68288506 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 36 37 38 39 40 41 8 8 7 7 7 6 6 6 6 6 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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 9 10 11 11 12 13 13 14 14 17 17 18 18 19 19 20 20 21 21 22 23 23 24 25 25 26 15 16 7 15 30 16 21 34 24 26 7 8 10 11 14 16 10 12 13 27 12 28 29 17 18 15 31 19 32 20 33 22 35 22 36 23 24 37 25 38 39 26 40 41 2 2 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 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 29 30 31 32 33 34 35 36 37 38 39 40 41 -1.0862 -1.9229 0.7712 -2.387 -4.68 0.5953 1.368 -0.8316 2.5872 1.2252 2.73 3.3383 3.2199 -1.3731 -0.5605 -1.7697 3.2577 3.7916 3.8673 4.4011 -3.3419 4.439 -3.8764 -3.7729 -4.8123 -5.1773 0.652 3.3225 4.3979 1.3567 -2.4225 2.8167 3.7707 -2.1379 3.8968 4.8463 4.9136 -3.5718 -3.4258 -5.2422 -5.9035 5.2044 0.3821 3.8618 0.0385 -2.5636 1.4809 2.5917 1.6909 0.1005 0.2318 2.463 1.2136 -1.1987 2.9146 4.0959 0.6355 -2.0298 -1.6196 -3.2818 -2.8715 -1.0074 -3.7027 -1.5071 -1.5649 -2.5345 -3.0237 -0.6479 3.3269 1.1246 4.6458 3.1006 -1.7172 -0.9842 0.3757 -3.9291 -3.1994 -4.6776 -1.1047 -1.2554 -2.9395 -3.8249 -0.1881 1.9772 -0.3743 -0.3059 0.9868 0.0887 -0.2858 0.3789 -0.1224 0.1663 -0.5751 -0.4921 -0.0379 0.2858 -0.1103 0.7842 -1.1576 1.1626 -1.0766 1.2437 -0.2908 0.1241 -1.4732 0.9021 -1.4271 -0.1833 0.4543 -0.8645 -0.7192 -0.648 0.4949 -2.1012 2.045 -1.2338 -1.9483 2.1786 0.1873 -2.4356 1.8776 -2.3359 -0.0929 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0411FFFA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.2459 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.698 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 102385 1 18410855417728258408 10622 236 18129936901523067383 10940486 97 17902809461822951476 11014199 57 18338519638341238894 11103572 155 17691960880522514263 11135926 11 18193276518785976316 11227688 84 18047222836240078394 11552529 35 17984701117676545890 11578080 2 17917696998738458041 11607047 191 16336369738202311465 12107183 9 18270135560766464795 12422481 6 17773335460582207923 12553582 1 18339370758935162930 13004483 165 18341889667455638165 13083527 12 18336249220345420672 13690498 29 18121524378854486894 13785724 45 18269857388145435191 13911987 19 17755600565527819700 13955234 65 17907578382849336185 14114206 34 17387146277490782922 14429380 30 18336547132025472586 1454969 45 18339074995615075984 14844126 61 17830456081507790642 14848160 33 18337669818906004447 14863182 85 18121782991762744916 14866123 147 18050848815182221369 15042514 8 18266745671364683209 15250474 111 17697311082084324031 15484559 13 17764600106528519132 17138139 8 16262350654042597767 17492 89 18411702067076422606 17818456 19 17773905080804190449 17974551 9 14903154797701741262 19026451 147 18336818797043411890 19319366 153 17480016840800424589 20028762 73 17765998295005091717 20775438 99 17907252742513788789 20775530 9 18342181059190400106 21133410 171 17467299584177107443 21133410 52 17838597205493850798 21133410 58 18267004215897045327 21133410 62 16104143085290292382 21285901 2 17532918609957316101 22033318 11 17983333463157001155 22849339 104 17692550917915266446 23559900 14 17619070530805094486 23569914 152 17978469167881872695 25222932 49 17910960467347170279 3383291 50 17834393419598787657 345986 75 17846226613240434491 4017518 198 17041473917711425662 44062 13 18263077730596924159 46194498 28 17388814477359161373 463206 1 18264773348893330954 508706 21 17838903633470760030 5223283 242 18188192279126507911 5309563 4 18339082687015357774 56633871 153 18198072374053830891 59025328 239 17841676821002178543 59682541 52 18123727998342497343 613672 6 18337938043761206131 6433294 58 18049162468945889443 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 508.39 10.29 6.38 1.24 4.74 4.99 -0.12 -16.31 0.55 -0.41 0.79 0.36 -0.8 -1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1133.589 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 267.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 12 9 5 10 13 7 6 4 8 3 11 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.57 10 -0.15 11 -0.15 12 -0.15 14 -0.14 15 0.62 16 0.62 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.12 22 -0.15 23 -0.15 24 0.16 25 -0.15 26 0.16 27 0.15 28 0.15 29 0.15 3 -0.55 30 0.37 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 5 -0.62 6 0.03 7 0.12 8 -0.01 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 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 6 13 17 18 19 20 22 rings 6 3 6 7 8 14 15 rings 6 5 21 23 24 25 26 rings 6 6 7 9 10 11 12 rings 26 0 0 0 0 0 0 0 1 4