70683040 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 53 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 123 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 12 12 13 13 14 11 27 11 5 6 15 16 7 17 18 8 19 20 9 10 11 21 22 12 23 13 24 14 25 14 26 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 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 -6.0822 5.768 5.2596 0.9989 -0.0313 2.4461 -1.4629 3.4643 -2.1229 -2.127 4.899 -3.4471 -3.4513 -4.1112 0.8705 0.809 0.1367 0.13 2.5918 2.6267 3.3312 3.3037 -1.615 -1.6225 -3.9425 -3.9498 6.7003 -0.716 -1.0448 0.7585 -0.0595 0.7855 0.3663 0.431 -0.533 -0.5391 1.073 -0.1751 -0.8671 0.7451 -0.2249 -1.1151 0.0095 0.6866 1.8484 1.406 0.3429 -0.4611 -1.5727 -1.0476 1.8288 -1.6266 1.257 -0.8248 0.6294 0.7375 -0.5444 0.0564 -0.7027 -0.2248 -0.3889 0.4781 -1.1431 0.6563 0.1585 -0.8524 0.9471 0.1928 -0.2151 1.1351 -1.7832 -0.4795 0.0934 -1.3069 1.5633 0.1709 -1.9583 1.2524 -1.4519 1.7664 0.5261 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043689A000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 21.3118 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10354089 29 16128659647725252514 10912923 1 18413388744146880336 11401426 45 8214142949729254654 114248 4 14996281426819184532 12236239 1 18409169917730455817 12251169 10 17704072906400035621 12507560 40 17203057270450470941 12714333 28 9223232936102485635 13288520 33 17385725807652734099 13675066 3 15554441916686306012 14123238 8 18412827988689554156 1420 363 17312824878936487034 14911166 2 12901545771800128103 15242439 84 13984664762830981773 15501527 16 15554448496259673067 15501527 24 11169913909572436601 17834072 33 18411701014988315444 17834072 8 12175628395322345640 17834076 25 9511462212431281257 17844677 252 17603305929979350420 17870717 6 14490194873349435555 1813 80 18187940447196500556 187816 3 13118000007299845509 19784866 240 17676493860788672599 200 152 17603583032599978525 20279233 1 15430039837797826952 20281389 69 13039192489471972675 20374829 77 14779550119058924273 20645477 56 16200434654701195797 20645477 70 16733254656785255338 20767249 213 11455891364871335683 20871999 31 13334728038538291863 21637258 2 18113895013967262299 2297311 6 17274835652759317624 23402539 116 18040994020836886085 23402655 69 8502381022414991939 23559900 14 13768219344830577757 26918003 58 18335987536572553283 351380 3 18335135401538061867 3545911 37 16415485938848643452 42788 4 17894630352883088220 5104073 3 17489018396130970587 542803 24 15195284235606826040 69474 34 16558749040231790777 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 288.31 14.46 1.06 1.02 10.8 0.05 0 -3.12 4.35 -0.59 0.03 -0.21 -0.09 -0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 558.741 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 177.5 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 41 48 46 22 12 43 42 47 3 25 20 7 8 44 45 11 5 28 19 23 37 49 38 32 36 26 6 15 27 35 4 33 31 2 9 39 34 29 18 10 40 16 21 24 17 13 14 30 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.08 10 -0.15 11 0.66 12 -0.15 13 -0.15 14 0.08 2 -0.65 23 0.15 24 0.15 25 0.15 26 0.15 27 0.5 3 -0.57 5 0.14 7 -0.14 8 0.06 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 11 anion 4 4 5 6 8 hydrophobe 6 7 9 10 12 13 14 rings 14 0 0 0 0 0 0 1 1 1