6439531 -OEChem-04262409103D 59 58 0 1 0 0 0 0 0999 V2000 0.9305 0.2190 2.0511 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1597 -1.2295 3.3785 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2482 2.5756 0.2062 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8793 3.1640 1.1754 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8232 1.1958 1.6207 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2209 -1.6861 1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0084 -0.8091 2.3547 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9543 -2.6464 0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7195 -3.5421 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3025 -0.1883 2.9124 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9134 -4.4638 -0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0336 0.7076 1.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6766 -5.3787 -1.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2839 0.5213 1.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0147 1.4152 0.5237 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4484 0.7047 -0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3010 0.1589 -1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1425 1.2414 -2.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6603 0.8393 -2.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 1.2793 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5177 0.2632 -3.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8662 0.4860 -2.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2451 1.0312 -3.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8340 2.0682 -0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1509 2.0732 0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3393 -1.0548 0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1343 -2.2821 1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4244 -1.4263 3.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0942 -3.2715 1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -2.0763 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5460 -2.9214 -1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1850 -4.1428 -0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 0.4270 3.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8144 -3.8655 -0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1022 -5.0757 0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4702 1.5738 1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7842 -0.2021 1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8519 -0.3428 1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 -6.0272 -1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8012 -6.0155 -1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5148 -4.7983 -2.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9170 1.7719 1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8495 -0.8201 3.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0132 1.4111 -1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1334 -0.1199 -0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9775 -0.8502 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0533 2.2682 -2.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9363 0.7624 -2.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7374 1.7139 -0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6783 0.2497 -0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9779 1.8500 -2.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7918 3.1386 -0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7770 0.3026 -4.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3752 -0.7978 -3.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8650 -0.5637 -2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6810 1.6291 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6967 3.1008 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2431 2.0793 -3.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1047 3.1705 2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 37 1 0 0 0 0 2 10 1 0 0 0 0 2 43 1 0 0 0 0 3 15 1 0 0 0 0 3 52 1 0 0 0 0 4 25 1 0 0 0 0 4 59 1 0 0 0 0 5 25 2 0 0 0 0 6 7 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 10 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 36 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 2 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 51 1 0 0 0 0 20 24 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 55 1 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 M END > 6439531 > 1.6 > 2 121 160 164 93 12 111 65 35 129 89 114 16 168 151 174 47 17 142 117 169 75 149 131 108 55 122 74 32 24 92 157 28 165 83 171 144 8 118 126 100 166 42 163 3 27 18 125 88 61 107 73 11 40 87 135 94 41 156 153 120 34 132 84 6 137 77 134 62 53 13 46 152 116 20 119 48 91 7 133 10 25 81 96 85 99 5 86 50 155 124 147 136 22 95 30 148 39 1 29 70 112 170 143 63 37 59 31 79 123 167 23 66 97 51 128 52 103 172 130 58 115 49 127 4 113 159 104 9 161 56 45 82 90 105 72 67 150 80 71 54 158 98 146 76 78 36 57 21 19 64 138 68 102 141 44 110 154 26 14 69 101 173 106 38 139 140 33 60 43 162 145 15 109 > 29 1 -0.68 10 0.42 12 -0.29 14 -0.29 15 0.42 16 0.14 17 -0.29 18 0.14 19 -0.29 2 -0.68 21 0.28 22 -0.29 23 -0.29 24 0.06 25 0.66 3 -0.68 36 0.15 37 0.4 38 0.15 4 -0.65 43 0.4 46 0.15 5 -0.57 51 0.15 52 0.4 55 0.15 58 0.15 59 0.5 7 0.28 > 15 > 12 1 1 acceptor 1 1 donor 1 13 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 25 anion 4 18 20 22 24 hydrophobe 4 6 8 9 11 hydrophobe > 25 > 0 > 3 > 3 > 0 > 0 > 1 > 1 > 0062426B00000002 > 15.375 > 60.955 > 12156800 1 16531106407007078735 13615921 28 17118382707227107702 13617811 41 15481838866276284681 13642711 20 17988363792402865515 14251757 17 14691714588744057248 14931854 50 15339126744800065125 15219462 58 17766327212020587417 15403338 16 14319519955481262006 17974551 9 17686929132063689037 20531524 4 16661212412490736823 21795232 40 17976582448603631038 238918 7 17168966946727931728 27425 322 17988371467594449729 469060 322 16053235546588364404 484985 159 15287855508484609128 6438718 38 17678448895489241716 > 485.14 7.55 4.96 4.17 0.5 8 -0.61 -6.94 1.31 -8.02 -1.73 1.55 -0.23 2.48 > 920.716 > 296.9 > 2 5 10 $$$$