21083655 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 16 8 7 7 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 2 3 3 3 4 4 5 5 6 7 7 7 8 8 9 10 11 11 13 13 14 14 15 16 16 17 18 18 19 19 20 15 20 12 5 12 23 6 11 6 9 10 8 9 13 10 14 21 22 12 15 16 24 17 25 18 17 26 27 19 28 20 29 30 1 1 2 1 1 1 1 2 1 2 2 1 1 2 1 2 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 26 27 28 29 30 -3.6622 -2.5556 -0.296 -0.9252 0.7358 0.407 3.1058 2.7878 2.0676 1.4388 -1.8857 -1.6236 4.4538 3.8279 -3.2678 5.474 5.1616 -4.3722 -5.5576 -5.3142 2.2975 1.1857 -0.0533 4.7212 3.6073 6.5124 5.9561 -4.3538 -6.538 -6.0273 -1.8517 2.4181 2.001 -0.7287 1.0594 -0.2927 0.5375 -0.8404 1.4804 -1.2367 0.143 1.6359 0.9321 -1.7833 -0.3127 -0.0186 -1.374 0.3335 -0.4453 -1.6569 2.5438 -2.2955 2.9861 1.9862 -2.8483 0.2998 -2.114 1.3058 -0.1352 -2.4375 -0.5949 -0.2351 -0.0909 0.0228 -0.038 0.0048 -0.0024 0.0405 -0.0419 0.044 -0.008 -0.1136 -0.0054 0.0795 0.044 0.0336 0.0759 0.5545 0.4197 -0.189 -0.0777 0.0795 -0.1434 -0.0383 0.113 0.0308 0.1063 1.0288 0.7572 -0.4133 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0141B60700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.9406 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 11045515 52 18040712571910028805 11524674 6 16343704335109350623 11806522 49 18407759239953631516 12107183 9 17692255140354679115 12236239 1 18131635607878925523 12403259 226 18409722933588649444 12553582 1 18337657685823742763 12596602 18 17203330043501966146 13167823 11 18411980256302626170 13288520 33 18411700989371362567 13533116 47 17530956948422916010 13544653 18 18333737931091419757 13685833 64 18261397784515153131 13862211 1 18409164424172171034 14251764 18 18272939332549637547 14341114 176 18411705374100429042 14787075 74 18408324414779324560 15196674 1 18409729521930805252 15352361 1 18410011048093487715 15788980 27 18187365432737829855 15927050 60 17551230001345198772 17349148 13 17894349973344532218 17492 89 18266456495443474074 17834072 33 18410856577125685374 17857418 61 18411979169696914823 1813 80 17676487263091237013 19141452 34 18272934946934704895 200 152 18342737425169563595 20028762 73 18272365399368925870 20261772 1 18060134370798307646 20645477 70 18410294688261756006 21236236 1 18340205198768341441 21267235 1 18410863135868008350 221490 88 18263368142914917154 22950370 63 18411983585091944271 23402539 116 18409163316392082815 23522609 53 18122659173243668104 23557571 272 18201163165373562740 23559900 14 18410847798117957233 25147074 1 18336565853233800548 26918003 58 17895196631847692275 2871803 45 18187361025800716882 3004659 81 18186517717609515558 335352 9 18410855448192982045 350125 39 18411702084166478064 351380 3 18409164424304078803 4073 2 18114467876003816987 4214541 1 18411137991804256665 4325135 7 18335424582186969396 4463277 17 18410013234601229961 465052 167 18342745147262727886 5104073 3 18269829835919110848 5283173 99 18041830710926934085 59682541 35 18340480184202066224 59755656 215 18409449146133751159 7495541 125 17918269883293138394 9709674 26 18336835208224076538 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 399.61 12.56 2.12 0.66 1.48 0.39 0 -5.01 -0.7 0.45 0.2 0.21 -0.05 -0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 893.027 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 212 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.08 10 -0.15 11 0.53 12 0.63 13 -0.15 14 -0.15 15 -0.05 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.11 21 0.15 22 0.15 23 0.37 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.55 30 0.15 4 -0.63 5 0.12 6 0.18 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 donor 1 4 acceptor 5 1 15 18 19 20 rings 6 3 4 5 6 11 12 rings 6 5 6 7 8 9 10 rings 6 7 8 13 14 16 17 rings 20 0 0 0 0 0 0 0 1 2