70680546 -OEChem-05062422013D 52 54 0 0 0 0 0 0 0999 V2000 -3.9547 1.3222 1.2727 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9238 -0.2243 -2.3867 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8907 1.9424 1.5572 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8862 0.6504 -1.6597 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0752 1.5872 -0.3958 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7739 1.3617 -0.4293 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2591 -0.4868 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0471 0.5826 0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9775 -1.7116 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3863 1.8429 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2422 -2.8008 -0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9164 0.9450 -0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2653 1.2492 0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0182 -3.9890 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4318 1.3258 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5519 1.0084 -0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2909 -0.9284 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0642 -0.1077 -1.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3360 -0.3854 0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2679 1.5750 1.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9019 1.6576 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0738 1.6067 1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5897 1.1455 -3.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5729 -2.2880 -0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6534 -1.2107 2.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8810 -3.1043 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9233 -2.5654 1.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2956 -0.7997 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8504 -0.0673 -1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4323 0.1665 1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0139 0.8563 1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3813 -2.1345 1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9338 -1.3962 0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9951 2.2758 -0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2988 2.5899 0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2867 -3.1551 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8030 -2.3719 -1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0070 1.3396 -1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9975 -3.6761 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4726 -4.4670 0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1762 -4.7344 -1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2351 0.7809 -2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5286 1.8148 2.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 1.8642 2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9607 1.1455 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9375 0.4275 -3.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5053 1.2437 -3.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1176 2.1320 -2.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5566 -2.7235 -1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6877 -0.8125 3.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0944 -4.1578 0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1659 -3.1993 2.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 18 2 0 0 0 0 3 21 2 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 4 23 1 0 0 0 0 5 10 1 0 0 0 0 5 21 1 0 0 0 0 5 38 1 0 0 0 0 6 15 1 0 0 0 0 6 21 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 20 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 24 2 0 0 0 0 19 25 2 0 0 0 0 20 22 2 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 70680546 > 1 > 1 58 107 100 102 10 72 25 69 85 78 95 31 70 61 111 36 73 11 93 84 50 4 63 46 24 91 48 44 104 8 29 15 59 96 54 82 30 92 117 33 28 112 2 39 81 90 37 88 3 113 108 42 109 9 60 20 38 86 47 23 103 26 76 98 67 51 40 6 17 35 18 53 65 19 77 66 21 12 118 41 57 106 116 79 64 55 94 101 119 110 7 80 71 16 89 13 32 45 56 34 49 74 52 115 105 5 14 62 99 68 87 114 22 83 43 97 27 75 > 31 1 -0.2 10 0.3 12 0.12 13 0.1 15 0.12 16 -0.15 17 0.09 18 0.54 19 0.1 2 -0.57 20 -0.15 21 0.69 22 -0.15 23 0.3 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 38 0.37 4 -0.48 42 0.15 43 0.15 44 0.15 45 0.37 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 6 -0.55 > 8.4 > 9 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 4 7 8 9 11 hydrophobe 6 12 13 15 16 20 22 rings 6 17 19 24 25 26 27 rings 7 1 4 12 13 17 18 19 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 04367FE200000001 > 83.5207 > 45.735 > 10740516 88 17753062867069179219 11393246 34 18261107521724235215 12422481 6 16271664328973152460 12717326 25 18261685766351038755 12895837 130 10737548541557330259 13533116 47 18272929436977025912 1361 4 18338240478874322346 13782708 43 18260266361179731730 14211702 104 18341337747258074122 14739800 52 11887136283357116430 14950920 106 17416694742070267171 15082195 135 13840265914457920904 15152005 77 17973735967708832155 15326921 28 15696613056371588249 15352257 5 18408327705051554786 19958102 18 17749388213087343434 20398071 356 18411425003489833570 21033648 144 8142075472982322992 21682296 61 18410575097743458486 2303208 19 18260545649875852228 23379529 103 16809834778434828395 23522609 53 16484742119289267352 23559900 14 15430875591279419565 23569914 2 11526262144975158506 25122255 55 18334577966612623570 2748736 6 8718541676216637898 2838139 119 9078576783768249234 328310 630 11746937573090212246 3610482 184 15502647148931874333 3862424 121 17678485093558749002 4169191 19 8718536212992097482 4258327 124 10953744417145132521 44880568 143 17240758506455451092 484985 159 18270961366934662399 5104073 3 15984814999945476568 531348 171 17168406195702801065 6034566 193 11602825683412505624 6608658 132 14851598869664361894 999808 66 18341615893635273382 > 532.82 20.06 3.59 2.09 44.35 3.85 0.95 21.01 0.04 4.16 -0.64 -3.81 -0.37 2.5 > 1108.911 > 302.5 > 2 5 10 $$$$