53301042 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 79 80 8 8 8 8 8 8 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 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 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 16 16 16 18 18 19 19 20 20 20 21 21 21 23 23 24 24 25 25 26 26 26 27 27 28 28 28 29 29 30 30 31 32 32 33 33 34 34 35 36 36 37 37 38 39 39 41 41 41 42 42 42 17 26 15 17 22 38 41 40 42 13 15 21 22 28 59 10 11 13 17 12 43 44 14 45 46 15 20 47 18 16 48 49 19 50 51 19 52 53 54 22 55 56 23 57 58 24 25 27 30 29 60 61 62 63 31 32 33 64 65 31 66 34 67 68 35 69 36 37 35 70 71 38 72 39 73 40 40 74 75 76 77 78 79 80 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 9 10 11 13 17 1 1 12 10 20 15 47 2 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 79 80 1.0493 -1.5652 -1.2157 3.0595 4.8845 5.9419 -1.8191 3.2143 0.0744 0.5772 1.1714 0.4057 -1.273 1.0785 -1.0825 -0.1587 -0.1357 -1.9254 -1.4599 1.0589 -3.231 2.5408 -4.1473 -5.383 -3.7237 0.9951 -6.2006 4.6398 -4.5276 -5.8253 -5.7583 -7.4362 4.9855 -7.0558 -7.8598 4.776 5.5153 5.096 5.8356 5.6259 4.3399 4.9181 0.0209 1.6252 1.2077 2.1526 0.8401 1.1547 1.9593 -0.0531 -0.1978 -2.8592 -2.2326 -1.415 0.5859 0.9331 -3.3068 -3.5166 2.7046 -2.7952 0.6641 0.3284 2.0025 4.9926 5.1342 -4.2016 -5.2542 -6.3711 -8.0811 -7.3888 -8.8181 4.3604 5.6818 6.2478 4.2325 3.338 5.021 5.3214 4.6064 4.0571 1.1452 -3.4883 1.4791 -3.5616 2.0418 2.6419 -1.1688 -2.931 0.2375 -1.1309 0.8929 -2.1931 0.121 2.4034 -2.3634 2.8745 1.0273 1.2195 2.6436 -3.5044 -1.3076 -3.3464 -0.6725 -0.1147 -0.6533 1.8736 0.4708 -2.698 -0.0777 -0.1251 0.4812 1.0286 -1.279 0.4338 1.0095 -0.2616 -0.9779 1.0568 0.3407 1.358 1.6491 3.4257 -1.4346 -1.0531 0.3909 0.7181 -1.8611 2.9422 2.7058 3.9517 2.3984 1.1333 3.2461 3.0432 -3.8928 -4.2736 -0.8896 -2.3621 -2.807 -1.1126 2.9004 1.3715 1.8997 -2.9334 -3.3993 -0.0709 -0.5745 0.9241 1.4837 0.4159 1.4435 -0.5569 -1.7601 0.5681 2.5578 1.2201 0.9863 4.4224 2.9781 3.5228 2.2236 -0.6727 1.9158 1.5165 -1.9245 0.575 -0.6352 -0.7149 0.2849 0.7925 -0.596 -0.2755 -0.439 -0.8375 -0.5195 -1.5902 1.5598 -0.8859 -0.8324 0.1575 -1.0136 0.4244 -0.008 -0.3743 1.3212 3.4543 0.6216 -0.748 2.3005 -1.7073 1.9544 0.2552 -0.3999 -2.0533 -1.0739 -1.331 0.8548 -1.0073 1.1783 0.2473 -3.1828 1.1851 1.693 1.1064 -1.5718 -0.1371 -1.2252 0.1143 -1.4175 -1.7711 -2.5782 -1.4316 -1.3301 0.1828 1.0682 -0.6148 -2.0215 -1.0999 -1.5842 1.6476 3.2717 4.1617 3.8779 -1.7586 -0.0657 3.3365 -2.5131 2.7368 1.0041 -3.0871 -1.3439 -2.2887 1.5905 2.1577 -3.7844 -3.0761 -3.7273 1.3835 2.1343 0.516 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032D4F3200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 144.7885 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.865 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18343300414216054088 11135609 187 18268708484303909024 12422481 6 18189353289457584165 12788726 201 17703247117259018458 13560911 43 18189331282978856074 13617811 41 18410003347465767021 14068700 675 17203038591980605539 14117953 113 18408326584365563630 14295345 954 18334014965152003165 14394314 77 18410291453655588149 14725015 67 18041835109305416330 14790565 3 18272377425345244131 14840074 17 18410581677448759118 15183329 4 17775007899002869661 15276724 80 18339919312284815823 15840311 113 18272661108198616019 19319366 153 18411975832634738374 20715895 44 18408317813757845782 21583282 1 18409728473679107135 23559900 14 18334853914572955787 3633792 109 18271517620970466925 394071 54 18412267224737537870 552612 73 18339072667173901297 6328613 192 18201718453532485427 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 819.16 17.7 3.91 2.37 15.18 1.95 0.71 -5.41 -3 -5.79 -0.15 -0.01 -1.52 -0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1775.366 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 443.1 Conformer RMSD 7 2011.04.04 1.4 Diverse Conformer ID List 6 2012.02.08 1 102 140 165 153 42 17 125 78 111 147 79 103 86 70 177 109 194 131 137 31 124 20 45 105 205 208 127 129 145 73 170 188 214 11 179 16 88 52 220 134 180 162 27 36 204 135 154 2 83 114 106 199 61 100 3 168 198 101 19 84 119 68 58 18 77 95 126 128 98 164 219 66 23 171 222 176 89 34 200 121 7 174 54 97 182 80 217 132 133 183 30 218 138 35 149 47 130 59 14 148 99 118 186 158 69 192 189 25 221 117 116 181 43 110 41 216 203 44 92 202 40 33 213 122 50 150 120 87 38 24 75 8 82 187 178 10 22 209 74 21 136 151 211 62 49 96 157 156 152 159 201 46 113 85 142 163 141 212 139 215 91 64 191 71 65 60 81 184 28 13 15 172 76 29 193 195 210 9 93 144 206 72 155 115 197 55 108 53 112 160 196 104 63 143 12 90 26 94 37 161 4 107 207 48 57 169 190 166 67 167 123 39 175 146 5 51 185 56 173 6 32 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 48 1 -0.43 12 0.06 13 -0.03 15 0.57 17 0.66 18 -0.29 19 0.14 2 -0.57 20 0.06 21 0.44 22 0.57 23 -0.14 25 -0.15 26 0.28 28 0.44 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.08 39 -0.15 4 -0.57 40 0.08 41 0.28 42 0.28 5 -0.36 52 0.15 59 0.37 6 -0.36 60 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.47 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 8 -0.73 9 0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 6 23 24 25 27 29 31 rings 6 24 27 30 32 34 35 rings 6 33 36 37 38 39 40 rings 6 7 9 10 12 13 15 rings 7 9 11 13 14 16 18 19 rings 42 2 2 0 0 0 0 0 1 4