49879767 -OEChem-04182411203D 64 67 0 0 0 0 0 0 0999 V2000 1.2144 -1.7803 0.9446 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8163 3.5106 0.5931 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6073 -0.0771 -2.6751 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8123 0.8468 -0.7306 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2242 -0.3736 -2.4707 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6987 -0.9830 0.4885 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2781 1.8070 2.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8071 -1.0657 -0.4824 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 -1.8707 1.6905 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5804 2.4384 -0.0874 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1781 -0.7992 -0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 -0.8199 -1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5068 -1.5736 0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5288 -1.1888 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2482 -0.2886 -2.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7345 -1.0674 -1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0196 -1.4156 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0041 -0.4498 -0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2424 -2.7349 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7013 -1.6468 1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2117 -0.8033 0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4499 -3.0885 0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4346 -2.1227 0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8723 1.8338 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4612 -2.6583 0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2848 -0.4126 1.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7257 0.3976 -4.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8046 -2.4355 0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6283 -0.1898 1.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3881 -1.2011 0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4872 2.0183 0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2029 2.7118 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4323 3.1280 -0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6159 2.5658 1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9254 3.3982 -0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7417 2.8361 1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5124 3.2523 0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2310 0.3019 0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5881 0.0408 -0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7336 -1.7185 -0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8477 -1.0269 -3.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7426 0.6786 -2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 -0.6564 -2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4995 -3.5107 -0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9990 -0.0700 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 -4.1169 0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3769 -2.3994 1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5811 1.5934 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1938 2.7774 -0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0178 -3.6264 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7031 0.3780 2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7869 0.5427 -4.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3208 -0.3336 -4.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2123 1.3573 -4.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3916 -3.2273 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0175 0.7914 1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9310 2.5641 -1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8768 3.2434 -1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1461 2.2457 2.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5265 3.7196 -1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2006 2.7214 2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2086 0.4902 1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7358 1.0951 0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2833 0.3000 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 37 1 0 0 0 0 3 15 1 0 0 0 0 3 27 1 0 0 0 0 4 18 1 0 0 0 0 4 24 1 0 0 0 0 5 12 2 0 0 0 0 6 30 1 0 0 0 0 6 38 1 0 0 0 0 7 31 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 13 2 0 0 0 0 9 20 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 57 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 14 16 2 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 31 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 28 1 0 0 0 0 25 50 1 0 0 0 0 26 29 2 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 30 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 58 1 0 0 0 0 34 36 2 0 0 0 0 34 59 1 0 0 0 0 35 37 2 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 M END > 49879767 > 1.2 > 2 18 22 33 29 37 17 39 11 26 45 30 28 24 6 42 12 16 15 21 34 19 8 9 25 27 41 38 20 31 3 4 23 43 40 14 32 36 5 1 44 35 10 7 13 > 52 1 -0.24 10 -0.55 11 0.3 12 0.62 13 0.65 14 0.12 15 0.28 16 -0.18 17 0.03 18 0.08 19 -0.15 2 -0.19 20 0.18 21 -0.15 22 -0.15 23 -0.15 24 0.34 25 -0.15 26 -0.15 27 0.28 28 -0.15 29 -0.15 3 -0.56 30 0.08 31 0.57 32 0.12 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.19 38 0.28 4 -0.36 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 50 0.15 51 0.15 55 0.15 56 0.15 57 0.37 58 0.15 59 0.15 6 -0.36 60 0.15 61 0.15 7 -0.57 8 -0.42 9 -0.63 > 11.4 > 10 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 1 8 12 13 14 rings 6 17 18 19 21 22 23 rings 6 20 25 26 28 29 30 rings 6 32 33 34 35 36 37 rings > 38 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 02F91AD700000002 > 162.1697 > 50.75 > 11135609 12 18260827103362291780 11135926 11 18123180466984505876 11578080 2 17749655304624592277 12107698 1 18341897363752124875 12422481 6 17988937638572297968 12608794 3 17775273967736743630 13782708 43 17967530211625724915 14040221 97 17750802245223382116 14415360 78 17404291297353094756 15968369 153 18060131020792674208 20764821 26 18335715900764946896 22223350 30 17606703549763822987 23559900 14 18337392764030793131 24893992 56 18187372056611421427 27425 322 13254785837885313410 392239 28 18337403633812031017 4112364 45 16343706577403629443 4144715 1 18191036801137957571 469060 322 16951142663683715574 > 734.31 14.04 4.32 2.27 0.07 3.26 2.27 -8.6 -2.68 -1.47 -1.24 2.93 0.34 1.07 > 1578.634 > 409.6 > 2 5 10 $$$$