60542099 -OEChem-05062423523D 40 41 0 1 0 0 0 0 0999 V2000 3.7134 0.5153 -1.4206 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 -2.6018 0.8928 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8002 1.3352 -1.6901 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2134 0.7903 0.6406 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1691 2.4840 0.9763 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8387 -0.7878 -0.9029 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9279 2.2037 1.3934 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3840 -0.7272 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1592 -1.1847 -1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1345 0.3845 0.3477 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9923 -1.5403 -0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 -1.2572 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 0.0579 -0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0932 -1.0004 1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2473 0.5696 -0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9607 -2.5673 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9565 0.2964 0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4845 -0.3032 0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3794 -0.4885 1.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1559 1.7904 0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0088 1.5670 -2.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8691 0.4641 1.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9927 -1.8785 -1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 -1.2825 -2.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3813 -0.1810 0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3728 0.2395 -1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6919 -1.5807 2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 -3.2767 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2783 0.2115 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7855 -0.3066 1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 -1.3465 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8689 -0.7361 2.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 1.6215 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8114 3.1225 1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6033 2.1938 -3.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7985 0.6362 -3.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0989 2.1298 -2.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0363 -0.6143 1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3410 0.8811 2.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8562 0.9372 1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 17 1 0 0 0 0 4 22 1 0 0 0 0 5 20 2 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 20 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 10 25 1 0 0 0 0 11 16 2 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 14 19 2 0 0 0 0 14 27 1 0 0 0 0 15 17 2 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 60542099 > 1 > 5 88 17 78 92 93 56 75 110 73 103 66 40 19 112 45 46 76 74 28 10 21 71 51 47 104 41 82 72 50 94 70 95 61 99 35 83 36 84 98 1 49 2 13 37 20 43 97 67 34 9 108 6 15 7 38 3 102 86 12 80 90 23 60 69 30 106 68 96 100 57 111 25 33 79 48 31 59 18 107 42 29 22 109 114 81 24 16 101 91 54 89 58 87 8 65 32 85 4 11 27 14 44 64 52 26 39 62 63 77 105 53 115 55 113 > 27 1 -0.46 10 0.29 11 0.05 12 0.33 13 -0.15 14 -0.15 15 0.08 16 -0.11 17 0.08 19 -0.15 2 -0.08 20 0.57 21 0.28 22 0.28 26 0.15 27 0.15 28 0.15 3 -0.36 32 0.15 33 0.37 34 0.37 4 -0.36 5 -0.57 6 -0.57 7 -0.8 8 0.05 9 0.41 > 7 > 8 1 18 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 5 2 6 11 12 16 rings 6 8 13 14 15 17 19 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 039BCC9300000005 > 68.9544 > 40.601 > 10319926 262 17168136789668445322 11595378 159 16008751311946716397 11725454 13 18337941359802603782 12236239 1 16630528397239386631 12403259 415 18260830384616488342 12616971 3 17632574911966770694 12633257 1 17240773924912632913 12670546 177 14117798011931802082 12670546 56 14996285833429399798 12892183 10 16805590465555498104 13103583 49 14851875925146059068 13583140 156 18334569148892232362 13955234 65 18268438935987733962 14178342 30 16443628982849957439 14251764 30 13840807887806887296 14251764 38 17984699184698760120 14790565 3 11381072845439135099 14932701 244 17770765012396100527 15342168 16 17988931092904871625 17349148 13 16443350909487546559 1768 210 17056659706816104072 1813 80 16769598884655813670 18186145 218 18339091405899630878 193927 3 9439404639889509894 19784866 240 12396302564854480603 20645477 56 18334579031638185183 20871999 31 12751244700614334134 21033648 29 18186796963646107420 21033650 10 13829313670301285754 21401589 2 18267013037262751624 21475661 188 18270403909811513000 21591340 35 16382789508171321524 21792934 111 17386009408954923441 22079108 93 18341624723971937563 22122407 14 17843707494752014993 23557571 272 17530969038159429709 23559900 14 17459751402164878846 2838139 119 17489864977762354488 3004659 81 14548470050942696838 314194 84 10881398708427740384 341906 21 17313101934402367452 3886686 26 15505999465696370033 4463277 69 8070029952129132170 474 4 18060705000496015514 495365 180 18043234761136450535 5104073 3 17532662222200884473 573450 72 15863790590928771743 574716 61 17131828776593687021 57724786 102 18341897454638125320 633830 44 17917717898264791750 6913067 236 17895193342124516903 7808743 9 17898024661964765364 > 432.88 12.3 2.46 2.01 1.52 0.39 -0.44 -6.26 4.91 -1.63 0.02 0.6 -1.14 2.91 > 882.004 > 254.9 > 2 5 10 $$$$