44216415 -OEChem-04232408543D 51 51 0 1 0 0 0 0 0999 V2000 3.6754 -2.4302 0.9051 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7954 1.4197 -1.2988 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6829 2.0223 -1.8658 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9990 0.6474 -0.8091 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0957 1.7594 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 -0.7227 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3786 0.7407 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6604 -1.3268 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8318 -2.8272 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7624 -0.3497 0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9166 1.8413 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1680 -2.0785 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 -1.3563 -0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1310 -2.8021 -1.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8347 -2.1586 1.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5815 1.6342 1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7631 1.7891 1.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3231 -0.7741 -1.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8305 -1.4139 -1.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2483 2.9682 0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6301 2.8175 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1811 -1.4524 1.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6147 2.0527 -1.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0785 0.7067 -1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 1.7765 -0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5535 2.7161 -0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0090 1.6119 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0035 -3.8739 0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1681 -2.4021 0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7015 -0.5141 0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0137 -1.0248 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8337 -2.5051 -0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8226 1.9877 1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 -2.3499 -0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2432 -3.4422 -1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7878 -3.2755 -1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1840 -1.7037 2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9791 -3.2074 1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2282 1.0947 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5223 0.9875 0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7877 1.8898 2.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 0.1924 -1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5879 -0.9213 -2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3503 3.5803 1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5953 3.5255 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0597 3.8052 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2893 2.2944 0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8664 -1.9060 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0689 -0.3926 1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6392 -1.5204 2.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7926 0.9336 -2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 23 1 0 0 0 0 2 51 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 10 2 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 17 2 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 22 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 M END > 44216415 > 1.2 > 1 46 57 61 69 101 2 39 43 79 72 107 33 137 14 105 104 74 86 102 56 76 35 3 59 42 116 38 80 45 136 99 36 103 37 66 91 21 50 132 121 110 25 5 124 89 31 88 133 54 49 34 139 63 73 112 53 10 20 129 135 52 109 64 84 126 16 70 51 120 95 78 19 23 62 18 134 32 58 138 108 17 117 85 111 67 26 68 92 119 65 128 40 13 71 27 140 131 115 87 97 4 9 77 122 11 22 100 28 6 29 44 75 118 125 30 93 96 24 81 106 15 98 7 83 114 127 123 55 113 48 90 12 130 41 60 8 47 94 82 > 26 1 -0.57 10 -0.14 11 -0.29 13 -0.15 14 0.14 16 0.14 17 -0.29 18 -0.15 19 -0.29 2 -0.65 21 0.06 23 0.66 27 0.15 3 -0.57 30 0.15 33 0.15 34 0.15 4 0.28 41 0.15 42 0.15 43 0.15 5 0.14 51 0.5 6 -0.12 7 -0.29 8 0.54 > 11.2 > 8 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 3 2 3 23 anion 4 16 17 20 21 hydrophobe 5 4 6 7 8 10 rings 5 9 12 14 15 19 hydrophobe > 23 > 0 > 1 > 3 > 0 > 0 > 1 > 46 > 02A2B05F00000001 > 21.7658 > 40.655 > 10382601 240 17768527549372828312 10688039 33 18261398905189991043 10759866 29 18334863826972418244 108634 29 18130785629645575764 11370993 70 18120367657977634293 12422481 6 18192177939793741161 12467345 10 17894631426878256523 12596599 1 15213316256161694347 12633257 1 17988091100819222507 13402501 40 18413110559304899025 14787075 74 18199169733987108709 14790565 3 17115512294726653481 20691752 17 17979342385380712250 35225 105 17970038129260832191 445580 42 18339624660496185666 539174 4 17339845579437725295 > 455.72 8.57 4.06 1.76 0.12 0.77 0.06 -3.32 -2.76 3.08 -0.3 1.25 0.21 1.19 > 904.915 > 269.4 > 2 5 10 $$$$