59248796 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 17 8 8 7 7 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 32 2 33 2 34 2 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 9 10 11 12 12 12 13 13 15 15 16 16 17 17 18 18 19 20 21 21 21 14 6 12 9 21 8 19 14 19 9 10 8 11 14 10 11 22 23 13 24 25 15 16 17 26 18 27 20 28 20 29 30 31 32 33 34 1 1 1 1 1 1 2 2 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 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 5.4148 -1.2329 0.3136 2.7054 4.8894 0.1275 2.8997 2.1303 0.8999 0.7438 2.2876 -1.9501 -3.4222 4.2812 -4.1223 -4.0907 -5.4909 -5.4592 4.0534 -6.1593 1.1809 0.1885 2.9257 -1.7086 -1.7237 -3.6126 -3.5564 -6.0359 -5.9797 4.5105 -7.2248 0.5448 1.7812 1.7944 -1.1895 -0.3468 -2.6558 2.3302 1.3121 -0.2711 -0.0602 1.1148 -1.4272 0.9838 -1.3256 0.8858 0.5964 0.1111 0.4427 0.481 0.1738 0.2121 2.3628 0.0584 -3.7886 1.9171 -2.2008 1.489 1.4621 0.5278 0.5959 0.0535 0.1216 3.3449 -0.1513 -4.68 -3.8289 -3.837 0.0257 -0.0252 -0.0044 -0.0095 0.0106 -0.0162 0.0026 -0.0081 -0.0054 -0.0174 0.004 -0.0356 -0.0121 0.0118 -1.2087 1.2066 -1.1867 1.2288 0 0.0321 0.007 -0.0285 0.0125 0.8499 -0.9425 -2.1648 2.146 -2.1184 2.1778 -0.0011 0.0494 0.0063 0.9223 -0.8992 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0388109C0000000D Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.3786 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.558 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17822288050296756704 10090160 65 18411417310849562801 10411042 1 17906453221661953166 10693767 8 18058730179013574662 11045977 3 17967820465409372627 11421498 54 17560526101263661571 11578080 2 17129847573358640378 12107183 9 17479185159270589793 12236239 1 17775284958900776049 12403259 415 18040712558834930269 12616971 3 18131068234183133413 12730499 353 18335425668428858939 13009979 54 17414718657329058394 13533116 47 17846499206509437730 13583140 156 16444164560644342509 13631057 29 18056752351253569471 13836976 161 18407761438982220606 13862211 1 18338795607581378170 14528608 73 18341891913739559709 15475509 35 16515949395117455024 17138139 8 17628605804520514135 17844677 252 18409170983051644237 19489759 90 16008744715452189589 200 152 18272084985891883577 20028762 73 18201997699279427166 204376 136 18410013277440061655 20645477 70 18334571296312206347 21033648 29 18041543815638393485 21033650 10 16413824593906683176 21054139 6 18272358819958537151 21236236 1 18267021833472376523 21267235 1 18339930316592440158 21623969 137 18335712654328522147 21709351 56 18340765940618027517 23402539 116 17346877836660335337 23536379 177 16056884610964112724 23557571 272 16950844700696821213 23558518 356 17540527355207737592 23559900 14 16950565415926876523 3060560 45 18410292497838666510 3178227 256 18335427846314778066 335352 9 18411139148094503894 33824 294 18408322159578817018 34797466 226 14979676653783051697 42630746 31 18342459218568234078 465052 167 17895194372800493722 474 4 18412263956172343681 474229 33 18409167735839635763 5104073 3 18338230587184481322 542803 24 17561367283783589169 59755656 215 18187645760715776935 633830 44 18202294597182491029 8272917 22 18341616971033501431 9999458 23 18040435508191161134 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 412.34 13.56 2.58 0.89 12.01 2.13 0.01 -3.26 0.12 -3.79 0 1.4 -0.07 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 894.291 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 226 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 13 59 49 40 32 42 69 53 29 16 68 57 27 36 44 25 72 58 30 71 47 6 61 26 15 50 65 56 5 54 60 2 34 28 18 1 39 31 17 23 63 73 8 66 19 74 20 24 7 70 45 67 62 43 9 64 11 3 12 21 4 46 38 14 41 51 35 37 22 48 33 55 10 52 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.18 10 -0.15 11 -0.15 12 0.42 13 -0.14 14 0.49 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.47 2 -0.36 20 -0.15 21 0.28 22 0.15 23 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 4 -0.62 5 -0.62 6 0.08 8 0.31 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 5 acceptor 3 4 5 19 cation 6 13 15 16 17 18 20 rings 6 4 5 7 8 14 19 rings 6 6 7 8 9 10 11 rings 21 0 0 0 0 0 0 3 1 1