69524392 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 8 8 7 7 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 5 5 5 6 6 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 8 18 7 6 7 19 18 7 8 9 10 11 12 13 20 15 21 16 22 14 23 14 24 25 17 26 17 27 28 1 1 2 1 1 1 3 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 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 -2.1611 0.1812 0.9521 -2.6563 -1.385 2.3387 -0.0256 -2.4075 -1.6582 2.8835 3.1593 -3.7034 -2.9542 -3.9768 4.2489 4.5246 5.0695 -2.4297 0.6407 -0.8741 2.3143 2.7476 -4.5154 -3.1675 -4.9863 4.6745 5.1637 6.1326 1.542 0.164 -0.5547 3.2109 -0.7064 -0.2717 -0.334 0.2421 -2.0323 0.302 -0.5665 -0.1353 -2.4098 -1.4612 0.5809 -0.2877 0.2861 2.4315 -0.9631 -2.7852 0.5588 -1.0137 0.5872 -3.4425 -1.7559 1.0278 -0.5172 0.5032 0.625 1.7972 -0.2994 -1.1659 0.3136 -0.2384 0.6797 0.2975 -0.0224 0.9104 -1.327 -0.0546 -0.3745 -0.3906 0.9705 -1.2671 -0.1182 -0.3358 -1.1785 -0.0093 1.7923 -2.2282 -0.0609 -0.6342 -0.6618 1.8644 -2.1147 -0.0715 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0424DBA800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.8347 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.468 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18336541603853644068 10646746 165 18412825764118151328 10680689 15 18409739464690359954 11833330 49 18335416915528135221 12107183 9 17684071501690642018 12173636 292 18337384929625017807 12236239 1 17530959202605427963 13296908 3 17489874842880148898 13583140 156 18130205096312523322 13675066 3 12179846121773409598 14142880 1 17749666278018373989 15961568 22 18119523486947055324 17357779 13 18129361848103080541 1741750 31 18266737970203393881 17818456 19 17902214625800254880 18186145 218 18131073684401433202 19141452 34 17488467545601880511 192875 21 17749389312261263284 19433438 38 18201722851447290086 19489759 90 18410009944909488994 1986462 14 18272657839633512622 200 152 16009022929841905915 20300324 65 18334579065760137437 20645477 56 18340775853291445337 20645477 70 16988572264882577246 20693207 138 17773899561285736454 20871999 31 18343017770622863173 21033650 10 18117300098425571740 21065201 7 18411982455869213818 21079973 296 18130789022469694722 21864079 5 17676788503961358316 22094290 60 18411139159945631995 22393880 68 18270688558864423350 22943178 12 17988926665326514862 2297311 6 18341343278490136311 23402539 116 18410567427127066359 23557571 272 18272370875535889824 23559900 14 17988082176241100110 2838139 119 16082188742102496359 3268164 11 18410849962733683589 4028521 119 18335978701413329829 4214541 1 18343024372045450498 5104073 3 17275113808259409954 5281201 14 18202291307759781612 559249 180 18265049129402900690 573450 72 18261944181342687050 9709674 26 18131360725698626742 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 348.73 9.57 2.32 1.18 8.67 1.49 0.04 -0.4 -1.69 -4 -0.81 0.82 0.21 0.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 751.321 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 188.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 9 18 14 19 12 20 29 13 24 25 21 27 7 26 22 28 16 11 2 10 5 15 3 6 8 4 23 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.13 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.6 19 0.37 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.55 4 -0.56 5 0.09 6 0.12 7 0.54 8 0.08 9 -0.15 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 6 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 6 5 8 9 12 13 14 rings 6 6 10 11 15 16 17 rings 18 0 0 0 0 0 0 0 1 2