18572131 -OEChem-05092404383D 53 55 0 0 0 0 0 0 0999 V2000 4.5117 -2.2593 0.3597 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0594 -2.1841 -1.8237 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8975 -2.1733 1.7849 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0025 0.8766 -0.7674 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3118 1.6981 2.1964 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0548 -2.2175 -0.8143 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0592 0.7900 0.5499 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 -1.9547 1.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0452 -1.2215 -0.3641 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1523 3.1912 0.3788 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0444 -1.9190 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7585 -2.1286 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6573 -2.1187 -0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 1.7607 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9199 -0.6501 1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1240 2.9544 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9472 1.9971 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 -2.4157 -2.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 -1.8537 1.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3988 -1.7911 0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3475 0.4314 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 2.4815 -1.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5764 3.6750 -1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4279 -0.9500 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 3.4387 -1.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3100 -1.2633 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9078 -0.3688 -1.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6718 -0.9956 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2696 -0.1010 -1.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7747 2.5726 1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1515 -0.4145 -0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1633 3.1132 1.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0078 -0.5348 1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5471 -0.5613 2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6533 1.4090 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4180 -1.5823 -2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0235 -2.4660 -2.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2991 -3.3502 -2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4411 -1.6996 2.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6620 0.3297 1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6486 2.3561 -1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0545 4.4238 -1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4835 -0.9388 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2031 4.0005 -2.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 3.9032 -0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0123 -1.7131 1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2312 -0.1190 -2.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3596 -1.2388 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6433 0.3519 -2.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2118 -0.2057 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7872 2.9149 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1174 4.1907 1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6100 2.6255 2.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 13 2 0 0 0 0 3 20 2 0 0 0 0 4 21 2 0 0 0 0 5 30 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 40 1 0 0 0 0 8 12 2 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 24 1 0 0 0 0 9 43 1 0 0 0 0 10 16 1 0 0 0 0 10 30 1 0 0 0 0 10 45 1 0 0 0 0 11 13 1 0 0 0 0 11 19 2 0 0 0 0 11 20 1 0 0 0 0 14 17 1 0 0 0 0 14 22 2 0 0 0 0 15 21 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 44 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 31 2 0 0 0 0 28 48 1 0 0 0 0 29 31 1 0 0 0 0 29 49 1 0 0 0 0 30 32 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > 18572131 > 1.4 > 1 16 68 28 79 22 44 67 78 29 85 57 80 11 65 2 70 66 12 77 87 84 72 86 83 36 42 56 48 26 21 38 46 73 31 54 49 71 88 40 43 25 3 82 33 50 17 8 14 13 60 5 74 6 41 34 63 76 59 20 37 61 52 18 32 19 55 9 24 81 39 69 10 35 62 45 75 15 30 47 7 53 27 51 64 58 4 23 > 45 1 -0.37 10 -0.55 11 0.03 12 0.65 13 0.62 14 0.12 15 0.29 16 0.12 17 -0.15 18 0.3 19 0.02 2 -0.57 20 0.62 21 0.57 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.57 31 -0.15 32 0.06 35 0.15 39 0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.37 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.42 7 -0.55 8 -0.62 9 -0.55 > 10 > 10 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 9 donor 6 14 16 17 22 23 25 rings 6 24 26 27 28 29 31 rings 6 6 8 11 12 13 19 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 011B636300000001 > 98.0039 > 50.748 > 10190206 1 18045812167591773108 10675989 125 18267022950180055169 11513181 2 17703230594493697863 11578080 2 14057299644204244580 12166972 35 17603587400439729270 12422481 6 18128829542372051323 12788726 201 18057905699558104129 13165054 235 18270670962478377237 13402501 40 18187075187311222645 140371 6 18410017636578997499 14251757 17 17968360278848827877 14464042 87 18342173362577078041 151778 21 17898571144570897389 20691752 17 18042417828655450690 20764821 26 17970916561283571980 20775438 99 17474915785331298669 21475661 188 18042399304124256710 21860390 5 18410291449429017606 3298306 158 18048318031367342605 338550 245 18338529542826324889 3493558 16 18043253650650323679 463206 1 18129089207868946447 469060 322 18043529400045147513 46939830 39 17530964704875357604 5265222 85 17395027885802754757 581034 39 17417815007032901015 > 614.01 10.6 4.77 1.93 8.65 3.95 0.12 -3.96 1.6 -1.89 0.29 0.61 0.14 -1.47 > 1301.979 > 343.5 > 2 5 10 $$$$