49837913 -OEChem-05221316223D 60 63 0 1 0 0 0 0 0999 V2000 -5.0995 1.5028 -0.9934 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8418 0.1116 -1.3696 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3464 -2.2711 -1.6211 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1513 3.3940 -0.8684 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3504 -0.4507 -0.5926 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 -0.3180 -0.5965 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7499 0.5545 -0.0671 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3620 -0.7033 -0.9964 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1980 -1.7976 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9451 -1.3434 1.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7124 -0.8768 -0.7835 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4060 -2.3515 2.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6471 -0.0014 2.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6661 0.2743 -1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9229 -0.6312 -0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2645 -1.1953 -1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5531 0.7137 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6034 -0.4779 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2866 -1.1909 -1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2758 -1.5812 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2137 1.8395 0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -1.6549 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3091 0.5042 -1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9935 3.1403 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5902 -2.5926 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0813 1.6102 1.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6753 0.3454 -1.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 -2.7512 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2830 -3.6778 1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6408 4.2119 0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7287 2.6817 2.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6606 -3.7569 0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5086 3.9826 1.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 4.7572 -1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2689 -2.0030 0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6938 -2.7664 0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8676 -1.1972 1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7284 -1.4623 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1741 -2.0011 3.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9034 -3.3135 2.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1487 0.8133 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6158 0.2643 3.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6996 -0.0347 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4860 -2.5222 2.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1826 0.4223 -0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5423 -2.0957 -1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8275 1.3653 -1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5214 -2.5638 0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2575 0.6071 2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2788 1.0790 -2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4213 -2.8364 0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7416 2.2148 -1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7515 -4.4538 1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5218 5.2489 0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4018 2.5035 3.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2094 -4.5991 1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0129 4.8162 2.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7084 4.7730 -2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 5.1853 -1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4569 5.3557 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 52 1 0 0 0 0 2 14 2 0 0 0 0 3 16 2 0 0 0 0 4 24 1 0 0 0 0 4 34 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 5 45 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 15 1 0 0 0 0 7 17 2 0 0 0 0 8 22 1 0 0 0 0 8 27 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 44 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 23 2 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 25 2 0 0 0 0 21 24 1 0 0 0 0 21 26 2 0 0 0 0 22 28 2 0 0 0 0 23 27 1 0 0 0 0 23 47 1 0 0 0 0 24 30 2 0 0 0 0 25 29 1 0 0 0 0 25 48 1 0 0 0 0 26 31 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 32 1 0 0 0 0 28 51 1 0 0 0 0 29 32 2 0 0 0 0 29 53 1 0 0 0 0 30 33 1 0 0 0 0 30 54 1 0 0 0 0 31 33 2 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > 49837913 > 1 > 2 97 74 62 38 93 60 91 114 39 123 16 32 100 90 109 76 58 14 11 85 56 48 52 9 113 117 63 81 104 64 47 7 111 80 108 42 77 78 120 66 116 88 27 37 41 96 5 112 35 87 1 10 71 125 59 57 102 119 82 40 29 103 118 13 121 17 46 22 31 70 36 72 25 54 92 89 69 79 95 86 4 24 84 122 45 18 73 55 67 101 98 105 110 28 6 19 61 68 51 49 107 12 65 99 23 3 50 115 8 43 21 30 53 124 126 44 33 75 34 83 106 26 94 20 15 > 42 1 -0.65 11 0.36 14 0.66 15 0.14 16 0.72 17 0.13 18 -0.02 19 -0.3 2 -0.57 21 0.05 22 0.31 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 0.16 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.28 4 -0.36 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.5 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 0.33 7 -0.57 8 -0.62 > 9 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 8 acceptor 3 1 2 14 anion 3 10 12 13 hydrophobe 3 6 7 17 cation 5 6 7 15 17 19 rings 6 20 22 25 28 29 32 rings 6 21 24 26 30 31 33 rings 6 8 18 20 22 23 27 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 02F8775900000002 > 114.3395 > 66.064 > 10673678 19 17630023985388368348 11421498 54 18342729759085671298 11456790 92 18339072826709553897 12166972 35 18040727961209781763 12788726 201 18265610077853939854 13009979 54 18121503720600317418 13583140 156 18341610387561124367 13590594 115 18261103110407778705 14068700 675 17895205449616329241 14739800 52 16299521448210307329 14950920 106 18191000363009828403 19319366 153 18341890750241668990 20642791 105 17907875238051043188 21033648 29 18272094838710170173 22182313 1 18266765547962061685 23559900 14 17989207028112366047 244849 19 18200312117909809555 3411729 13 17605293791394478968 376196 1 16883864496779961408 394071 54 17895197675577596810 4058900 60 17903361403480358736 4073 2 17418365905049983851 42626532 9 18059848485438790921 4409770 3 17834685172216044252 5895379 119 14997655799369266945 6086070 43 18260562138381798519 79837 15 17110162071329491808 9841814 1 18187079546930004446 > 656.3 13.89 5.5 2.07 19.77 4.94 -1.11 -10.78 -1.07 -6.6 -1.99 1.72 0.33 1.82 > 1432.312 > 356.8 > 2 5 10 $$$$