101084302 -OEChem-03252307353D 80 83 0 1 0 0 0 0 0999 V2000 -1.1036 1.3873 -1.3156 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9594 1.4344 0.6356 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8139 1.0780 2.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6461 1.2441 1.1729 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6340 -0.4605 2.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8788 -0.2625 1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2991 1.7302 0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4486 1.0874 -1.7767 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3533 1.9905 -0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 -0.4427 -1.6659 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1657 -1.1227 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7504 1.7255 3.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2178 1.4817 3.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1240 -0.9410 -2.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3437 -0.6664 -1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6556 -1.2460 -2.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5620 1.6123 -3.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3282 -2.6024 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 -0.7023 -2.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0928 0.5125 -1.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9701 0.3982 0.5664 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5887 1.8437 0.7392 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2277 0.9685 -1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9760 -0.5363 1.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0954 2.6541 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5785 -1.1157 2.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9479 -1.8945 0.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3429 1.3535 -1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5958 -2.5188 1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7340 2.1776 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0239 -3.3029 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6178 1.7935 -0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6911 -3.9606 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1049 -4.6975 -0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4587 1.8536 0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3718 -1.0532 3.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6370 -0.8377 2.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4857 1.0482 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0659 2.6890 1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3790 2.0069 -1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9944 3.0229 -1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6314 -0.7298 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8004 2.8178 3.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7385 1.4176 3.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8944 1.4425 4.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3534 2.5665 3.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3707 1.1872 4.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0056 1.0082 2.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0671 -2.0304 -2.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3222 -0.5431 -3.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2127 -1.1829 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6133 0.3906 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 -1.2584 -3.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6857 -2.2893 -2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9154 1.0628 -3.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5887 1.5591 -3.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2355 2.6578 -3.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5837 -3.1628 -0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3257 -2.9268 0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2068 -2.8776 1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5517 -1.3423 -2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8349 -0.0871 -0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2311 2.1866 1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6706 -1.3583 1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3450 -0.0348 2.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0988 3.7177 -0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7244 2.5191 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6609 -1.7735 2.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9060 -0.2961 2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8114 -1.2303 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6402 -2.6851 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8935 -1.7301 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7151 -3.1866 2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7395 -4.0730 -0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8839 -2.6265 -0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9822 -3.1951 0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8352 -4.6543 1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7739 -5.4928 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9163 -4.0242 -1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1519 -5.1588 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 42 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 19 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 20 2 0 0 0 0 19 61 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 62 1 0 0 0 0 22 25 1 0 0 0 0 22 63 1 0 0 0 0 23 28 3 0 0 0 0 24 26 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 30 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 27 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 29 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 32 1 0 0 0 0 29 31 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 32 3 0 0 0 0 31 33 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 33 34 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 M END > 101084302 > 1.6 > 1 119 101 34 14 30 112 62 26 80 31 90 123 58 15 50 120 44 95 45 138 83 5 115 97 121 47 52 38 94 103 27 87 51 11 133 140 24 131 81 17 61 55 114 124 46 106 135 73 88 4 91 67 32 41 107 125 42 78 79 74 86 127 13 100 71 129 110 89 59 108 116 137 99 40 113 136 49 117 21 69 64 82 72 16 126 65 29 109 54 48 33 25 102 3 8 39 96 76 122 37 10 60 6 93 35 18 141 85 130 70 2 12 56 132 66 53 22 20 128 98 19 92 77 57 105 7 84 75 43 104 9 36 68 23 28 134 139 118 63 111 > 21 1 -0.36 11 -0.25 15 0.14 16 0.14 18 0.14 19 -0.29 2 -0.3 20 0.14 21 -0.05 22 -0.05 23 -0.06 24 0.09 25 0.3 30 -0.2 4 0.14 5 0.14 6 -0.31 61 0.15 62 0.1 63 0.1 8 0.28 > 9.2 > 8 1 1 acceptor 1 2 acceptor 1 34 hydrophobe 3 24 26 27 hydrophobe 3 29 31 33 hydrophobe 3 3 12 13 hydrophobe 4 3 4 5 6 rings 6 1 8 10 16 19 20 rings > 34 > 0 > 5 > 1 > 0 > 0 > 1 > 1 > 06066C8E00000001 > 55.5508 > 40.611 > 12422481 6 17676493886352819826 13627167 48 13110693700519134267 13782708 43 16805038519683309436 14028597 1 18130788971035199112 14211702 104 16515404079730109112 15160629 35 16270261253884334041 15297060 5 18271792572266700530 15328684 2 18059852866109909768 15352257 5 16805317795583815848 15510800 12 16081372998742173451 15799311 1 18260830423466398662 16067690 210 16630231555270650802 16112460 7 18412261766187870378 17913733 40 18409171017363318528 19377110 9 18272366486332371628 21458453 9 18040427815715167962 21623969 137 17967526875110647764 21756936 100 16774086180497397365 21814621 53 16415489263839224366 21927370 108 15840123706974632981 23559900 14 14635713193425002205 4112364 45 18055657035755607297 437795 139 13840277991035649579 5104073 3 17988934357375468420 > 687.97 19.65 4.05 3.44 24.9 4.8 -1.24 -6.36 -13.55 3.96 -0.01 -5.94 -1.38 -3.2 > 1397.946 > 399.7 > 2 5 10 $$$$