5280891 -OEChem-04192415373D 58 58 0 1 0 0 0 0 0999 V2000 -3.0023 -1.4934 0.6389 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3912 -0.5090 -2.5160 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2283 -1.3942 0.9400 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2139 -4.1162 1.9877 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1007 2.5001 3.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0963 1.8147 2.4349 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8046 0.1600 -0.7753 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1493 0.4167 -1.4593 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8231 -1.2504 -0.1699 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6405 0.3628 -1.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2718 0.2918 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6439 -1.5329 0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2166 -0.9510 0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 1.7087 -2.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2103 -2.5472 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3915 -2.8277 1.3963 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7207 -2.8527 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9985 -1.5582 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0877 2.7986 -1.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 -1.6091 -0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8243 2.8391 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6029 -0.2943 -1.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 3.8737 0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8822 -0.4018 -2.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0291 3.9347 1.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0012 2.6374 2.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7058 0.8920 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1810 1.4218 -1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8601 -1.9949 -0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3083 0.1361 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7034 -0.3842 -2.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2493 1.1450 0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2380 0.2908 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4926 -0.8709 1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0506 1.8018 -3.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0555 -3.2181 -0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4605 -2.0969 2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2354 -0.2673 -2.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5383 -3.0510 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7249 -3.7018 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1716 -1.3389 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0555 -0.7239 0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0715 3.7079 -2.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2013 -2.4141 -1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1236 -1.8714 -0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8702 3.0900 -0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 1.8592 -0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7090 0.5111 -0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7728 -0.0221 -2.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7860 3.6461 0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2939 4.8687 -0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3971 -4.0882 2.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7368 -0.6437 -1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7947 -1.1790 -3.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0916 0.5479 -3.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0737 4.1971 1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 4.7150 2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0767 1.6679 3.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 38 1 0 0 0 0 3 13 2 0 0 0 0 4 16 1 0 0 0 0 4 52 1 0 0 0 0 5 26 1 0 0 0 0 5 58 1 0 0 0 0 6 26 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 2 0 0 0 0 12 34 1 0 0 0 0 14 19 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 22 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 24 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 M END > 5280891 > 1.2 > 1 65 155 44 18 38 124 99 45 121 47 83 134 22 63 153 151 32 75 72 125 11 103 137 56 93 94 117 154 43 89 115 113 37 58 57 147 136 106 119 131 12 55 129 90 9 34 76 36 92 68 30 7 26 59 78 118 145 23 3 139 24 52 14 112 116 16 60 157 54 140 53 88 130 73 150 144 13 66 127 31 96 148 101 102 133 141 138 81 104 142 20 108 152 27 19 17 126 110 41 91 48 33 114 69 80 51 109 28 25 149 97 70 123 40 143 128 132 135 71 42 46 29 74 111 100 10 82 86 98 122 120 49 6 85 15 67 4 21 156 87 84 64 107 146 95 39 2 62 105 8 61 35 77 50 5 79 > 26 1 -0.43 10 0.14 11 0.06 12 -0.29 13 0.66 14 -0.29 15 -0.29 16 0.42 19 -0.29 2 -0.68 21 0.14 25 0.06 26 0.66 3 -0.57 34 0.15 35 0.15 36 0.15 38 0.4 4 -0.68 43 0.15 5 -0.65 52 0.4 58 0.5 6 -0.57 8 0.28 9 0.42 > 13 > 12 1 2 acceptor 1 2 donor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 3 5 6 26 anion 4 17 18 20 22 hydrophobe 4 19 21 23 25 hydrophobe 6 1 7 8 9 11 13 rings > 26 > 4 > 0 > 2 > 0 > 0 > 1 > 1 > 0050947B00000001 > 28.7927 > 60.956 > 12522641 24 18198359531799730243 12788726 201 17911235018672497076 13615921 28 17842309061483793368 14932701 244 18131067083801811008 14932702 115 18118958092734756156 14955137 171 18130242509562025783 23559900 14 17968377961624791935 35225 105 17340126641881473224 469060 322 18042700416171537904 5283178 26 17978762917289285816 > 499.85 8.31 5.17 2.99 2.99 2.7 0.79 -5.72 -5.22 2.42 3.98 1.63 2.23 0.72 > 978.148 > 297.1 > 2 5 10 $$$$