57396877 -OEChem-04192401343D 55 57 0 0 0 0 0 0 0999 V2000 3.5259 -1.6112 -0.7225 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0050 -1.1540 2.0399 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7635 -1.7771 -2.1397 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5049 -2.0367 0.2539 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1152 4.4916 0.9926 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0091 -2.3047 -0.3261 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5899 -1.5025 0.3713 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3280 4.1358 0.2667 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7046 -2.9695 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4814 -0.4140 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3339 -2.7648 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5212 -3.2917 1.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8586 -1.8304 -1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6815 -2.3305 1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9361 -0.8214 0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0025 0.8731 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4322 -0.5986 -0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0273 2.0032 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 -1.7748 1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9854 0.8088 -1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9426 1.9206 -1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1703 0.0927 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6735 0.8892 -1.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3867 0.6426 0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3932 2.2358 -1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1065 1.9892 1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6096 2.7858 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 4.3137 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4030 -3.8144 0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3880 -0.2664 1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1700 -2.4029 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0655 -3.7458 -1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8553 -4.3076 1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2702 -3.3049 2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1271 -1.8268 -2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 -0.8171 -0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 -1.3254 1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5418 -2.6905 1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0573 -1.8841 0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5887 -0.2804 1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1175 1.2295 0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6444 0.6598 -0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2550 -1.3021 -1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6556 -0.8346 -1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4766 2.9500 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6086 2.0513 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8531 -2.0864 -0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7282 1.0370 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5290 0.8209 -2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3364 1.8157 -2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4730 2.8762 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4964 0.4829 -2.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7705 0.0406 1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0079 2.8473 -2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2803 2.4072 2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 22 1 0 0 0 0 2 19 2 0 0 0 0 5 28 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 7 47 1 0 0 0 0 8 27 1 0 0 0 0 8 28 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 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 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 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 24 26 2 0 0 0 0 24 53 1 0 0 0 0 25 27 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 M END > 57396877 > 1 > 1 63 114 32 117 61 113 31 110 115 93 112 96 87 58 21 71 105 46 106 44 101 107 67 20 38 84 109 57 29 10 17 73 98 33 100 14 49 24 111 55 102 88 51 74 39 9 28 5 43 50 27 54 52 76 86 78 89 77 22 81 99 41 42 40 85 64 25 118 80 70 79 90 15 68 91 65 35 16 75 104 45 37 34 47 95 108 103 18 23 19 7 66 60 2 94 36 30 97 53 83 4 116 11 12 26 59 48 6 62 13 72 69 56 8 3 92 82 > 25 1 1.45 10 0.3 13 0.36 14 0.36 19 0.57 2 -0.57 22 -0.01 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.18 28 0.79 3 -0.65 4 -0.65 47 0.37 5 -0.49 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.85 7 -0.73 8 -0.48 9 0.06 > 8.6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 acceptor 6 22 23 24 25 26 27 rings 6 6 9 11 12 13 14 rings 7 10 15 16 17 18 20 21 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 036BCE8D00000001 > 47.5925 > 40.615 > 10256941 240 16618671564831551465 10675989 125 18341894147207749177 11331351 85 16963201918725029267 12100795 323 17905042900077069325 12769317 202 18042398041720369807 12925494 130 18265332803745940329 13122387 1 16680637260912076873 13402501 40 18334857195004953436 14251764 38 18409730677398281885 14466204 15 18261389988838371874 14468879 13 17972604556661109011 14848178 96 18259989275311522479 15238133 3 17967819306428124494 15848702 68 18409730681767225646 1768 85 18266191693898312177 18681886 176 18342165623083687387 19930381 70 18412263978043150433 20398071 114 18121779697290570769 20567600 299 18270399382483686905 20621476 13 18339079392617491352 20764821 26 18266193741785906784 21304303 172 17181923355284694586 21344244 78 17610597749081791891 21388113 180 18192710261972026589 21475661 188 18334292101873563046 21860390 5 18343305842542701670 23559900 14 18412546526223199011 238 59 18342746246752821281 325973 47 18411700989324558913 3298306 158 18337666520777159933 463206 1 18052263899142629409 508706 21 17967530134785286005 > 541.66 10.57 5.48 1.56 14.62 4.56 0.17 2.65 3.45 -3.94 -1.44 -0.41 -0.41 1.44 > 1117.645 > 307.5 > 2 5 10 $$$$