179342 -OEChem-04242409573D 41 43 0 0 0 0 0 0 0999 V2000 3.9984 0.3452 1.1562 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1927 1.5535 -0.0069 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9920 -0.7190 -0.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1518 2.6964 0.0787 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1070 0.2012 -1.1496 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7516 0.3358 -1.3942 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1895 -0.8793 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7174 0.0631 0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6659 -0.8629 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5039 0.3311 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3145 0.3201 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3714 0.1919 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4178 -2.0519 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3659 -0.7692 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1097 0.4048 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6587 1.2293 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4038 -1.2785 0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0196 -1.9973 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3641 -2.2001 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5740 1.6137 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5940 0.5744 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0838 0.4185 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8084 0.4791 0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6365 0.0864 1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8787 -3.0353 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6736 1.3973 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8379 1.2558 -0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6250 1.1306 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2195 2.1902 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7810 -2.1232 0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3717 -1.3626 0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5710 -1.3699 -0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4485 -2.9221 -0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4482 -2.1284 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1644 -2.7508 0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0260 -2.8019 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3393 1.1543 0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2705 1.1151 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2466 0.7052 -0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0587 1.2959 0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3047 -0.4038 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 22 1 0 0 0 0 2 10 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 21 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 12 2 0 0 0 0 6 22 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 24 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 15 1 0 0 0 0 11 20 1 0 0 0 0 11 23 1 0 0 0 0 13 18 2 0 0 0 0 13 25 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 179342 > 0.8 > 1 47 15 27 7 24 4 33 59 48 51 55 26 20 37 38 13 23 21 43 30 2 49 31 41 25 52 50 39 18 54 46 35 36 22 53 40 17 14 45 60 28 5 12 3 34 42 32 58 16 56 61 9 57 44 10 11 19 8 6 29 > 24 1 -0.08 10 0.08 11 -0.12 12 0.2 13 -0.15 14 0.08 15 -0.15 18 -0.15 19 0.14 2 -0.23 20 0.71 21 0.46 22 0.2 23 0.14 25 0.15 26 0.15 3 -0.36 33 0.15 4 -0.57 5 -0.34 6 -0.34 7 0.03 8 0.18 9 -0.17 > 4 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 8 16 17 hydrophobe 5 1 5 6 12 22 rings 6 2 7 9 10 11 20 rings 6 7 10 13 14 15 18 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0002BC8E00000001 > 63.4208 > 42.117 > 10 15 18130506426986177906 100830 39 18410854322220986440 10299344 5 18113054931475789890 10319926 262 18341880935628961514 10411042 1 17907014329512293423 10674148 151 18260546707165879290 10730089 173 18411699881159036961 11315181 36 18114462344354548757 11524674 6 17275102855486085438 11719270 70 17703791397696966710 12091667 2 18342455967372916927 12166972 35 18335140925298917276 12236239 1 17967533497533434894 12390115 104 18200606778900569537 12616971 3 17167867486871631774 13073987 5 18409730638406290858 13533116 47 17560521699492206622 13885169 127 18411135827620482178 14251752 14 18411135818967263722 14251764 18 18186521033936126478 14933364 13 18412824703393234664 15021287 119 17240767297688691372 15042514 8 18121782987658058259 15183329 4 18335428954316003102 15419008 47 17632576054560473728 15461852 350 17775281711430571957 1577012 14 17968104144147547844 16079462 125 17632289090957767288 16087824 20 18411981357560106167 17093844 174 18335698360424062369 17844677 252 18340209690681641088 19489759 90 18412262848323936963 20281389 69 18408884036291626232 21033648 29 17774424088825516624 21130935 74 18409165507269113354 21150785 3 14261346960029887159 21267235 1 18334017228240441955 21315759 40 17240482549952383178 21792961 116 17346325878372002960 23035841 295 8935005871412776700 23081809 10 17895201025704607868 23402539 116 18413386562124120199 23522609 53 17605017878195195460 23536379 177 18408040715405050570 23559900 14 18201151160860985864 23569943 247 17242154757785047842 3004659 81 18334303063600364910 335352 9 18411134767043310541 3545911 37 18342176652458664595 4073 2 18041845129670041586 5104073 3 18339088077405517315 5385378 56 18269563749546977259 559249 180 18408038502890621194 59755656 215 18341616975903728646 59755656 520 18410847772248102223 636775 72 18059857238366492769 7226269 152 18202001014555985520 9965369 4 18335136462632263402 9981440 41 18334866000310902955 > 449.61 21.05 1.95 0.83 23.95 0.1 0.05 -3.09 -2.7 -3.15 -0.07 0.98 -0.04 -0.13 > 949.033 > 257.3 > 2 5 10 $$$$