5322246 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 8 8 8 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 2 2 3 4 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 11 11 12 12 14 14 8 13 15 27 13 5 7 16 17 6 9 8 10 11 18 19 12 13 20 14 21 22 23 24 15 25 15 26 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 2 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 0.6983 4.1603 -0.9496 -2.3461 -1.2957 0.1102 -2.9294 1.0648 -1.6153 0.5557 -4.0095 2.421 -0.6198 1.912 2.8431 -3.1618 -1.9795 -2.1435 -3.3606 -2.645 -0.1273 -3.6061 -4.8328 -4.418 3.1384 2.2273 4.2711 -2.0604 1.2221 -3.6457 0.9121 -0.1231 0.2795 1.4784 -0.7052 -1.4191 1.6036 2.5081 -0.4088 -2.4696 1.9163 0.9117 0.4462 1.707 1.9507 0.6749 -1.7502 2.4265 3.3464 2.0634 2.9051 -1.1996 2.9529 2.1823 -0.1705 -0.2214 -0.1489 0.6312 0.3534 0.2123 -0.6581 -0.0461 0.2299 0.3226 -0.3647 -0.1937 -0.0422 0.177 -0.0809 1.203 1.2895 -1.2593 -1.2677 0.3264 0.5113 0.2123 0.2035 -1.2993 -0.3944 0.2653 -0.1122 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051360600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 39.5975 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.398 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18265331699210493863 10608611 8 18197779019155387712 10693767 8 17626657207532751943 10967382 1 18194966231797503464 11206711 2 18196939000555285270 11471102 20 18122058711377653821 12138202 97 18410858793165253940 12500047 106 18411415142033899328 12654215 9 18047470032692383629 12730499 353 18264493880520837905 13140716 1 18266184937176510979 13380535 76 18411979143837154443 14817 1 8803655935883681771 15279308 100 18410298012291876772 16945 1 18195244648926440898 17134986 127 18336546019111322229 18186145 218 18271817765320882041 18219364 16 18338532845513393609 20645477 70 18048027477183566293 20820808 20 18267861684024539393 21499 59 18337948987769957861 21524375 3 18260542308185450609 21639500 275 18193544572364719125 2334 1 18411985758108214203 23402539 116 18126842927088554767 23402655 69 18271236106996737573 23559900 14 18201167616025480268 238 59 17394410677922615397 25 1 18265331712095759453 2748010 2 18339378378191627107 298252 57 18335419049794442505 3060560 45 18267018349852362709 3071541 12 17979641126141516977 3091708 16 9195502161880874139 7364860 26 17978789013246220939 81228 2 17906445885651037891 8272917 22 18052821343448656213 84936 182 17985536763272129457 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 291.09 5.36 3.33 0.7 0.88 2.82 0.01 -5.21 -0.84 1.13 -0.25 0.2 -0.1 0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 621.357 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 162.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 18 1 -0.23 10 -0.15 12 -0.15 13 0.71 14 -0.15 15 0.08 2 -0.53 20 0.15 21 0.15 25 0.15 26 0.15 27 0.45 3 -0.57 4 0.14 5 -0.17 6 0.03 8 0.08 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 11 hydrophobe 1 2 donor 1 3 acceptor 6 1 5 6 8 9 13 rings 6 6 8 10 12 14 15 rings 15 0 0 0 0 0 0 0 1 3