56689955 -OEChem-04242421493D 56 58 0 0 0 0 0 0 0999 V2000 3.6076 0.6969 0.0495 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3283 3.8772 -0.8549 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8695 -0.5573 0.2859 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9837 2.2912 -0.4394 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3793 0.0531 0.1567 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0275 3.2741 -0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8161 -1.2920 0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3933 4.1026 0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4140 0.9950 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0274 -2.1912 -0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 2.7288 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 0.2864 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4668 5.1519 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3519 1.6772 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4526 -3.5909 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7674 6.0014 1.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6501 2.0013 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8075 -3.8993 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4906 -4.5765 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7207 1.0617 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2004 -5.1933 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8833 -5.8703 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2383 -6.1788 0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0155 1.3998 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1490 0.4883 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9562 -0.8922 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4149 1.0056 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0293 -1.7554 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4881 0.1427 0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2953 -1.2380 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9208 2.7660 -1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 3.9397 -1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 -1.7409 1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 -1.2340 1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7436 3.4382 1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4953 4.6015 0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1066 -2.2387 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -1.7494 -1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1330 5.8039 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3862 4.6574 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8731 6.5356 1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5382 6.7428 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1300 5.3826 2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9502 3.0091 -0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5660 -3.1392 -0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4319 -4.3476 -0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6179 0.0786 0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2554 -5.4333 0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1343 -6.6377 0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5440 -7.1863 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2865 2.4079 -0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -1.3472 -0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5833 2.0788 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8815 -2.8304 0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4739 0.5453 0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1313 -1.9099 0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 11 2 0 0 0 0 3 12 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 13 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 10 15 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 19 22 2 0 0 0 0 19 46 1 0 0 0 0 20 24 2 0 0 0 0 20 47 1 0 0 0 0 21 23 2 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 56689955 > 1 > 1 9 16 13 6 10 5 11 2 7 14 17 12 3 4 8 15 > 40 1 -0.57 10 0.14 11 0.62 12 0.62 14 0.03 15 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.18 25 0.03 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 4 -0.42 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.42 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 0.3 7 0.3 9 0.69 > 8.4 > 7 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 6 15 18 19 21 22 23 rings 6 25 26 27 28 29 30 rings 6 4 5 9 11 12 14 rings > 30 > 0 > 0 > 2 > 0 > 0 > 1 > 1 > 0361052300000001 > 80.0842 > 35.522 > 10074138 170 17478025612389724008 10319688 140 18409451379933157887 10319688 45 17617941327086965946 10411042 1 18121501241422758983 10622 236 18058424626993599631 11136131 41 18263072387167510819 11719270 70 18337668740805954969 11963148 33 18335978688249918214 12107183 9 17981618066009291529 12293681 25 17896624858787230579 13248334 5 18411138026448929096 13692114 37 18193553595806074042 13955234 65 18411984658617646593 14790565 3 18050288373136480885 15320467 1 18193277391314404843 15400415 2 18122064471208872813 15803439 3 17102047503559695374 15927050 60 18197219354694004535 16992752 21 17978803303067743422 16993438 75 17613440364855027923 17492 89 18338235960631491031 17859628 70 18410293592717651637 19319366 153 18271522125705605189 20505436 4 17845375625568820773 21049683 271 18336555898226991862 21130935 74 18410020940822371659 22311459 1 18410856547366979844 23559900 14 18265325115405631937 24180151 214 17843419606893480073 249999 5 18412544335827152129 32027 91 18264764356059351847 3421961 26 18339079277001546983 3627633 1 17618785756660387140 4403749 210 17760362588978969849 44280117 145 17402057691686085622 4461854 278 17688045514644913235 5309563 4 18122064208819982079 6058803 2 18202565056317433169 613672 6 17903608827639594967 6673363 416 18052829040769159598 6695519 79 17980505638781334673 6697151 62 17977638958770581229 6700243 42 17123412887557815182 70251023 43 18263369083845227041 77188 2 18122906426273632148 7970288 3 18048598119165464899 9658208 31 17908993445667093268 > 589.82 14.91 10.56 0.81 36.5 5.46 0.06 0.79 2.93 -27.73 1.93 -0.37 -0.53 1.44 > 1249.592 > 326.2 > 2 5 10 $$$$