92966498 -OEChem-10101908573D 55 54 0 1 0 0 0 0 0999 V2000 -5.0481 -2.8975 -0.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4164 2.6738 -0.5987 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7263 1.3602 -1.3701 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9232 -2.2141 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3934 -2.1513 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6027 -2.1206 -1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7147 -2.2249 1.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1216 -2.1283 -1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2094 -2.1719 1.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 1.8312 1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4784 -1.7604 -0.1641 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6481 3.0337 0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0485 -0.4737 -0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8771 1.8992 1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6415 -2.0286 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2059 2.9082 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9805 -1.8261 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 2.9527 0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4684 0.7393 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0783 -1.9680 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 2.9578 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7891 1.6943 -0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3011 1.9150 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2823 -1.3953 0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2224 -3.1495 0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1011 -1.2213 -0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0371 -2.9783 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2720 -2.9577 -1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2799 -1.2016 -1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0289 -3.1552 1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0971 -1.4049 2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4889 -1.2789 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5497 -2.0614 -2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4856 -3.0493 -0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1977 -2.2508 2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9804 0.9077 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1316 1.7770 2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7631 -1.8275 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8899 3.1142 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0047 3.9559 1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8710 -0.4555 -1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1387 -0.4671 -0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3509 1.0349 1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2508 2.8037 1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2643 -1.9432 -0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4725 2.9403 0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6441 3.8022 -0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2044 2.9061 1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6104 -1.7600 -1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6258 0.8302 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4489 -2.0411 1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3469 3.0216 -1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6483 1.6043 -1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8564 -2.8253 -1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7061 2.7129 -1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 54 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 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 15 2 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 38 1 0 0 0 0 12 18 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 19 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 23 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 20 1 0 0 0 0 15 45 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 2 0 0 0 0 17 49 1 0 0 0 0 18 21 2 0 0 0 0 18 48 1 0 0 0 0 19 22 2 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 M END > 92966498 > 1.2 > 1 167 63 109 82 228 180 209 174 169 147 5 15 102 70 3 23 162 2 117 170 4 81 111 201 116 216 153 79 122 87 178 84 65 177 212 108 91 41 207 42 183 53 83 159 78 90 28 54 86 112 59 164 194 144 113 206 213 56 190 186 45 143 189 139 166 132 18 224 80 61 50 17 152 184 13 39 129 188 25 74 96 158 193 136 220 141 58 200 68 98 121 16 8 110 157 210 222 19 75 168 43 99 124 49 182 29 73 155 30 94 149 142 46 114 47 48 64 192 105 128 215 219 175 14 55 35 154 106 125 133 85 138 225 34 198 120 176 131 205 36 223 119 214 156 89 60 137 199 218 146 67 171 140 221 123 172 226 204 115 10 101 181 179 66 148 107 104 202 134 44 211 26 196 21 57 88 69 127 208 72 51 130 27 227 6 165 7 71 161 22 217 195 9 191 24 163 38 160 76 135 40 100 37 118 97 52 33 92 11 203 95 77 150 145 103 151 126 93 197 173 187 62 12 32 20 185 31 > 28 1 -0.68 11 0.42 12 0.14 13 0.14 14 0.06 15 -0.15 16 0.28 17 -0.29 18 -0.29 19 -0.29 2 -0.65 20 -0.15 21 -0.29 22 -0.29 23 0.66 3 -0.57 35 0.15 45 0.15 48 0.15 49 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.4 55 0.5 7 0.14 9 -0.29 > 14 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 8 hydrophobe 3 2 3 23 anion 4 10 12 14 18 hydrophobe 5 4 5 6 7 9 hydrophobe > 23 > 1 > 0 > 4 > 0 > 0 > 1 > 2 > 058A8E6200000001 > 7.5641 > 40.654 > 1100329 8 18194397788945180465 11186622 123 18409162199341766112 11315621 136 18409449172420292020 14117953 113 16678925325750023709 14251757 5 18267306430520929359 14681490 219 18339361975764102438 14931854 50 18191585246543110775 161222 10 17620499921063188524 17492 54 17827647950285358192 17909252 39 18202004313639397226 20905425 154 18412821400267919837 221357 26 18411417323682178303 23559900 14 18340759360585685445 3014063 31 18410853282606188129 3052486 1 18117544138193102410 338550 245 18334011661926117400 463206 1 18338518521539329753 > 455.72 11.88 5.3 1.28 2.65 2.04 0.15 -6.05 -5.84 0.12 0.37 0.92 -0.31 0.17 > 860.002 > 280.3 > 2 5 10 $$$$