9509 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 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 2 -1 3 -1 8 1 9 1 1 2 3 4 5 6 6 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 20 21 22 16 8 9 8 9 10 16 23 11 16 24 17 18 12 14 13 15 19 25 20 26 21 27 22 28 19 21 20 22 29 30 31 32 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 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 -0.0072 7.4231 -7.4199 6.7941 -6.7887 1.1561 -1.1537 6.5259 -6.5219 2.4928 -2.5089 3.507 -3.5053 2.8149 -2.8107 -0.0078 5.1656 -5.162 4.8434 -4.8413 4.1513 -4.1467 1.0007 -0.9999 3.27 -3.2659 2.0893 -2.0863 5.607 -5.6057 4.3663 -4.3605 -0.9991 0.3062 0.3039 -1.797 -1.7987 1.0347 1.0391 -0.5712 -0.5726 0.6349 0.6323 1.5924 1.5944 -0.7223 -0.7196 0.2277 -0.1643 -0.1643 1.1928 1.1932 -1.1218 -1.1206 2.0398 2.0443 2.6534 2.6542 -1.5231 -1.52 1.9665 1.9661 -2.1876 -2.1867 -0.0002 -0.0001 -0.0006 -0.0001 -0.0001 0.0003 0.0003 -0.0003 -0.0001 0.0001 0.0002 0.0003 -0.0004 -0.0003 0.0009 0.0001 -0.0001 0 0.0001 -0.0005 -0.0003 0.0006 0.0005 0.0001 0.0006 -0.0008 -0.0005 0.0016 0.0003 -0.001 -0.0005 0.0011 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000252500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.0503 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.034 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11815892366509902374 10299344 5 18410577283686340962 10595046 47 18408605859491135168 10968037 39 18334575750847199143 11315181 36 18342741819369786353 11524674 6 16702302377913520983 11719270 70 18201436952849885398 12091667 2 17385725781914780181 12107183 9 17689997830055703096 12166972 35 18408325505453864244 12236239 1 18410857659156990921 12516196 113 18202281403364938376 12616971 3 16486965228357079528 13073987 5 18271526394802630248 13288520 33 18410573994664707741 13533116 47 16878212083309764544 13668630 136 18272374157122889270 13685833 64 18412265025777390922 13885169 127 18411136896988717677 14170010 4 18411417337295054552 14251764 18 18412265038551581456 14251764 46 18410855460128174793 14933364 13 18410856563940317440 15183329 4 18260266334824521706 15716309 27 18202281402963660887 17844677 252 18411706482144618801 18681886 176 18410849992666637808 19489759 90 17530965774580507021 21130935 74 18271243820873850898 21150785 3 16587745347646294334 21267235 1 18410579482709641984 21315763 129 18411138021864103901 21315763 28 18410573985156914276 21623969 137 17775008972623342350 22224240 67 14979952570997780188 23035841 295 18409730664439435979 23402539 116 18272083898616343908 23522609 53 18194434192682637184 23536379 177 18411700976043492088 23559900 14 18338792450759453369 23569943 247 17606393251293270290 28498 318 18410009914596629213 3004659 81 18260546727717562152 33532 11 18408321060642462058 34797466 226 17060344046206432820 3545911 37 18410573985151483620 4073 2 17968663838489495450 4214541 1 18411136909504380429 4325135 7 18411981364609611807 4340502 62 15051734183981734164 465052 167 18272934904227365430 5104073 3 18413388726328877360 542803 24 13695585542243751196 54446538 1 18410575088958500932 559249 180 18410009914886798861 59755656 215 18040715844543031258 59755656 520 17603862334418859003 7495541 125 17703787071667633433 8209 1 18408040714682513260 999808 66 18041571329715531947 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 403.48 20.92 1.59 0.58 0.1 0.05 0 5.27 0 0 0 0 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 868.197 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 221.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.57 10 0.12 11 0.12 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.69 17 0.13 18 0.13 19 -0.15 2 -0.52 20 -0.15 21 -0.15 22 -0.15 23 0.37 24 0.37 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 -0.52 5 -0.52 6 -0.55 7 -0.55 8 0.91 9 0.91 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 6 10 12 14 17 19 21 rings 6 11 13 15 18 20 22 rings 22 0 0 0 0 0 0 0 1 2