16061054 -OEChem-04262413023D 52 52 0 1 0 0 0 0 0999 V2000 4.6342 -2.0258 -0.2215 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9426 3.8414 0.3729 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8458 -0.1190 -0.6419 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2537 -1.4463 0.2912 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7258 -1.6452 -1.2628 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6808 -0.6600 -0.6539 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2974 -1.6689 -0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1301 0.4409 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 2.7017 0.5422 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6640 3.0378 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 1.8934 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6579 1.6032 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7812 2.2935 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 1.1502 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6677 -3.0402 -0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2216 1.5459 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2370 0.4252 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1612 -3.6160 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6553 0.7891 -0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1559 -2.9678 1.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5873 -0.3802 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1091 -2.1529 1.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9173 -2.0068 -2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5466 -0.3779 -1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1263 -1.1428 0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7428 -1.0845 -1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1172 0.2764 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1245 2.4300 1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3338 3.9043 0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6469 3.3804 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6968 1.5388 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9405 1.0495 -0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6771 1.7757 -1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0808 3.1356 0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8193 2.6500 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4812 0.3008 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7611 0.8075 1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6188 -3.5806 -1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2538 1.8430 -1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5147 2.4254 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2297 0.1573 1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9106 -0.4698 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -4.6012 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8306 3.6062 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0239 1.6298 0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6660 1.0666 -1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0456 -2.3541 1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2035 -3.7622 2.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1789 -1.3265 1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1131 -1.7273 2.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0055 -2.7730 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4452 -0.8838 -0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 9 1 0 0 0 0 2 44 1 0 0 0 0 3 21 1 0 0 0 0 3 52 1 0 0 0 0 4 21 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 12 2 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 M END > 16061054 > 1.2 > 1 91 6 27 15 101 171 52 83 187 141 172 120 175 36 20 136 155 186 79 134 102 81 42 9 154 112 41 22 117 166 59 23 158 63 173 2 72 93 35 161 97 25 182 69 61 57 96 16 5 78 10 191 60 131 49 125 87 149 66 205 43 177 39 92 4 169 135 40 206 89 62 8 32 50 203 121 119 47 90 144 44 204 45 142 17 165 159 18 14 46 37 174 98 54 163 201 109 84 103 53 116 192 128 38 129 11 51 176 88 178 21 76 75 95 153 196 107 73 85 58 170 55 160 3 150 68 74 181 105 162 19 12 77 94 28 202 122 65 185 13 126 70 106 56 168 108 7 130 151 67 197 194 29 152 80 167 48 184 190 113 143 64 100 138 133 195 111 114 24 179 132 145 99 183 140 148 118 34 137 147 164 124 30 180 193 199 104 110 26 139 157 127 86 156 33 82 71 198 200 31 115 188 123 189 146 > 23 1 -0.3 12 -0.29 15 -0.29 18 -0.29 19 0.06 2 -0.68 20 0.14 21 0.66 23 0.1 24 0.1 27 0.15 3 -0.65 33 0.15 38 0.15 4 -0.57 43 0.15 44 0.4 5 -0.05 52 0.5 6 0.09 7 0.23 8 -0.19 9 0.42 > 13.6 > 7 1 1 acceptor 1 2 acceptor 1 2 donor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 21 anion > 22 > 3 > 0 > 2 > 0 > 0 > 1 > 1 > 00F5127E00000001 > 14.3823 > 35.58 > 10316853 100 18409731785209804198 12838863 1 18263918861524932810 13402501 40 18334863830734596362 13533116 47 18131351938190316177 1361 2 18411981407390745841 13773456 30 18195807603470891544 14725015 67 18335411336534169888 14931854 50 18263374594473014294 15003188 105 18190744133186257454 15110567 62 18410577262322293879 15483637 11 17979915235334425927 19026451 147 18191299373631158946 19427546 62 18123467447597677872 20645477 70 18409727370036717128 21197605 99 18196656408892826423 239999 70 18342739593906651558 338550 245 18265053711778882951 444735 86 18337096892223050301 484989 97 18335717077754920906 5283384 97 18343294860580324981 5309563 4 18340488842218344044 5312625 73 18409450267673797667 57828716 16 14346083083674087683 59755656 215 18114176437409535937 > 429.27 14.78 4.88 1.12 34.68 0.15 0.31 0.73 -3.8 -6.19 1.05 -0.54 0.92 1.1 > 819.921 > 262.3 > 2 5 10 $$$$