7721337 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 17 8 8 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 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 33 19 6 8 24 6 7 20 21 22 23 10 11 9 12 13 19 14 25 15 26 16 27 17 28 18 29 18 30 17 31 32 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 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 6.9526 -4.9136 -3.0154 -1.0877 1.2833 0.2584 2.7082 -2.2073 -3.5049 3.3641 3.3367 -2.0018 -4.5969 4.6816 4.6542 -3.0938 -4.3913 5.3267 -3.753 1.1138 1.131 0.4354 0.4323 -1.2539 2.8693 2.8205 -1.0122 -5.6202 5.1931 5.1442 -2.9346 -5.2413 -5.0733 -0.8496 1.8781 2.4036 0.4667 1.1185 -0.0129 0.6223 -0.3949 0.1169 0.3694 0.4295 -1.7745 -0.7509 -0.088 -0.028 -2.6424 -2.1306 -0.2867 1.5533 1.7888 1.7462 -0.6277 -0.6476 1.4659 0.5194 0.6266 -2.2208 -0.3847 -0.2857 -0.1786 -3.7168 -2.8066 2.8461 -0.0734 -0.6064 0.5281 0.0231 0.0397 0.0222 0.0115 0.0229 0.0228 1.2061 -1.209 0.0219 0.0217 1.1797 -1.2353 0.0208 0.0207 -0.0409 0.0238 -0.8139 0.9281 -0.8697 0.9008 0.0105 2.1614 -2.1442 0.0213 0.0353 2.1182 -2.1939 0.0207 0.023 -0.6017 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0075D17900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 61.8296 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.578 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18189059866319446508 10912923 1 17822009830746474544 11315181 36 18260267472932877892 11545043 162 18201718470459186314 11796584 16 18341333306404509750 12107183 9 17901659363426693906 12236239 1 17967534571549597940 12616971 3 17168147836603794932 13167823 11 18260266390859653570 13583140 156 17704067391556376790 13675066 3 17846214496815698080 13760787 5 16515684446657641172 14251731 8 18412263921970834820 14386348 63 17917997183077128894 15042514 8 18194403523170229739 15183329 4 17313101956663563938 15537594 2 17530962445753856754 15788980 27 18260833704620946050 17093844 174 18408880733324411432 17492 89 18120375616467533363 17844677 252 18340773727525545384 18927931 339 18341615949306227183 19489759 90 18272649030592362981 20645477 70 16415204438566431084 21033648 29 17060044939576147776 21065201 7 18412256263917571930 21267235 1 18334580187342999603 21315763 178 17748819701414640776 2297311 6 18341059604948936959 2306618 200 18202292420272109411 23402539 116 18408881832514292316 23557571 272 18272382970490661365 23559900 14 18271800250613236336 26918003 58 17775567542068557634 3004659 81 18187365437644752846 312423 11 18042415792387635525 3545911 37 18412545384173445865 4214541 1 18410011039540677789 5104073 3 18271249425151785136 5385378 56 18196662787509585203 542803 24 17458064863429023444 559249 180 18335699420885624690 573450 72 18261385663341652395 59755656 215 18341049622975702767 6327066 14 17825378593131411269 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 376.16 15.14 2.1 0.95 13.68 0.29 0.01 2.67 0.57 -4.19 -0.04 1.18 -0.09 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 791.97 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 211.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 19 5 32 54 22 41 26 33 50 18 43 28 21 47 16 48 17 4 25 39 49 44 6 7 35 45 15 12 10 3 51 29 20 24 13 42 40 30 53 27 52 8 38 31 36 14 34 11 37 23 46 2 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.18 19 0.63 2 -0.65 24 0.4 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.5 4 -0.87 5 0.14 6 0.37 7 -0.14 8 0.1 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 7 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 2 3 19 anion 6 7 10 11 14 15 18 rings 6 8 9 12 13 16 17 rings 19 0 0 0 0 0 0 0 1 2