49879767 -OEChem-06191304013D 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 > 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 $$$$