12005480 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 8 7 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 1 1 2 2 2 3 4 4 5 5 5 6 7 8 8 9 9 10 10 11 12 12 12 13 14 15 15 16 16 17 17 18 19 20 20 20 11 3 8 25 6 7 19 6 7 10 9 11 13 15 14 21 17 22 14 13 16 20 23 24 18 26 18 27 19 28 29 33 30 31 32 2 1 1 1 2 1 2 1 2 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 3 -1 2 6 9 5 2 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 -4.245 1.3464 0.3015 -4.5114 -2.128 -0.8219 -3.2807 2.632 -0.8051 -2.25 -3.2317 4.993 3.7156 -1.9161 2.8384 5.1931 -3.5016 4.1159 -4.5895 6.145 0.0983 -1.3857 3.5613 -1.882 1.3142 2.0234 6.1837 -3.6208 4.2721 5.8285 6.5882 6.9177 -5.5847 2.3236 0.3936 -0.4486 -0.3341 -0.5195 0.1544 0.211 -0.029 1.6308 -1.9041 1.6737 0.43 0.8506 2.3296 -1.3332 -0.8722 -2.4976 -1.7537 -1.6775 1.3723 2.2267 -2.5322 1.8663 3.4074 1.1905 -2.0475 -1.2126 -3.5715 -2.7676 2.4022 1.3258 1.1286 -2.0944 -0.4639 0.5995 0.5209 -0.2395 0.1499 0.2859 -0.102 0.2268 0.1409 0.2685 -0.2401 -0.0571 0.3131 -0.1015 -0.2334 -0.5154 0.1327 -0.6035 -0.1181 0.0363 0.1813 0.4651 0.6712 -0.2189 1.2275 -0.3155 -0.8051 0.2208 -0.96 -0.1608 1.036 -0.7008 -0.2315 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B7306800000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.7367 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.556 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18260548887769717749 10411042 1 18048598420092640195 10498660 4 18261670376929705252 10595046 47 18334576875954550878 10616163 171 18411700967401206095 10680689 15 18334584528995448459 10835480 77 18342731914869662240 11405975 8 18339643322371803410 12107183 9 17758671153516173930 12236239 1 17530677714769968346 13167823 11 18335980896326669538 14508225 48 18264756827008504309 14790565 3 17764031264154663473 15196674 1 18411419488540491006 15352361 1 18411701023235183230 15961568 22 18041281088653041652 17492 89 18410857620982963278 17844677 252 18411426111448802104 200 152 17775284963005618634 20300324 65 18408886239166549097 20645477 56 18335983086580551433 20645477 70 17846504691024750774 20871999 31 18408600362106634379 21065201 7 18336259076952278906 21236236 1 18341613703280683857 21267235 1 18336270149726367715 21315763 129 18409164433579783128 221490 88 18340771532891871344 22393880 68 18338521833570875686 2297311 6 18411707616258058383 23402539 116 18260543450804941870 23557571 272 18413394245562195076 23559900 14 18340477967250374337 2871803 45 18410009944677750570 3004659 81 18336266739696544242 3268164 11 17603861195782306087 34797466 226 18059868306802565020 3545911 37 18411421691943265776 4073 2 18187370947950890834 4214541 1 18410856534065242568 4325135 7 18336267933401702980 5104073 3 18341612586314933122 5283173 99 18409445852036090728 559249 180 18263358093034920586 67856867 119 18115873082409070044 77779 3 18411702063081473030 9709674 26 18270404888716312566 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 390.78 12.93 2.52 0.69 12.11 0.13 -0.01 -0.58 -1.52 -2.49 -0.2 0.13 -0.03 0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 858.95 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 209.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 3 7 5 1 4 6 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 -0.15 11 0.47 12 -0.14 13 -0.15 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.16 2 -0.46 20 0.14 21 0.15 22 0.15 23 0.15 24 0.15 25 0.4 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.49 33 0.15 4 -0.62 5 0.09 6 0.35 7 0.4 8 0.1 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 6 4 5 7 10 17 19 rings 6 5 6 7 9 11 14 rings 6 8 12 13 15 16 18 rings 20 0 0 0 1 1 0 0 1 3