94 19 2 147 101 176 166 201 31 91 189 200 39 84 167 132 160 33 211 137 18 46 217 25 213 153 226 23 78 6 125 66 104 199 216 95 206 129 177 64 190 113 73 48 116 71 93 140 130 77 135 96 7 223 149 224 90 202 138 105 181 67 35 182 148 174 127 13 197 225 139 65 20 168 210 42 21 208 169 98 128 205 112 45 196 175 164 118 183 76 150 191 165 10 117 24 16 184 40 212 99 222 173 141 119 61 62 92 106 171 30 192 131 136 180 37 89 68 86 109 82 161 57 185 4 29 172 58 100 122 207 56 36 143 107 47 186 159 134 115 69 221 152 32 214 54 121 11 195 123 74 194 49 188 59 204 157 27 38 102 133 34 83 15 163 75 28 170 72 154 80 43 227 110 87 26 3 70 111 220 151 17 144 60 41 14 22 187 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 56 1 -0.36 10 -0.14 11 -0.15 12 -0.15 13 0.37 14 0.08 15 0.66 16 0.28 17 -0.15 18 -0.15 19 0.08 2 -0.23 20 0.41 21 0.09 22 0.37 23 -0.15 24 0.4 25 -0.15 26 -0.15 27 0.09 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.16 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.57 41 0.15 42 0.15 47 0.15 48 0.15 49 0.36 5 -0.84 50 0.36 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.99 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.62 8 0.14 9 0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 1 7 acceptor 6 10 11 12 14 17 18 rings 6 19 21 23 25 28 29 rings 6 27 31 32 35 36 37 rings 6 7 20 26 30 33 34 rings 37 1 1 0 0 0 0 0 1 1