4946 -OEChem-04242420573D 40 41 0 1 0 0 0 0 0999 V2000 0.3581 1.4556 0.6931 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7841 2.1026 1.9563 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0013 -0.4295 -0.7358 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7506 1.6406 0.6030 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9583 0.1243 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2559 -1.8633 -0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4257 2.0654 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2867 -2.4291 -2.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1840 -2.5496 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7847 1.1880 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6137 0.1069 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7871 -0.1304 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1076 2.0229 -1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3042 -0.7438 1.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0970 0.7205 -1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2617 1.7898 -1.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6163 -1.2112 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -1.8132 1.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2932 -2.0465 0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5802 2.1250 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1552 -0.3051 1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8939 -0.0928 1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2372 -2.0562 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7259 0.0381 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4376 1.7758 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3154 3.1533 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5019 -3.5030 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3272 -2.2850 -2.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0646 -1.9438 -2.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 -2.3858 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2295 -3.6358 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1742 -2.2320 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6876 3.0701 1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5116 2.8889 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4099 -0.5899 2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9948 0.5582 -2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5177 2.4448 -2.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5233 -1.4125 -0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8882 -2.4642 2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9428 -2.8792 1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 33 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > 4946 > 0.8 > 4 53 60 64 88 126 95 111 117 82 85 98 34 91 114 101 115 107 44 50 23 86 49 105 8 80 51 35 32 72 127 113 71 120 55 106 84 93 108 110 13 123 109 10 81 54 47 78 69 124 42 128 118 20 52 41 19 38 26 122 94 67 46 92 12 76 31 68 83 24 112 102 48 59 61 45 125 16 129 37 119 17 43 25 77 30 104 18 11 96 116 66 70 58 65 27 99 79 100 40 121 9 97 36 3 74 56 15 73 7 22 28 103 29 39 1 14 62 57 90 6 63 89 21 33 75 87 2 5 > 24 1 -0.36 10 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 24 0.36 3 -0.9 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.28 40 0.15 5 0.27 6 0.27 7 0.28 > 6 > 8 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 cation 1 3 donor 3 6 8 9 hydrophobe 6 10 11 12 13 15 16 rings 6 11 12 14 17 18 19 rings > 19 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000135200000004 > 48.1445 > 40.624 > 10764073 3 16891779863723744569 107951 10 15463869315572570790 11137873 295 18271528589467517535 11322862 65 18114178580387122877 11582403 64 16608487621546417140 117890 22 18338804514800192159 12202030 40 18410300219762635500 12363563 72 17842837725066881342 12553582 1 17909275684994469034 13533116 47 18131080367808636259 13544592 145 18335697192166772453 13583140 156 17202488973484293169 15635459 17 18410293639904542514 15848702 151 18339643460069446723 19049666 15 18337100181503678953 20645477 70 18130494293086518612 20693207 138 18409170974207969716 21285901 2 18116421717294074303 22182313 1 18187638137860956835 22802520 49 18333725836405771289 23557571 272 18114459049924943061 23559900 14 18260257543411718180 2748010 2 18334573581160727595 5262128 65 18128814149409786814 7097593 13 13398070804387529238 7987 15 18338254716026127178 81228 2 17967817162959726129 84936 31 17845934129940627906 9709674 26 18335692853875114068 > 374.29 6.87 3.16 1.81 1.95 0.42 0.25 3.08 1.32 1.11 0.1 0.42 0.11 3.29 > 781.704 > 214.2 > 2 5 10 $$$$