56935871 -OEChem-04252409113D 55 54 0 1 0 0 0 0 0999 V2000 5.4530 -3.2779 0.0388 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0366 0.0606 -0.3254 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7069 1.4295 0.9147 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4076 -0.9555 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7278 -1.8781 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7887 -1.4111 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1263 -1.5044 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8870 -0.4635 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2024 -2.5180 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2601 -0.9029 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5938 -2.1836 0.3598 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3663 0.0189 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1247 -0.8823 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7326 -0.3990 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1735 2.6809 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0349 1.4528 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7419 2.5656 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4907 0.1910 0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8863 3.7970 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8390 0.4780 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4695 3.7021 -0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2101 0.0595 -0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4031 -0.9027 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7426 -1.9062 -1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 -2.8987 0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9873 -2.4250 0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7985 -1.4569 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1011 -1.4191 1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3781 -0.5136 -0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6758 0.5555 -0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8909 -0.4388 1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2483 -2.5998 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 -3.5147 0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4617 -1.9315 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2599 -0.9029 -1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5440 -2.1300 1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3804 0.0023 1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1547 1.0539 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2249 -0.8377 -1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7355 -0.3316 -1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9462 -1.4325 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1434 2.8379 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6528 3.5669 -0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1362 1.3531 -1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0447 1.6168 0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2486 1.6905 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7731 2.4089 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4078 0.1592 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8395 3.9433 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3671 4.6881 -0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1008 -4.0695 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4768 3.5945 -1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9446 2.8413 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9041 4.6051 -0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7771 0.6138 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 51 1 0 0 0 0 2 20 1 0 0 0 0 2 55 1 0 0 0 0 3 20 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 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 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 18 2 0 0 0 0 13 39 1 0 0 0 0 14 20 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 M END > 56935871 > 1.2 > 1 114 19 91 109 154 169 64 82 120 41 6 90 197 12 46 192 184 23 190 140 18 8 44 143 173 191 126 155 20 186 147 40 165 119 172 79 38 17 176 141 105 16 96 150 146 125 37 56 175 22 34 151 158 195 187 95 42 170 35 75 121 67 31 102 49 53 93 174 60 183 69 118 45 106 168 25 166 30 145 80 136 11 24 71 32 179 188 48 198 43 65 135 107 180 148 130 4 57 182 162 72 3 54 52 189 185 77 47 62 152 89 110 14 123 149 7 76 139 193 160 2 137 194 167 134 15 127 177 70 117 142 9 66 116 51 99 113 59 112 97 10 28 144 163 26 128 74 58 78 138 88 13 87 98 153 36 103 33 101 63 157 159 21 115 81 164 94 29 84 131 104 68 181 111 92 39 196 5 85 171 108 178 100 50 133 132 122 161 55 129 86 83 156 73 124 61 27 > 13 1 -0.68 11 0.42 13 -0.29 14 0.06 16 0.14 18 -0.29 2 -0.65 20 0.66 3 -0.57 39 0.15 48 0.15 51 0.4 55 0.5 > 15 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 3 2 3 20 anion 5 15 16 17 18 19 hydrophobe > 21 > 1 > 0 > 1 > 0 > 0 > 1 > 1 > 0364C5BF00000001 > 3.8207 > 35.578 > 10411042 1 18050567345055398554 125118 31 18412546475200634329 12717326 120 15793438464707668299 12925494 130 18265613367160176131 13165053 68 18123746724358027927 13944108 23 18335145349558578300 14429380 56 18410001148805937151 15183329 4 17203334429169808681 15419008 47 17749103357792029517 15483637 11 18120651323504223484 155225 6 18044663246301683260 16087824 20 18337110168563990036 16120349 18 18410569596544213879 16760501 71 18410012164874740023 17810953 82 18337954610182757148 18335252 114 18410002248338832613 19427546 62 18411701006415121094 20157964 124 18411700980644693578 20281389 69 18261673684407977071 20554085 129 16515397470033468937 20721686 56 18334579049672596825 20812841 46 18333732408101256177 21298829 104 18269835470869314376 21344244 78 18118099409257084898 397830 11 18114473369968621627 444735 82 18260833695862668189 44555599 121 18272376334913869321 5312510 48 18410855507673716328 60111433 81 17486477472563705072 6299153 45 18341620291697849473 68570916 9 18341609369627768031 > 414.56 23.82 4.33 0.71 55.85 3.1 -0.02 5.08 -1.73 -9.75 0.29 0.16 0.08 -0.74 > 765.521 > 260.6 > 2 5 10 $$$$