54705810 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 8 8 7 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 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 9 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 19 19 20 21 21 21 11 36 10 4 6 10 5 8 7 13 7 15 16 11 14 10 11 12 17 22 23 18 24 18 25 19 26 20 27 21 28 29 30 20 31 32 33 34 35 1 1 2 1 1 1 2 1 1 1 1 2 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 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 -3.0138 -1.0513 0.2797 0.3985 1.7342 1.5406 2.4638 -0.6486 -2.1398 -0.9717 -1.9795 -3.4936 2.0706 -0.2931 1.9577 3.8373 -3.9772 1.0452 3.3237 4.2524 -5.3351 -3.4448 -4.2298 3.1037 -1.0421 1.2519 4.5745 -4.0549 -3.267 1.2965 3.6626 5.3098 -6.086 -5.6728 -5.2866 -2.6868 -2.1076 2.3101 0.4891 -0.8782 -1.2094 1.0633 0.0174 -1.801 0.1424 1.0958 -1.197 0.7775 -2.5709 -3.1488 2.4046 0.3271 1.4049 -3.5261 2.6828 1.6601 2.0639 1.5358 0.0412 -2.8851 -3.9356 3.2194 -0.4623 0.6396 2.1584 -4.5795 3.7149 1.8973 1.3342 2.5067 2.8594 -2.9795 -0.2632 -0.3813 -0.1386 -0.0359 0.1074 -0.0631 0.0909 -0.0689 -0.3345 -0.2926 -0.2301 -0.5005 0.2296 0.0543 -0.1157 0.1947 0.8001 0.201 -0.0107 0.1422 0.6147 -1.2925 -0.8463 0.345 0.0495 -0.2344 0.3147 1.5821 1.1596 0.2971 -0.0496 0.2219 0.2951 1.557 -0.1357 -0.532 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342BE9200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 51.8817 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.832 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 17765974475591086512 10382601 240 18114179696551008330 10411042 1 17402049998834616247 10493431 412 18411421747530102785 10948715 1 18341614853572374407 10967382 1 18337950069821901110 1100329 8 18338515231836902554 12173636 292 18051126188206656142 12390115 104 18197233622495999680 12403260 363 18194669578760049934 12553582 1 17906444433599313278 12644460 14 18262240997478102043 12788726 201 17835509793025554898 13140716 1 18408323267896728875 13583140 156 16516225410299402164 13785724 45 17190955852629271391 138480 1 17906169551376042950 13878862 14 18048581635402879605 14081887 123 17477756253352211864 14178342 30 18340189873807753187 14790565 3 18336837497162421364 15042514 8 17615125920406836026 15196674 1 18338514244052043804 15309172 13 18409168843703834312 15475509 35 16661778644068198395 16087824 20 17762900266464837167 16945 1 18337382721626802966 19591789 44 18337672039435484958 19784866 9 18341612590093175632 20157964 124 18338796690314271285 20510252 161 18126569156871320217 20739085 24 18188783729528590260 21029758 11 17331110010609784799 21197605 99 18337122267191165451 21267235 1 18192153922062561326 21421861 104 18043526118858809088 2334 1 18265329701723686031 23402539 116 17981596375538151790 23558518 356 18190181389290890082 23559900 14 18270964661327598180 238 59 17612826544981230037 23845131 108 18334016095086721827 25147074 1 18270663312935757463 2748010 2 18335986479346148606 283562 15 18122900099860982899 3091708 16 9334272610901710706 335352 9 18410855426348718062 350125 39 18409167739854852706 352729 6 17831860518459977326 474 4 18411699855384107905 5104073 3 18335976575589395144 58807428 26 18336255799786652650 633830 44 18343864437446893932 7364860 26 18267020566203374982 81228 2 17541368485607504344 8272917 22 18268714918001121613 84936 182 18273490173993596441 9709674 26 18125725836364948854 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 415.45 7.46 3.97 0.7 5.6 2.22 0.03 -6.5 1.22 -1.24 0.2 0.26 -0.08 -0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 939.228 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 220.1 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.53 10 0.56 11 0.05 12 0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 0.29 30 0.15 31 0.15 32 0.15 36 0.45 4 -0.15 6 -0.15 8 0.03 9 -0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 donor 1 2 acceptor 1 21 hydrophobe 5 3 4 5 6 7 rings 6 3 4 8 9 10 11 rings 6 4 5 8 13 14 18 rings 6 6 7 15 16 19 20 rings 21 0 0 0 0 0 0 0 1 3