9606680 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 16 8 8 7 7 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 1 2 2 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 20 20 20 13 20 19 34 19 5 6 29 18 8 10 11 12 18 9 21 14 19 15 22 16 23 17 24 16 17 15 25 28 26 27 30 31 32 33 1 1 1 1 2 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 5 -1 4 18 7 30 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 7.0536 -6.8997 -6.0469 -0.9754 0.2738 -2.1192 2.6416 -3.4005 -4.57 -2.0852 3.6296 2.9997 5.3338 -4.4972 -3.2547 4.9757 4.3457 1.2383 -5.8657 7.2224 -3.4579 -1.1341 3.3662 2.2519 -5.3819 5.7317 4.6011 -3.1977 -1.0761 1.0161 6.8992 6.6312 8.2722 -7.7686 -0.4216 -0.3558 1.7431 0.7741 0.251 0.0319 0.7526 0.6335 -0.1255 -1.3793 1.7349 -0.5879 0.0361 -1.5114 -2.1383 1.3767 -0.9462 1.1262 0.5276 -1.5217 1.7158 -1.9025 2.7837 -1.3743 -2.1406 2.1562 -1.9962 -3.2174 1.7786 2.2036 -1.0112 -2.4307 -1.8051 0.0944 0.3197 -0.0794 -0.2644 -0.0288 0.0586 0.0123 0.0767 -0.0826 -0.0389 0.1536 0.0083 0.2193 0.2249 0.1012 0.1972 0.0823 0.2935 -0.0009 -0.1385 -1.1142 -0.1916 0.2319 -0.1028 0.2768 0.14 0.027 0.4118 0.3062 -0.1328 -0.1141 -2.0254 -0.977 -1.2259 -0.148 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0092961800000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 64.0241 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.652 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 17967816042036240378 10835480 77 18340480179264254168 11315181 36 17989209269367863425 11524674 6 17561362898358535591 11719270 70 18131350791924528894 11796584 16 18413389856385531226 11858739 19 18273498966339932822 12107183 9 17833830469481570145 12236239 1 18260266377695111832 12516196 113 17988639709549678104 12916748 109 8718833098078708096 13167823 11 18337106868973337722 13533116 47 17846779568372551122 13885169 127 18342176631284794368 13914758 101 15984832493257465835 13964095 4 18333732394556886949 14251752 14 18335417958798850456 14251764 18 18409728477921215605 14341114 176 18410295838991114456 14617045 38 18186522081650151586 14933364 13 18335139803837355092 15183329 4 18335135380273923187 15196674 1 18337109072133421986 15537594 2 17313097553630865986 17093844 174 18408599284207110449 17844677 252 18409172142344660793 19141452 34 18334293205980598247 19489759 90 16845857884505631915 20281389 69 18334010610207768961 21150785 3 14273460292460027026 21267235 1 18408891736740356264 21315763 28 18411135857511309749 220451 1 16877657967988045610 22224240 67 15123501511450273678 23016692 55 18335426755762219950 23035841 295 18260828194088293066 23402539 116 18343295990325613085 23536379 177 18408039619729694561 23559900 14 18341888657716798529 239999 70 18413110572416888126 26918003 58 18272651263890915552 28498 318 18342457010833568804 29717793 49 18272373075202502868 300161 21 18411412946941412897 3004659 81 18334294271364524760 335352 9 18409166618968700071 3545911 37 18408039610854793192 4073 2 17895760715688427794 4214541 1 18409165528179076713 465052 167 18273219699419608694 5104073 3 18336826501924116977 542803 24 16443061716374937948 559249 180 18410008853808713891 59682541 35 9583511045453389669 59755656 215 18336266756438511726 59755656 520 16588022424592448811 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 393.74 20.47 1.79 0.69 3.5 0.23 0.06 2.73 1.9 -0.17 0.08 0.58 0.12 0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 821.362 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 224.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 15 17 16 21 12 25 19 7 11 22 20 9 13 23 6 24 3 8 26 4 18 5 14 10 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.33 10 -0.15 11 -0.15 12 -0.15 13 0.1 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.3 19 0.63 2 -0.65 20 0.23 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.4 3 -0.57 30 0.06 34 0.5 4 -0.46 5 -0.49 6 0.1 7 0.09 8 -0.15 9 0.09 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 8 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 donor 1 5 acceptor 3 2 3 19 anion 6 6 8 9 10 14 15 rings 6 7 11 12 13 16 17 rings 20 0 0 0 1 1 0 0 1 1