49837913 -OEChem-04192417363D 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 -6.4860 -2.5222 2.7889 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 -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 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 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 17606139496161653212 11421498 54 18334585603444290434 11456790 92 18338242536516793065 12166972 35 18060126649153601027 12788726 201 18267590096432101518 13009979 54 18123466078272957930 13583140 156 18335704975032848911 13590594 115 18272097062749401489 14068700 675 17917418784248039961 14739800 52 16342568646992697601 14950920 106 18198084623807046323 19319366 153 18335424612553031550 20642791 105 17904748995780794228 21033648 29 18261105335954666045 22182313 1 18266434625026872181 23559900 14 17967532394048723423 244849 19 18188772867930352019 3411729 13 17630869690281966456 376196 1 16911147104001729600 394071 54 17917426557990919050 4058900 60 17909262830278983504 4073 2 17385452011592882155 42626532 9 18041006124608822537 4409770 3 17833823872359406300 5895379 119 15050360910721545985 6086070 43 18272638035934950167 70251023 43 18129119840050805990 79837 15 17117195093161593696 9841814 1 18202005438751900126 > 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 $$$$