257826 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 8 8 8 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 1 1 2 -1 4 1 1 2 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 19 20 20 20 19 4 4 18 6 7 21 22 8 23 24 9 10 11 12 14 25 15 26 16 27 17 28 14 15 19 29 30 18 31 18 32 20 33 34 35 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 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 -6.703 6.6641 6.6602 6.0609 -0.3873 0.4238 -1.8653 1.9163 -2.5703 -2.5425 2.5902 2.5859 -4.6295 -3.9524 -3.9246 3.9695 3.9652 4.6571 -6.0706 -6.8475 -0.1122 -0.0935 0.1487 0.1472 -2.0534 -2.004 2.0625 2.0548 -4.4616 -4.4297 4.4753 4.4675 -6.5049 -6.7465 -7.9092 1.1282 -1.0961 1.0989 -0.0005 -0.0077 -0.0191 0.0092 -0.0144 -1.1909 1.225 -1.22 1.1959 0.0404 -1.1751 1.2406 -1.2154 1.2005 -0.0052 0.0569 -1.2512 -0.8795 0.8602 -0.8967 0.8468 -2.1443 2.1666 -2.167 2.1394 -2.1314 2.2003 -2.1737 2.1622 -1.8285 -1.8239 -1.0266 0.2288 -0.2731 -0.2509 -0.1708 -0.6312 0.6797 -0.4313 0.4554 -0.3386 -0.336 0.3419 0.3662 -0.0558 -0.151 -0.1483 0.134 0.1582 0.042 0.1396 0.2412 -1.2406 -1.2374 1.2803 1.2966 -0.409 -0.4043 0.4099 0.4532 -0.0838 -0.0765 0.0476 0.0911 1.1038 -0.6843 0.3851 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003EF2200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 57.8057 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.528 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18410576188501562859 10354089 29 18410853261627210680 10968037 39 18186519912997160831 11315181 36 18410295822560091345 11524674 6 16630525159293294127 12091667 2 17704070699356330365 12107183 9 17689995631280153025 12166972 35 18409731780788860040 12236239 1 18186801374856880517 12516196 113 18410009948830091665 12730499 353 18260550017963243442 13073987 5 18340484461430336272 13288520 33 18410011053348498935 13533116 47 13470418725271703780 1420 363 17676209073795999931 14251764 18 18343864433146423991 14251764 46 18410291414963387251 14341114 176 18411983580628353833 14617045 38 18409731750676252347 14933364 13 18411138038990855153 15183329 4 18059858346034524387 17844677 252 18411705382675072113 19489759 90 9871751299792530863 20281389 69 18409164403019159432 20645477 70 18340486652185982046 21267235 1 18411704287405079405 221357 26 18411416202848636408 22224240 67 16588022441951509640 2297311 6 18412830170469935933 23035841 295 18113053835314844867 23402539 116 9079114449913707403 23536379 177 18413108350979591474 23559900 14 18340761645550342337 29717793 49 17489593359587699900 3004659 81 18410854361033428120 347723 3 15626506090076223559 34797466 226 18060145362263150876 3545911 37 18410854364911546785 4073 2 18113623434284205938 4214541 1 18411979148364451173 4325135 7 18186521007865655438 4463277 17 18410855460202222701 5104073 3 18339634534325345345 542803 24 17530682112774248805 54446538 1 18410292514496614229 59755656 215 18341616992545566598 59755656 520 17385439938450239899 77779 3 18410853261104906241 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 389 18.91 1.44 0.71 0.98 0.01 -0.01 0.68 -0.04 -0.17 -0.01 -0.03 0.01 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 828.913 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 217.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 5 3 4 2 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 28 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.13 19 0.42 2 -0.52 20 0.06 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.52 30 0.15 31 0.15 32 0.15 4 0.91 5 0.14 6 0.14 7 -0.14 8 -0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 6 7 9 10 13 14 15 rings 6 8 11 12 16 17 18 rings 20 0 0 0 0 0 0 0 1 2