11609450 -OEChem-04192420043D 55 55 0 1 0 0 0 0 0999 V2000 -3.4663 -2.6228 -1.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5452 0.1176 -2.8822 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3245 2.2334 -3.1667 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4405 -1.6448 -1.2740 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8716 -1.2479 -1.0556 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4652 -1.5504 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3364 -0.7394 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1617 -2.2743 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8869 0.6576 0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5512 -2.8722 0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8527 -3.5810 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0874 0.9675 1.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9985 -3.0303 1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2641 -1.5411 0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 2.3628 1.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4321 -1.0424 1.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1412 2.4981 1.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7277 0.4252 1.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5416 3.2880 0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9478 3.4194 0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4532 3.1044 -0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 1.6749 -1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7486 1.3974 -2.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0250 -1.5236 -2.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4411 -0.8747 -1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8923 -1.8937 0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2059 -0.4926 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4338 -0.7404 0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0568 -1.4304 1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2236 -2.2742 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2365 1.4462 -0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1756 -2.8676 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1354 -3.5278 -0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7159 -4.6432 0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7427 0.1778 2.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7721 -3.1925 2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9064 -3.6050 0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 -1.3758 -0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3736 -0.9504 1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9142 2.6039 2.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1444 3.0913 1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3300 -1.6329 1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 -1.1780 2.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5309 1.9130 2.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9935 0.5884 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8589 1.0489 1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5650 0.7618 2.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 3.8810 0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4646 2.7724 1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2242 4.4508 1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5342 3.2939 -0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0044 3.8099 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6368 0.9683 -0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1050 1.4885 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9149 -0.0508 -3.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 23 1 0 0 0 0 2 55 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 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 2 0 0 0 0 8 30 1 0 0 0 0 9 12 2 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 M END > 11609450 > 1.4 > 2 101 172 171 128 99 11 90 48 18 166 65 127 107 51 36 124 85 79 39 50 15 129 94 24 91 103 59 164 9 53 3 108 95 135 121 73 13 46 114 69 67 35 138 146 93 152 14 161 80 28 111 86 104 141 22 61 147 110 130 68 134 120 102 106 37 57 32 45 97 41 58 31 76 81 165 140 54 115 155 143 154 6 173 117 123 21 112 7 160 162 118 150 83 78 157 49 8 56 126 168 60 44 71 88 1 77 158 92 119 149 109 62 82 142 148 38 19 131 139 40 116 74 63 89 16 42 29 66 33 156 132 96 4 98 125 163 20 64 75 30 70 72 105 100 137 153 52 145 113 43 55 26 25 27 169 136 167 34 12 122 17 170 87 133 144 47 151 84 5 23 159 10 > 27 1 -0.3 10 -0.29 11 0.14 12 -0.29 15 0.28 17 -0.29 19 -0.29 2 -0.65 20 0.14 22 0.06 23 0.66 24 0.1 25 0.1 3 -0.57 30 0.15 31 0.15 32 0.15 35 0.15 4 -0.05 44 0.15 48 0.15 5 -0.05 55 0.5 6 0.23 7 0.23 8 -0.29 9 -0.29 > 14.6 > 7 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 19 20 21 22 hydrophobe 5 10 11 13 14 16 hydrophobe > 23 > 2 > 0 > 3 > 0 > 0 > 1 > 1 > 00B1256A00000002 > 9.0137 > 35.58 > 10049733 16 18048884289227219520 10708813 3 18342171146563818784 12100795 323 17186159764942780595 13615921 28 17912622877171741351 13642711 20 15030577763070612902 15003188 3 15671847033434110666 18336668 15 18261943120174456912 20765182 5 18341606032089220584 35225 105 16886977664588902178 445580 44 17462835481073258826 469060 322 17823120251923466066 474144 1 18263382342388183357 4742675 86 17480530003530270522 58250162 1 17983885309591390877 9925002 15 18198624337427732403 > 455.72 7.94 5.33 2.6 0.5 0.93 -2.04 -3.53 3.52 1.16 0.39 1.55 1.85 -3.6 > 869.544 > 278.7 > 2 5 10 $$$$