744789 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 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 6 7 7 7 9 9 10 11 11 13 13 14 14 15 10 8 12 25 12 8 9 20 7 8 16 17 12 18 19 10 11 13 14 21 15 22 15 23 24 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 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 2.3791 -0.7072 -5.5905 -4.5975 0.4001 -2.0079 -3.2057 -0.7018 1.7672 2.7635 2.0753 -4.5127 4.1006 3.4125 4.4251 -2.0293 -2.0291 -3.1826 -3.1839 0.2225 1.3625 4.9038 3.6669 5.4661 -6.4339 2.8888 -1.6424 -0.6492 1.3949 0.431 0.362 -0.5796 -0.4148 0.0663 1.03 -1.2859 0.1739 0.6324 -1.6833 -0.7242 1.0053 1.0107 -1.2172 -1.2188 1.4332 -2.0956 1.365 -2.7393 -1.0338 -0.1482 0.0114 0.0103 0.0177 -0.0258 0.0017 0.002 -0.0009 -0.0011 0 0.0035 -0.0059 -0.0013 0.0013 -0.0082 -0.0047 0.8899 -0.882 -0.8921 0.8892 0.0027 -0.0108 0.004 -0.0132 -0.0066 0.0123 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000B5D5500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 34.628 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.579 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11471102 20 18410575089411694390 13081056 2 18335700559526607933 13167823 11 18342172293552584823 13675066 3 18114185258955681915 14123238 8 18187365428405978303 15196674 1 18410575063547282861 17834072 33 18341891930940456415 17844677 252 18411145736136680609 18186145 218 17894622669402840991 200 152 18131349700480011251 20606313 2 18410575089580557908 20645477 70 18340488876504274862 21267235 1 18340495478274891710 212847 35 18333453144716276420 22289505 5 18337104579861556620 23402539 116 18130780144903864069 23402655 69 18342457040966820644 23558518 356 17682958061383996634 23559900 14 18342174492585935122 3060560 45 18059864965349443166 351380 180 18409728456836938161 3545911 37 18412265064131416234 4047638 21 18411419531527054810 42 15 18334014969156027559 4214541 1 18410856547382680613 42788 4 18410575076273740807 5104073 3 18408886273563107587 522135 26 18408604751626670310 58051976 100 18340206392188968967 602551 16 15937269917788819657 69090 78 18411696599567035655 7364860 26 18341049718119078208 77779 3 18410293618693086223 8272917 22 18343306933390736326 9709674 26 18411143566619494631 9971528 1 18272368655580895792 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 292.05 10.65 2.12 0.6 13.21 1.33 0 -0.06 0.01 -2.15 0 -0.09 0.03 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 586.62 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 173.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 35 41 9 18 23 46 20 13 42 34 24 15 16 45 3 27 50 26 10 44 12 2 29 47 17 22 38 11 48 6 25 5 36 7 14 39 30 28 43 21 8 19 31 49 37 4 40 32 33 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 21 1 -0.11 10 0.11 11 -0.15 12 0.66 13 -0.15 14 -0.15 15 -0.15 2 -0.57 20 0.37 21 0.15 22 0.15 23 0.15 24 0.15 25 0.5 3 -0.65 4 -0.57 5 -0.55 6 0.06 7 0.06 8 0.57 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 3 4 12 anion 6 9 10 11 13 14 15 rings 15 0 0 0 0 0 0 0 1 2