2956987 -OEChem-04182412473D 57 59 0 0 0 0 0 0 0999 V2000 1.2660 0.9550 -1.3983 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0048 -3.3133 -2.9518 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2902 -1.6006 -0.6585 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2787 0.5342 1.2107 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3957 -2.0170 1.1102 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2692 3.6066 -0.8859 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9984 -0.4128 1.5059 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2944 4.4697 -0.2130 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3645 -1.6879 -1.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9944 -1.7391 -0.4024 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9888 -1.5656 -1.2303 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -1.2386 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4827 -1.5887 -2.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8648 -1.9016 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7347 -2.2409 -1.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -2.0947 -1.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2678 -1.2450 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3466 -0.2751 1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1949 -0.2875 -0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 0.1352 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9040 1.5397 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9815 2.1103 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3397 -0.0126 1.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6806 2.2989 1.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9041 -0.7454 1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8517 1.0368 2.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5944 1.3337 2.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5746 3.4750 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1789 -2.9867 1.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2564 4.9299 -1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4469 -4.3118 1.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6931 4.8403 -1.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7879 -0.1596 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2267 -1.4694 0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2729 -1.9822 -3.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6691 -0.5147 -2.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7002 -2.9823 0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 -1.5333 1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5931 -2.0455 -2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 -3.3271 -1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8008 -2.1763 -1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2972 -0.5083 1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8414 1.7084 2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6565 2.5847 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1629 3.2078 1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3532 1.5166 3.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8367 2.0479 2.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3300 -2.6510 2.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1509 -3.0954 1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3422 5.4773 -1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2102 5.4480 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0188 -5.0784 2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4645 -4.2118 2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2712 -4.6479 0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2979 4.2770 -0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7545 4.3065 -2.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1273 5.8363 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 22 1 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 4 18 1 0 0 0 0 4 27 1 0 0 0 0 5 25 1 0 0 0 0 5 29 1 0 0 0 0 6 28 1 0 0 0 0 6 30 1 0 0 0 0 7 25 2 0 0 0 0 8 28 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 28 1 0 0 0 0 23 26 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 29 31 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 32 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 2956987 > 1.2 > 1 25 4 37 3 11 10 39 38 7 34 12 20 14 27 33 23 17 24 6 5 18 19 13 29 30 36 9 28 35 32 26 16 22 15 31 2 21 8 > 34 1 -0.08 10 -0.66 11 -0.49 12 0.3 13 0.3 14 0.3 15 0.3 16 0.5 17 0.71 18 0.05 19 0.1 2 -0.38 20 -0.09 21 -0.18 22 -0.05 23 -0.15 24 0.18 25 0.81 26 -0.15 27 -0.01 28 0.81 29 0.28 3 -0.57 30 0.28 4 -0.28 41 0.37 42 0.15 46 0.15 47 0.15 5 -0.43 6 -0.43 7 -0.57 8 -0.57 9 -0.66 > 12.2 > 9 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 acceptor 1 8 acceptor 5 1 19 20 21 22 rings 5 4 18 23 26 27 rings 6 9 10 12 13 14 15 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 002D1EBB00000001 > 88.7384 > 45.674 > 10190108 129 18333457543390743200 11421498 54 17896341185040179292 12128747 34 17315052399711738863 12156800 1 17251766571700645102 12422481 6 17985544451105138594 12633257 1 18334301989094026227 13583140 156 18042689592706408491 13692114 37 17328019867961866033 13965767 371 18202562878256980144 15420108 30 18130507543451003620 15775530 1 17481706360565310990 17818456 19 17917714629604684579 19319366 153 17186434089015312223 20739085 24 18340492252448452260 21033648 29 16733811116921655727 23559900 14 17058667152965779503 238918 7 17693370045303479453 3493558 16 11811610868494892776 38570 142 17831032582300010228 4409770 3 16755534923776038647 474 4 18267589202756747823 474144 1 18124325066914892753 513202 73 18192706740484043970 6287921 2 17916329181146342877 7064713 232 17846225449088012705 86090 222 17184476413100611509 > 616.09 9.85 6.3 2.72 7.66 7.13 0.05 -3.78 -8.74 -3.41 2.71 0.8 -1.57 -1.97 > 1278.326 > 354.1 > 2 5 10 $$$$