3154698 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 36 37 17 8 8 8 8 7 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 4 -1 8 1 1 2 2 3 4 5 6 6 6 7 7 7 8 9 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 19 20 21 21 22 23 14 20 22 19 8 8 11 12 13 18 19 35 22 10 11 24 25 12 26 27 28 29 30 31 14 15 16 17 32 18 33 18 34 20 21 23 36 23 37 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 2 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 36 37 -3.2058 3.6234 1.443 6.8696 4.9019 -4.624 0.9941 5.6058 -6.8443 -6.8542 -5.4461 -5.4428 -3.246 -2.4423 -2.5388 -1.0485 -1.1452 -0.3999 1.8112 3.2737 4.2918 4.9819 5.4416 -6.9692 -7.6335 -7.0209 -7.6271 -5.1038 -5.4353 -5.1282 -5.4371 -3.0982 -0.4652 -0.7182 1.4675 4.2591 6.4747 2.7005 0.2152 -2.5015 1.5066 2.4895 -0.0037 -0.1945 1.4378 -0.069 0.1377 -0.6222 0.643 -0.0263 1.1517 -1.2616 1.0962 -1.317 -0.1381 -1.3322 -1.0673 -1.9295 0.1901 -1.1055 0.8942 -0.7433 -0.8205 0.8377 -0.3612 -1.7123 0.3685 1.7312 -2.1957 2.0146 -2.3093 0.7064 -3.0084 -1.4235 0.0717 0.0044 -0.1032 0.0903 0.106 0.0087 -0.0395 0.0735 0.7809 -0.7237 1.046 -1.0138 -0.003 0.0225 -0.0417 0.0099 -0.0542 -0.0284 -0.0751 -0.0493 -0.0719 0.0177 -0.0279 1.2905 1.1246 -1.2307 -1.0533 2.0529 0.9353 -2.0261 -0.9222 -0.0665 0.0305 -0.0854 -0.0148 -0.1142 -0.0292 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0030230A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.2087 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18040715900572401592 10595046 47 18341891857672681223 10638233 991 17632578275079333113 10835480 77 18261667083164660165 10906281 52 17988376918139575663 10968037 39 18411981369358259599 11101153 10 18412546509582238081 12107183 9 17545036000983786002 12236239 1 17988925553040774447 125118 31 18040999518558932485 12516196 113 18413108360091810801 12596602 18 17676203572048343841 12730499 353 18410579474795427962 12838862 33 18269257102336799760 12916748 109 18410014308126847634 13073987 5 18336827489909071080 13533116 47 18130506345123758682 13899415 154 17275106149941700915 1420 363 18335988588539081123 14251732 16 18408324406279158139 14341114 176 18408608054303501182 14461889 52 18113902705736894234 14528608 73 18412544297478089974 14840074 17 18060133241696292509 14856354 85 16056878057582673069 15196674 1 18338798896908830142 16079462 125 17894901924060762645 16120349 18 18412542137632130041 17844677 252 18341338773306637536 18335252 98 18409735096814537283 19489759 90 16370728098164304567 20157964 124 18411981356484121478 21150785 3 16916784123606309917 21236236 1 18269274574247695249 21267235 1 18339649940695158950 21315759 40 16917349203848160094 21315763 129 18338233744117285900 21315763 28 18411135801307677654 21315764 268 18334008359523294588 21521721 280 18413394245725868731 21792934 111 18339911628467341553 220451 1 16702582714623605831 221357 26 18202566159881181920 23081809 10 17489869306746516547 23352939 185 18060421313442492297 23402539 116 18410570674586572399 23522609 53 17632035103619251553 23559900 14 18338509846201030081 3009799 131 17894345558772357885 335352 9 18411984651288468878 34797466 226 17918281947967198556 350125 39 18341895178025818817 3545911 37 18409450293490807996 4073 2 18041002886066539130 4325135 7 18272368672217478788 4340502 62 17240482498470830898 4463277 17 18411700968075841625 5104073 3 18262238790017931912 542803 24 17060338509312794467 54446538 1 18412261697341234378 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 436.78 18.4 2.22 0.75 1.56 0.85 0.01 3.87 0.41 2.25 0.04 -0.95 -0.02 0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 934.919 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 244.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 8 3 7 4 5 2 6 10 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.18 11 0.37 12 0.37 13 0.1 14 0.18 15 -0.15 16 -0.15 17 -0.15 18 0.12 19 0.71 2 -0.28 20 0.05 21 -0.15 22 0.22 23 -0.15 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 4 -0.52 5 -0.52 6 -0.84 7 -0.55 8 0.96 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 cation 1 7 donor 5 2 20 21 22 23 rings 5 6 9 10 11 12 rings 6 13 14 15 16 17 18 rings 23 0 0 0 0 0 0 0 1 2