70569 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 8 8 7 7 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 15 15 15 16 17 17 17 18 18 18 19 19 19 12 14 8 12 14 13 14 17 11 16 19 13 16 8 9 20 21 22 23 10 24 25 15 26 27 12 13 18 28 29 30 31 32 33 34 35 36 37 38 39 2 2 1 1 1 1 1 1 1 1 1 1 2 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 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 -0.3231 0.0629 -0.0853 -1.95 -3.1006 -3.948 2.2909 1.2623 3.7252 4.724 -2.1178 -0.7942 -2.6623 -0.6191 6.1719 -4.1829 -2.5733 7.1595 -3.04 2.2118 2.0613 1.4845 1.3546 3.9766 3.8004 4.6524 4.45 6.4681 6.2397 -5.1086 -1.8934 -3.465 -2.8569 6.9167 7.1463 8.1755 -2.2365 -2.8474 -3.9927 2.0074 -2.655 -0.3256 -1.6696 1.6381 -0.3572 -0.1038 -0.268 -0.0175 0.2071 0.7263 0.9107 -0.4856 -1.6333 0.331 0.9377 -2.9368 0.6248 3.0694 -0.9439 0.8019 -1.178 0.5677 -0.9408 0.8065 -0.6208 1.12 -0.5976 1.1313 1.4197 -3.778 -3.0834 -2.9051 1.5694 -0.1716 0.7008 3.4615 3.2809 3.5146 -0.8187 -0.4612 -0.656 0.1641 0.2285 0.749 -0.0371 -1.152 -0.5696 0.5685 -0.0301 -0.5305 0.2966 -0.3221 0.0891 0.6955 0.5255 1.2077 0.0528 0.6642 0.5386 -1.7217 -1.856 -1.105 -1.2893 1.2846 1.1121 -0.413 -0.6575 0.9794 0.3681 -0.0919 1.5819 1.7046 1.9583 0.8082 0.6811 -1.0019 0.3508 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000113A900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 20.8377 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.634 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18340758287798429626 10411042 1 17978512262987698383 11132069 177 18336837419715009111 11315181 36 18187078512312137644 12107183 9 17901940847484047034 12236239 1 17530687632287200764 12251169 10 18334862718311725484 12390115 104 18127989523973441104 12596602 18 17385729144468075960 12616971 3 17095244739862694414 13140716 1 18193292999124091235 13214271 11 18343864433019745814 13288520 33 7925913686100705618 14178342 30 18334305278812414086 14341114 328 18113339730672784996 14420673 8 18191868925704032042 14844126 61 18263083382457881683 15042514 8 18264498449854539339 15183329 4 12031520899971020128 16945 1 18264795236789963359 1813 80 16588031169694736238 200 152 14562525189727087828 20510252 161 18270690753397311657 20600515 1 18339374010474040988 20645477 56 18202283615357088886 20645477 70 16558479578515847550 21637258 2 15285646542105161257 22224240 67 18342461426571567657 23198884 109 12391515300181218064 2334 1 17834134300464513447 23402539 116 18411697708232711031 2748010 2 17979093883447928255 2916195 48 18060413612982737968 5104073 3 18264497173953321338 5364581 5 18054495075288042952 58807428 26 18116725023315360747 5924683 9 18342171232384562734 90316 7 17676489393374241669 9981440 41 18337397049891274267 9995097 60 18201440243190278086 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 359.35 12.05 2.65 0.94 27.3 0.46 0 -4.09 -5.24 -4.03 -0.05 0.5 -0.03 0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 740.42 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 208.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 50 33 39 51 19 42 6 46 45 2 4 41 12 49 23 9 43 48 32 52 37 25 20 47 36 3 26 28 31 8 29 17 14 40 10 38 30 16 21 7 44 27 5 13 11 24 22 18 35 34 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.57 11 -0.24 12 0.71 13 0.29 14 0.69 16 0.04 17 0.3 19 0.26 2 -0.57 3 -0.42 30 0.15 4 -0.42 5 0.05 6 -0.57 8 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 3 5 6 16 cation 4 7 9 10 15 hydrophobe 5 5 6 11 13 16 rings 6 3 4 11 12 13 14 rings 19 0 0 0 0 0 0 0 1 1