56847422 -OEChem-03282404033D 58 58 0 1 0 0 0 0 0999 V2000 1.9983 1.6574 0.1219 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9632 -2.4833 2.1113 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 2.2754 2.5690 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5899 0.1421 2.8039 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6048 2.2761 -1.1096 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0287 1.8787 -0.8496 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1727 3.6868 -0.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6019 0.6288 -1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4487 4.5140 -2.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6168 -0.0607 -0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5476 -1.3025 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4379 -2.3019 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 -2.1837 0.8449 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2686 -3.1747 0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1410 -2.8884 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1263 -1.5921 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2539 -1.3057 -1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3599 -2.2964 -1.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1838 0.9697 1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8715 -0.7883 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5005 -1.6919 -2.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 1.7191 1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5674 -1.0512 -1.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2906 1.4241 0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0045 0.6809 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7344 1.2674 2.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0072 1.6998 -1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7644 2.6462 -0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6627 4.1624 -0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0968 3.7058 -0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 0.8998 -2.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7912 -0.0531 -1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9416 4.0940 -3.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0977 5.5413 -2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5209 4.5455 -2.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5034 0.5243 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3771 -1.6337 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9833 -2.1906 -1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8935 -3.3011 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0118 -1.1577 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4016 -4.1849 1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 -3.3488 2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 -3.6822 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6059 -0.7980 -0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3601 -0.3026 -1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7198 -2.6918 -0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9896 -3.1496 -2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0031 -0.1058 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4982 1.1430 2.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8320 -1.2637 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1400 -1.2619 0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4396 -1.7814 -3.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5531 1.5886 0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0390 2.7906 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5460 2.4804 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3042 -0.6847 -2.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7857 1.1949 -0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8993 1.9866 3.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 13 1 0 0 0 0 2 42 1 0 0 0 0 3 26 1 0 0 0 0 3 58 1 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 15 2 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 21 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 23 1 0 0 0 0 20 25 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 23 2 0 0 0 0 21 52 1 0 0 0 0 22 26 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 56 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 57 1 0 0 0 0 M END > 56847422 > 1.6 > 1 108 47 146 143 60 138 94 113 145 128 91 23 80 59 90 65 135 105 127 83 130 101 61 44 97 144 70 117 98 78 15 19 147 71 137 110 38 123 5 136 18 31 77 140 121 41 84 92 2 142 103 27 133 148 34 26 125 104 54 124 102 3 131 74 119 81 8 39 106 89 96 62 129 72 141 68 69 32 36 82 67 139 87 25 134 79 50 16 46 33 17 42 99 149 13 53 45 115 85 107 51 48 118 4 11 21 120 49 111 30 43 75 10 52 56 37 66 112 132 126 86 40 93 14 116 29 9 12 114 122 22 7 24 55 57 73 95 76 28 20 109 35 63 6 64 88 100 58 > 39 1 -0.3 10 -0.29 11 -0.29 12 0.14 13 0.42 14 -0.29 15 -0.15 16 -0.15 17 -0.29 18 0.28 19 0.14 2 -0.68 20 0.28 21 -0.29 22 0.06 23 -0.29 24 -0.29 25 -0.29 26 0.66 27 0.1 28 0.1 3 -0.65 36 0.15 37 0.15 4 -0.57 41 0.15 42 0.4 43 0.15 44 0.15 45 0.15 5 -0.05 52 0.15 55 0.15 56 0.15 57 0.15 58 0.5 6 -0.05 7 0.09 8 0.23 > 14.6 > 7 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 9 hydrophobe 3 3 4 26 anion > 26 > 0 > 3 > 5 > 0 > 0 > 1 > 1 > 03636C3E00000001 > 24.9493 > 35.581 > 10615611 76 18271260356392009999 10708813 3 18412549781803264916 11513181 2 17057812798149659903 12035759 4 18272374169796781331 12156800 1 16672122806349182288 12467345 10 18343303647677262807 13583140 156 18042141958642898235 13642711 20 17385721404736405777 13947920 75 17988657272356448454 14251764 3 16660644072437929947 14289585 56 17904501613933096438 15297060 5 17130998550936426371 15420108 30 17624717664631259496 17138139 8 18058730337504487172 18336668 15 18271514321649444379 23557571 272 16917066646386781414 35225 105 17399004742234916490 463206 1 18343871017378872401 574716 61 18409449189462647257 6287921 2 16982112465964333259 6609424 69 16534888293099952832 > 511.59 9.46 4.84 2.56 4.95 2.84 -1.09 -1.83 2.51 -3.59 1.53 1.23 0.98 -3.85 > 991.462 > 308.1 > 2 5 10 $$$$