60187378 -OEChem-04262417483D 61 64 0 1 0 0 0 0 0999 V2000 5.2132 -3.7097 -0.8687 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5754 -4.0169 0.5377 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2847 -4.4277 -1.5894 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0816 -1.9849 3.4924 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9324 0.0324 -2.1836 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0012 -1.5465 1.5185 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5366 3.5841 1.7054 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8631 -0.2122 -0.1540 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0232 1.6259 0.5589 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0139 -2.0127 -0.7623 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7231 -0.0600 1.2879 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7470 -1.1981 1.6739 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5316 -0.5048 -0.6544 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0709 -1.5879 0.3354 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0703 1.3131 1.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2594 0.7896 -0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9606 0.0337 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4944 -2.3907 2.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2429 0.3014 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -1.7151 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1571 1.2023 -1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0128 -1.0057 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1749 1.1287 -1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7334 2.8225 0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1452 0.2476 -1.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3877 -0.7886 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7749 3.1636 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9423 2.3345 -1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4416 -2.1657 -0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5570 4.3661 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8764 -3.5933 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8902 4.3661 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7048 5.6090 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6674 -0.1234 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 -0.8317 2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5744 -0.8692 -1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 -2.5597 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8227 2.1003 1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6953 1.4194 2.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8037 -3.2158 2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2856 -2.7468 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0611 0.8233 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6390 1.8262 -1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7055 1.8789 -0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1016 -1.2441 1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5147 -1.8573 -0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3772 0.5025 -2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6996 -0.2212 -2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0666 0.7509 -2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0795 -0.3916 0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8144 -1.7147 -1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 -2.1547 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6720 2.5370 -2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5493 -2.7558 3.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 -1.8432 -1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9557 -1.5046 -0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0017 5.2973 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4440 3.4311 -0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4041 5.6966 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2830 5.5678 1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0862 6.5117 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 18 1 0 0 0 0 4 54 1 0 0 0 0 5 17 2 0 0 0 0 6 20 2 0 0 0 0 7 24 2 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 24 1 0 0 0 0 10 20 1 0 0 0 0 10 29 1 0 0 0 0 10 52 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 14 20 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 23 2 0 0 0 0 17 19 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 42 1 0 0 0 0 21 25 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 26 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 28 1 0 0 0 0 23 47 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 53 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 M END > 60187378 > 1 > 1 7 21 18 5 20 14 15 11 6 17 16 4 10 12 13 19 9 8 2 3 > 34 1 -0.34 10 -0.73 11 0.3 13 0.44 14 0.06 15 0.3 16 -0.03 17 0.57 18 0.28 19 0.06 2 -0.34 20 0.57 23 -0.15 24 0.62 27 0.01 28 -0.15 29 0.3 3 -0.34 30 -0.15 31 1.02 32 -0.29 33 0.14 4 -0.68 47 0.15 5 -0.57 52 0.37 53 0.15 54 0.4 57 0.15 58 0.15 6 -0.57 7 -0.57 8 -0.66 9 -0.47 > 9.8 > 10 1 10 donor 1 33 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 19 21 22 25 26 rings 6 9 16 23 24 27 28 rings 8 8 9 11 12 13 14 15 16 rings > 33 > 4 > 0 > 1 > 0 > 0 > 1 > 2 > 039662F200000001 > 83.6015 > 50.752 > 10290309 65 17834695051579899724 11045515 52 18191871110960501989 11115154 58 18123186810619014621 11578080 2 17533247321005219245 11763715 3 17979938020335988934 12293681 160 17681553628056934802 12597179 24 18045216291558696873 12788726 201 17612033672749591218 131258 43 18128835074865435342 13149001 5 18114188518736146307 13540713 4 18041288772227707907 13540713 5 17988655077718357281 13590594 115 18122632652279336977 13757389 114 17262737481843580852 14508225 48 18196372515922861502 14955137 171 18270953541061001295 15219462 58 17977424738723746785 15361156 5 17403205615878916486 15439362 3 18410287043061830797 15664445 248 18265885874303539106 15775530 1 17898031232832588163 15927050 60 18126283288275357262 17980427 26 17768011749333148609 1813 80 18128807560803620855 18915476 22 18266753560982021331 20554085 129 17913757581878287112 20775438 99 18192135204754218191 21120745 212 17982456988510992108 21927370 108 18123205510463581218 23419403 2 18044685150444293627 23559900 14 18408601444444200579 244849 19 18114759225595403851 25019877 29 17903637732838030797 283562 15 17756992203497972034 3380486 77 17917718967922905391 4017518 198 18126850620071314364 44802255 64 17614013201886727956 45266715 3 18127987493245208172 5171179 24 18264481802192100269 5265222 85 17685506733822559908 54076057 127 18338238275951374443 57527295 17 18268732600434285653 6004065 56 18410852148978045246 6669772 16 18197219358919795892 7399639 24 17841689848029195114 9981440 41 18049999201436087393 > 618.88 10.53 6.5 2.02 10.61 2.39 1.16 -5.32 -4.65 -16.04 -0.55 1.4 1 2.87 > 1328.039 > 344.2 > 2 5 10 $$$$