57426235 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 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 1 1 2 3 3 3 4 4 5 5 6 6 6 7 8 8 9 10 10 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 19 20 11 14 7 14 26 5 9 13 27 7 8 12 10 9 21 11 11 22 23 24 25 15 16 19 17 28 18 29 20 30 20 31 32 33 34 35 2 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 4 -1 5 9 8 11 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 31 32 33 34 35 -0.2496 4.0555 4.1571 -1.2491 -1.9681 2.3127 2.8109 1.0016 0.02 1.9919 0.5369 3.2917 -3.2879 4.689 -4.0203 -3.8667 -5.3319 -5.1781 6.195 -5.9106 0.6183 2.3065 3.8649 2.79 3.9859 4.7886 -1.6668 -3.5805 -3.3262 -5.9022 -5.6293 6.546 6.5775 6.5729 -6.9317 -1.4548 -2.1084 0.0517 1.08 -0.0367 1.6564 0.2869 1.9375 0.8602 -0.7534 -0.5423 2.7739 -0.1429 -1.1306 -1.3057 0.9143 -1.4114 0.8089 -1.1294 -0.3541 2.9475 -1.7747 2.5938 3.7407 2.8751 0.8419 -0.7263 -2.1371 1.8346 -2.3168 1.6318 -0.9687 -0.3347 -2.0909 -0.4362 0.6902 -0.8175 0.0541 0.4543 0.6745 0.0231 0.1562 0.1161 0.3572 0.376 0.4918 -0.2241 0.2084 -0.4261 0.4469 -0.4934 -0.0165 -0.9569 -0.3957 -0.7184 0.0196 0.5478 -1.14 -0.3449 0.6171 0.1481 1.3533 0.9919 -0.6977 0.169 -1.5035 0.6276 -1.0424 -0.7541 -1.0794 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036C413B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.426 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.527 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10693767 8 18269546161387342582 12236239 1 17846779615838471249 12403259 415 17967247611815468741 12596602 18 13326848920475097982 12670543 26 18187645764957853727 12715332 25 17917709132120788647 13533116 47 17988643025681149056 13668630 136 17703792513438878327 13862211 1 18410010992960883874 14251752 14 17385999516991067470 14350574 20 18408325488204611287 14863182 85 16128384753055126100 14911166 2 18261114054226593450 15048467 5 11746938689460033766 15099037 51 18408887325803876346 15183329 4 18187922837956952883 15196674 1 18336545014489790969 15242439 84 18113899364331036243 15788980 27 18059853978538087453 15961568 22 17168986853675158948 17834072 8 18333730204413677375 17844677 252 18410862061978601717 18186145 218 18040427806977338561 18222031 100 18341612586462586578 18681886 176 18342449361649867058 193927 3 18131362885739544134 19784866 170 10231754479053337034 19784866 240 18131639958390529008 200 152 18060136531435609825 20028762 73 18131068238373275158 20612939 158 18336269015179911148 20645477 70 18410292536145121280 21267235 1 18409453596421034867 21709351 56 18335976519717688725 221357 26 18408879634071441285 221490 88 18264214766979327963 22393880 68 18187637012352600555 23402539 116 18202285758034190224 23402655 69 18411134783859292953 23559900 14 18410288133629569929 239999 70 18409164433231272818 2871803 45 18261106374809334881 29717793 49 18202001027926034381 3004659 81 18260829298142801312 4214541 1 18409164399109151485 465052 167 18131636681757971486 4990 188 18407759239758485187 5104073 3 18335700576733027153 5207 123 18340772546409123268 5281201 14 18333732442081394549 542803 24 14417849237714812399 5718773 13 18126850383685160886 633830 44 17968086577562332667 77779 3 18335980956672190529 90127 26 17894632586741219337 960060 61 17967821543778414686 9709674 26 18189619521911593403 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 384.91 14 2.16 0.82 5 0.78 0.06 -5.2 4.08 -2.19 0.17 0.27 -0.07 0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 821.745 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 213 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 18 15 6 10 21 20 25 17 13 14 2 16 24 3 4 19 23 22 11 5 7 9 12 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.57 10 -0.14 11 0.56 12 0.14 13 0.1 14 0.57 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.06 2 -0.57 20 -0.15 21 0.15 22 0.15 26 0.37 27 0.4 28 0.15 29 0.15 3 -0.54 30 0.15 31 0.15 35 0.15 4 -0.49 5 -0.46 6 -0.14 7 0.11 8 -0.14 9 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 6 13 15 16 17 18 20 rings 6 6 7 8 9 10 11 rings 20 0 0 0 1 1 0 0 1 29