110669 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 16 7 7 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 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 9 10 4 6 7 5 13 14 5 8 21 22 23 9 11 10 12 24 25 26 15 16 17 27 18 28 29 30 31 32 33 34 19 35 20 36 19 37 20 38 39 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 4 2 5 8 21 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 2.9686 -0.0144 -3.5702 -1.3635 -2.2387 0.9303 0.2218 -1.2596 2.3114 1.5328 0.5364 -0.8325 -4.4015 -4.2147 3.2435 1.7617 1.4667 -0.5992 2.822 0.6992 -1.7501 -2.2829 -1.8076 -1.6351 -0.3261 -1.987 -0.4768 -1.8763 -3.9489 -4.5394 -5.3881 -5.2666 -4.1916 -3.7772 4.3109 2.7733 1.1265 -1.4358 3.5483 0.8857 0.8639 -0.0111 -1.0138 -0.413 -0.5943 -1.0419 1.3725 -1.6953 -0.766 1.8876 -2.3766 2.2887 -1.2503 -0.0191 -1.7906 3.2597 -3.3903 3.6506 -3.0977 4.137 0.3584 0.3089 -1.3449 -2.6146 -1.8429 -1.5775 -2.6855 1.9999 -2.0166 -0.34 -1.6287 -0.2849 0.9877 0.0075 -1.5799 3.6602 -4.3983 4.3282 -3.8798 5.1947 0.3338 0.3165 -0.1366 0.7352 -0.5092 0.0805 0.1158 1.5609 0.0407 0.0798 -0.1596 -0.0919 -1.3241 0.7307 -0.2015 -0.1268 -0.4045 -0.3017 -0.4223 -0.3159 1.411 -1.1261 -1.1796 1.1009 2.1161 2.3814 -0.372 -0.0626 -1.9631 -1.9188 -1.0341 0.893 0.2982 1.7324 -0.223 -0.1424 -0.6242 -0.4453 -0.6203 -0.4745 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001B04D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 97.1949 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.402 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18338518512870318995 10693767 8 18131072688085572630 10906281 52 18334585667478715240 10967382 1 18338518641961287928 1100329 8 17978505657501596352 11578080 2 17200196328183495945 116883 192 18195244412581731927 12553582 1 18338525144320637191 12730499 353 18048036569634638971 12788726 201 17901957343773377434 13009979 54 17846508019476679539 13134695 92 18408039602365345479 13140716 1 18049718826408744232 138480 1 18410857659178018549 14790565 3 18193853745449131492 15042514 8 17616820928938439947 15403338 16 17171200089504305864 15490181 7 17255131558354562200 16087824 20 17762062039172389625 16945 1 18338528559098744856 17134986 127 17904762537354008892 17539 30 17907569233941326087 17818456 19 17559411175515179433 18785283 64 18118138084909368947 19591789 44 17617389818926511978 19930381 70 18266174127123381359 20645477 70 18263632030670697559 20775438 99 17546955881762373821 20905425 154 18196936578599873174 21524375 3 17540241473314895849 2255824 54 18340488996762878343 2334 1 17474111376722245232 23419403 2 17608047041318989700 23558518 356 17973729078141892450 23598291 2 18059860592872288423 238 59 17614231888603844981 266924 87 18410289173397141204 2748010 2 18339356358458601592 3060560 45 18195803192095567796 3091708 16 8997583462989436209 352729 6 17619350243789983923 3886686 26 16975303650295437792 46194498 28 18119781799401801903 474 4 18267302217547791643 495365 180 17980468281124586217 532947 4 18196661902556677916 54173680 148 17834115243156505258 6443956 14 18409448064033704853 7164475 11 18049445833739573214 7364860 26 18338518667710038121 81228 2 18118974593877372192 8272917 22 18340490092443756087 84936 182 17914618499656558185 9981440 41 17835514204500242137 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 405.48 5.68 5.18 0.94 5.47 4.14 -0.1 -4.1 0.82 -2.86 0.93 0.64 -0.38 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 857.36 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 228.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 6 5 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.2 10 0.1 11 -0.15 12 -0.15 13 0.27 14 0.27 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 27 0.15 28 0.15 3 -0.81 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.37 40 0.15 5 0.27 6 0.1 7 0.1 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 cation 1 3 cation 6 1 2 6 7 9 10 rings 6 6 9 11 15 17 19 rings 6 7 10 12 16 18 20 rings 20 1 0 1 0 0 0 0 1 1