3476986 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 38 8 8 7 7 6 6 6 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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 21 22 5 27 9 7 8 11 8 12 6 8 9 7 23 24 25 26 10 12 13 15 16 14 17 28 18 29 19 30 20 31 18 21 32 22 33 22 34 35 36 37 38 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 5 1 6 8 9 3 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 38 0.5287 2.4201 -1.7788 0.1171 0.385 -0.5109 -1.931 -0.44 1.7859 2.3823 -2.8619 1.5227 3.7678 2.0917 -2.7574 -4.1252 4.3121 3.4767 -3.8576 -5.2254 5.7896 -5.0916 -0.3501 -0.3604 -2.635 -2.2517 0.7332 4.4214 1.4558 -1.8296 -4.2654 3.8906 -3.7563 -6.1861 6.1017 6.1046 6.3187 -5.9486 1.9874 2.5025 0.7827 -0.7433 1.6959 2.7105 2.2396 0.4252 1.5707 0.2326 -0.0614 -0.8472 0.0634 -2.1092 -1.3839 0.3579 -1.2015 -2.2852 -2.2414 -0.4995 -1.3967 -1.7991 3.74 2.6735 2.5379 2.6572 2.9338 0.9086 -2.9704 -1.7625 1.3607 -3.2771 -3.2506 -0.1562 -1.6049 -2.2304 -0.5057 -2.4661 -1.5879 0.7985 0.0543 -0.1029 -0.2073 0.4948 0.1534 -0.0768 0.3221 0.1447 0.0651 -0.1154 0.2062 -0.3222 0.554 -0.4113 -0.005 -0.2721 0.5659 -0.3993 0.0517 0.0893 0.1598 1.5811 0.9379 -0.8079 -1.6777 0.4061 -0.514 0.9722 -0.808 -0.4344 0.9546 -0.7719 1.0799 -0.5852 -0.3032 0.1001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00350DFA00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.3738 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.718 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18340489937339954918 10967382 1 18267867374565835234 11135609 12 17896617252526347003 11806522 49 18409730647048544150 11963148 33 17614281491055688659 12506688 2 18412547643199695137 12553582 1 18267048118434571883 12596602 18 15769763684857934443 13140716 1 18412273830724105161 13402501 40 18409449189057141034 13533116 47 18200594821553017611 13544653 18 18409453600267498731 13583140 156 14117230590722318131 138480 1 18339643455015194545 13862211 1 18411133615602107002 14787075 74 18334583434448889114 14790565 3 17401208266390101460 14863182 85 18192720170250192284 14866123 147 17980202981210516147 15196674 1 18410292540503268697 15352361 1 18410856551234828627 15475509 84 17845671269595337497 15927050 60 17694782218224580724 17357779 13 18336533950395411669 17492 89 18121500421633021475 1813 80 17821445768037938284 19141452 34 18266465295767828801 200 152 18202843253727324603 20028762 73 18060132184592084255 20261772 1 17989200460527511606 20374829 77 18261388927575027403 20403669 9 18412267216084579183 20645477 70 18335697307988185129 21033648 29 17130686315456494874 21033650 10 16660636311611550029 21250096 35 18413107268953989195 21267235 1 18411144627476098375 221490 88 18409451422481761371 22182313 1 18264183924909216364 23402539 116 18335136462416199750 23557571 272 18127978512135710542 23559900 14 18409721893979398841 2871803 45 18334292050275829322 3004659 81 18113897169270561910 3286 77 18412261731653870236 329604 57 18335988601619051566 335352 9 18410292480980472789 3421961 26 18341330088682396200 350125 39 18411981382206497952 4214541 1 18410855430627867169 46194498 28 17459466831175527269 463206 1 18268429212619333183 465052 167 18272656770023489782 5104073 3 18343018874086541840 5283173 99 18115579345189660653 6443956 14 18409449219311387349 8863177 126 17824841159478377811 9709674 26 18341615854579556703 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 431.05 10.44 3.01 0.79 1.36 0.91 0.1 -7.9 -0.07 -0.18 -0.22 0.05 0.18 0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 964.293 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 228.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.68 10 0.09 11 0.1 12 0.18 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.14 22 -0.15 27 0.4 28 0.15 29 0.15 3 -0.52 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 38 0.15 4 -0.63 5 0.4 7 0.37 8 0.44 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 1 2 acceptor 3 3 4 8 cation 5 3 5 6 7 8 rings 6 10 12 13 14 17 18 rings 6 11 15 16 19 20 22 rings 6 4 5 8 9 10 12 rings 22 1 0 1 0 0 0 0 1 1