5384654 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 8 8 8 8 7 7 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 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 16 17 17 18 18 15 31 16 32 19 20 6 11 27 12 28 9 11 13 10 12 14 15 21 16 22 23 24 17 25 18 26 19 20 19 29 20 30 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 7 9 13 11 5 23 3 1 8 10 14 12 6 24 3 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 5.4341 -6.0791 6.9776 -6.8894 0.7151 -0.5892 2.9661 -2.9105 3.5542 -3.8605 1.6422 -1.6037 3.8206 -3.3931 4.8732 -5.1761 5.1422 -4.6999 5.7672 -5.6911 2.9267 -3.4804 1.2093 -1.241 3.3774 -2.7097 0.9867 -0.8118 5.7874 -5.07 4.7264 -5.5888 -2.034 -1.6781 -0.0963 0.6795 -0.0522 0.2906 0.5314 -0.1675 -0.6692 -1.0768 0.7426 -0.4416 1.5016 1.0422 -0.898 -0.8192 1.3071 1.3327 0.087 0.4183 -1.4002 -1.9756 1.642 -1.3452 2.3962 1.7391 -0.9109 1.1431 2.0245 2.232 -2.5671 -2.4272 -0.9201 1.1265 0.3815 -0.1448 -0.5424 -0.5753 0.1214 -0.0717 -0.452 0.5503 0.0368 -0.0491 0.7862 -0.7178 -0.3786 0.5388 0.8789 -0.7491 0.3004 -0.12 -0.9494 1.0281 0.4694 0.4351 1.2127 -1.1884 -1.0035 -1.0753 1.3724 -1.2276 -1.3214 1.5066 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005229CE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.235 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 42.242 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18338789118096830000 10299344 5 16515684437809159536 10912923 1 16272203115297660789 10968037 39 9799691506968743577 11089746 13 15482666905684394856 11315181 36 17748828536131012189 12091667 2 18273492382181500325 12236239 1 16153428350253304085 12516196 113 18409729573254310412 12616971 3 17203603787547963428 13073987 5 18129945581376964232 13167372 99 17489594415564326537 13533116 47 16773801355751968814 1420 363 18408042913742614133 14341114 176 18413111679505646073 14933364 13 18409730672850321192 15183329 4 18411982429566270730 15348495 7 18339360889147796465 17844677 252 18259708912425892972 18222031 100 16660362610045207439 18927931 339 17821732754428256659 19433438 28 18408601478550562289 19489759 90 17967812752265397505 20645477 70 18131071498664272678 21033648 29 18200576056292879409 21623969 137 18202850950039986302 220451 1 17561364015165485462 2297311 6 18113623365617184197 2303208 19 18409457976596827063 23035841 295 16732700549610054009 23522609 53 15430896297094415581 23536379 177 18202282489685351745 23559900 14 18335698373314492281 239999 70 18408323290036001946 2767999 5 15554447405142885417 29717793 49 14273730734103727618 300161 21 16988555831857413972 3004659 81 17531251664540927316 351380 3 15791728620039607169 3545911 37 18260828177098308373 4073 2 18261394507133346522 4325135 7 12035449432803255480 5104073 3 18340768135119092536 542803 24 15574433215226746653 59755656 215 18260266313291993747 9995097 60 18413388730676539535 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 378.15 20.06 1.49 0.89 1.16 0.21 0.05 1.73 2.21 -0.3 0.03 0.08 0.04 2.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 807.061 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 207.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 42 40 5 33 56 2 52 46 4 35 49 34 6 51 3 15 39 48 45 12 31 50 47 44 30 54 18 53 20 32 17 36 22 43 38 13 16 55 25 29 19 41 37 9 27 11 23 21 26 8 24 10 14 28 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.53 10 -0.15 11 -0.05 12 -0.05 13 -0.15 14 -0.15 15 0.09 16 0.09 17 -0.14 18 -0.14 19 0.54 2 -0.53 20 0.54 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.4 28 0.4 29 0.15 3 -0.57 30 0.15 31 0.45 32 0.45 4 -0.57 5 -0.5 6 -0.5 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 donor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 7 9 13 15 17 19 rings 6 8 10 14 16 18 20 rings 20 0 0 0 2 0 2 0 1 119