54636312 -OEChem-04242423533D 73 75 0 1 0 0 0 0 0999 V2000 -6.3246 0.0926 -1.6382 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6661 4.0098 -1.0666 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 0.3334 1.4967 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 -1.4197 2.2795 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2577 2.7552 0.3302 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3620 -0.0077 -1.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6574 -1.2181 -1.3138 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7329 0.6451 1.6271 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1424 1.5823 -1.3646 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5252 -0.3800 0.4398 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4717 -1.6439 0.3756 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8156 1.6470 -0.5155 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8856 2.8767 -0.6849 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7298 1.8286 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2575 2.6970 -1.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 0.5548 2.7229 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6428 1.3816 -1.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5182 -0.3508 2.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 1.8937 3.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6211 -0.4663 1.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9733 1.7069 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 0.3679 -2.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4495 0.4595 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5986 -0.2440 1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0467 5.2205 -0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7419 0.0158 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0555 -1.4456 1.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0926 -1.4435 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1849 -1.1774 0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3425 -1.9083 1.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9900 -1.1716 -1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7522 -2.7627 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5471 -2.2189 -2.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3095 -3.8102 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4521 -1.0547 -0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2069 -3.5383 -1.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7251 -1.8717 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8850 -1.9351 -1.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1974 0.7624 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 3.0647 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7533 2.0541 0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4414 2.7055 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1267 2.5783 -2.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8829 3.5958 -1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2352 0.0427 3.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0075 1.3061 -2.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1805 0.4345 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3768 2.1744 -1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0074 -0.5974 3.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8583 -1.2756 1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6624 2.4752 2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6379 1.7282 4.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1173 2.5012 3.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0777 -0.1311 -1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8432 -0.3266 -1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0404 0.6448 -3.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8728 5.2341 0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1134 5.4002 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7293 6.0412 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7985 0.5390 0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3339 0.6281 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4425 -2.0470 2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6786 -2.8444 1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0424 -3.0354 0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7204 -2.5222 0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2455 -2.0069 -2.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0404 -4.8375 -0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6396 -4.3536 -2.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1238 -1.9589 0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4930 -2.8666 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5602 -1.3809 -2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7171 -2.9287 -1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3484 -2.0208 -0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 13 1 0 0 0 0 2 25 1 0 0 0 0 3 18 1 0 0 0 0 3 24 1 0 0 0 0 4 20 2 0 0 0 0 5 21 2 0 0 0 0 6 35 2 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 20 1 0 0 0 0 10 28 1 0 0 0 0 10 60 1 0 0 0 0 11 29 1 0 0 0 0 11 35 1 0 0 0 0 11 65 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 21 23 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 29 2 0 0 0 0 26 61 1 0 0 0 0 27 30 2 0 0 0 0 27 62 1 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 29 30 1 0 0 0 0 30 63 1 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 32 64 1 0 0 0 0 33 36 1 0 0 0 0 33 66 1 0 0 0 0 34 36 2 0 0 0 0 34 67 1 0 0 0 0 35 37 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 M END > 54636312 > 1 > 1 73 33 3 46 32 2 45 30 66 55 19 52 16 17 71 20 74 51 40 76 49 72 78 38 35 53 50 61 83 24 7 62 25 77 15 4 80 44 39 22 31 11 42 75 43 6 47 68 26 64 69 5 34 58 21 54 65 67 23 60 13 70 36 18 29 57 37 59 82 81 14 48 12 27 79 8 9 63 10 56 41 28 > 44 1 -0.19 10 -0.55 11 -0.55 13 0.28 14 0.3 15 0.3 16 0.3 18 0.28 2 -0.56 20 0.69 21 0.54 22 0.3 23 0.09 24 0.08 25 0.28 26 -0.15 27 -0.15 28 0.12 29 0.12 3 -0.36 30 -0.15 31 0.19 32 -0.15 33 -0.15 34 -0.15 35 0.57 36 -0.15 37 0.34 38 0.28 4 -0.57 5 -0.57 6 -0.57 60 0.37 61 0.15 62 0.15 63 0.15 64 0.15 65 0.37 66 0.15 67 0.15 68 0.15 7 -0.56 8 -0.66 9 -0.66 > 9.8 > 10 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 23 24 26 27 29 30 rings 6 28 31 32 33 34 36 rings > 38 > 3 > 0 > 0 > 0 > 0 > 1 > 6 > 0341AF1800000001 > 135.2645 > 50.761 > 11115154 58 18261384551910986877 11477941 20 18187087230626640228 11497681 19 18272652385499793902 12166972 35 18270113664675412855 12788726 201 17897145958916812369 12988421 55 10303821964643586715 131258 38 17270295928151588543 13636023 20 18117538820954829497 13782708 43 18060137648174865230 13947930 73 17202759440080561895 14068700 675 18343862233838312698 14340393 91 18334003978440706421 14931854 50 17313372418837530575 16992727 255 12901550148356608886 19315092 285 18130226072489965145 19438510 23 10953453024888715391 20609170 92 16733559342071260788 20775438 99 17469582462763977667 24941158 1 17616494752770703869 4353968 344 18188206482604895618 463206 1 18114460167138666819 513532 50 17173179352542658317 57527295 17 16588018031236563643 5776283 40 14634864262762972751 6201460 15 17481693570137782879 > 719.61 19.44 4.61 2.65 34.33 3.38 1.4 -26.4 -12.75 -5.06 -2.29 -1.87 0.32 -1.31 > 1498.989 > 407.8 > 2 5 10 $$$$