70689178 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 9 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 2 2 3 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 9 11 16 18 19 6 7 15 8 20 9 21 10 18 10 22 12 17 13 23 14 24 16 25 17 19 1 2 1 3 3 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 3 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 3.9461 -3.0602 5.7125 -5.8695 1.7149 2.6363 2.1573 4.0002 3.5211 4.4426 -2.256 -2.7161 -4.0901 -4.9497 0.3175 -4.3896 -0.8571 4.9453 -5.2055 2.2911 1.4517 5.5024 -2.0379 -4.4901 -6.0234 -3.0533 -0.3893 2.3799 -2.1351 -0.2143 0.7956 -1.5145 0.5053 -1.8049 -0.7949 0.6294 1.8746 2.0883 1.0646 0.0828 -0.1445 0.3324 1.5398 -1.2419 1.8107 -2.3128 -1.0371 2.668 3.0507 1.2226 -0.55 0.1703 0.7144 0.8821 -0.1054 0.1713 -0.3488 0.2043 -0.3157 -0.0393 -0.208 -0.6047 -0.6137 -0.2311 -0.1415 0.1487 -0.1719 0.4858 0.553 0.3607 -0.5662 -0.0175 -0.9016 -0.9182 -0.2354 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436A19A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 30.1613 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18264200478282790232 10835480 77 18410566271886800405 10912923 1 17346313782884040015 11287383 113 18409729560348043312 11405975 8 18266740177742503673 12107183 9 17551238363113332881 12507560 40 18411136918041178005 12596602 18 17775015604311407755 12616971 3 17774993575481804902 12730499 353 18342461474000837002 13073987 5 18343587321919919825 13167823 11 18410008797773653031 13911882 115 18337681900548729426 13955234 65 18273209782224356986 14251732 16 18337109072143854641 14341114 176 18410580548320831081 14461889 52 18337104670023935810 146900 427 17704072936369686266 15196674 1 18410012109219565151 15880784 105 18412832369551266083 15961568 22 17748831838966775172 1768 85 17772462649527720393 17844677 252 18341337690753644693 20645477 70 18201157638098955558 21065198 57 18266177240642335677 21065199 12 18410292488810810349 21065201 7 18040995081836096513 221490 88 18340207375989440158 23402539 116 17894625964022552317 23559900 14 18266172821020650686 239999 70 18271246019897184390 312423 11 17631182900597914616 3545911 37 18413108381508761420 4073 2 18259708895372228339 4214541 1 18336547110439099717 5104073 3 18338234869039996033 542803 24 15841835555456363905 77779 3 18410855413041913629 90127 26 18335145236981378337 9709674 26 18261399953004139043 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 368.79 14.89 2.52 0.76 3.64 0.59 0.02 0.01 2.52 -1.08 -0.06 0.12 0 2.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 798.945 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 199.7 Conformer RMSD 7 2012.11.26 0.4 Diverse Conformer ID List 6 2012.11.26 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.19 10 -0.15 11 0.38 12 -0.15 13 -0.15 14 -0.15 15 -0.07 16 0.38 17 -0.07 18 0.48 19 0.48 2 -0.62 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.56 4 -0.56 5 0.07 6 -0.15 7 -0.15 8 0.07 9 0.19 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 2 11 12 13 14 16 rings 6 5 6 7 8 9 10 rings 19 0 0 0 0 0 0 0 1 1