54705810 -OEChem-05082414453D 36 39 0 0 0 0 0 0 0999 V2000 -3.0138 -2.1076 -0.2632 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0513 2.3101 -0.3813 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2797 0.4891 -0.1386 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 -0.8782 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7342 -1.2094 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5406 1.0633 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4638 0.0174 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6486 -1.8010 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1398 0.1424 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9717 1.0958 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9795 -1.1970 -0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4936 0.7775 -0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0706 -2.5709 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2931 -3.1488 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9577 2.4046 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8373 0.3271 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9772 1.4049 0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0452 -3.5261 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3237 2.6828 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2524 1.6601 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3351 2.0639 0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4448 1.5358 -1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2298 0.0412 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1037 -2.8851 0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0421 -3.9356 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2519 3.2194 -0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5745 -0.4623 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0549 0.6396 1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2670 2.1584 1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2965 -4.5795 0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6626 3.7149 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3098 1.8973 0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0860 1.3342 0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6728 2.5067 1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2866 2.8594 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6868 -2.9795 -0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 36 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 15 2 0 0 0 0 7 16 2 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 17 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 18 2 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 0 0 0 0 15 19 1 0 0 0 0 15 26 1 0 0 0 0 16 20 1 0 0 0 0 16 27 1 0 0 0 0 17 21 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 54705810 > 0.6 > 1 2 > 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 > 2 > 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 > 1 > 3 > 0342BE9200000001 > 51.8817 > 35.832 > 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 > 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 > 939.228 > 220.1 > 2 5 10 $$$$