6449876 -OEChem-04192408103D 57 58 0 0 0 0 0 0 0999 V2000 -1.2933 -3.9652 -0.4107 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 -5.2633 0.9266 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0869 0.1337 -1.0730 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2735 1.4929 0.8948 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1946 0.9647 -0.4111 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3778 1.1959 -1.5202 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4672 2.2899 1.2888 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8040 -0.4405 -2.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4564 0.6967 -2.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 -1.1826 -3.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8598 -1.4057 -1.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0684 -1.6821 2.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4560 0.1536 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4170 -3.0154 1.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3805 0.9719 1.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7298 -1.0472 1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 1.6168 1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0661 0.8494 0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7733 0.8146 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2334 0.6214 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 -2.8511 0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6846 1.8619 2.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6399 2.5070 2.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6744 2.6296 2.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6068 0.9231 -1.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6088 0.7731 -0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2978 -4.1596 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3642 1.3611 -2.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7337 1.4797 -2.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8727 1.6758 0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5496 0.6578 -3.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1480 0.6434 -4.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1501 1.6991 -2.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2712 -1.6519 -3.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0157 -0.5007 -3.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2773 -1.9660 -2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8715 -1.2218 -2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8942 -1.5002 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6361 -2.4262 -2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3185 -1.0394 2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8369 -1.8663 3.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1856 -3.7193 1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9693 -3.4643 2.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5229 -1.6530 0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1177 0.1240 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4424 -2.1883 1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7783 -2.4238 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9104 2.0386 1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7043 1.9686 2.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4167 3.1118 2.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9112 3.3226 3.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5322 0.8170 -1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1606 0.5610 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7219 0.5395 -1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8975 1.6002 -3.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 1.8166 -3.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7238 -4.8081 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 57 1 0 0 0 0 2 27 2 0 0 0 0 3 8 1 0 0 0 0 3 19 2 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 4 48 1 0 0 0 0 5 19 1 0 0 0 0 5 30 1 0 0 0 0 5 54 1 0 0 0 0 6 26 1 0 0 0 0 6 29 2 0 0 0 0 7 30 3 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 18 2 0 0 0 0 15 22 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 45 1 0 0 0 0 20 25 1 0 0 0 0 20 26 2 0 0 0 0 21 27 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 28 2 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 6449876 > 1 > 2 126 260 67 236 270 255 203 216 129 210 85 89 136 48 239 281 185 200 103 160 113 82 130 33 49 3 263 69 38 230 45 94 14 115 122 150 241 190 51 146 264 154 55 238 19 221 164 259 147 192 258 107 61 143 179 251 156 28 234 209 112 36 253 108 199 278 65 274 77 84 76 78 111 195 276 72 252 157 59 31 162 193 117 128 155 169 273 244 149 86 242 93 135 97 186 279 207 137 204 183 16 256 32 127 161 214 165 53 102 223 254 240 249 17 232 15 70 226 37 75 194 124 176 227 11 225 125 250 237 142 202 152 1 138 282 187 145 206 40 123 47 198 109 87 66 213 81 265 95 175 178 266 271 275 257 9 141 181 231 134 269 29 174 172 98 197 42 211 228 64 166 212 191 151 272 184 21 196 220 10 57 101 233 116 46 224 104 105 248 159 208 18 54 229 52 205 114 39 280 261 235 177 246 13 92 267 131 243 79 219 50 35 73 121 26 119 106 247 41 56 189 222 188 100 144 218 83 120 62 22 132 277 180 140 163 12 34 80 170 245 133 30 74 23 148 118 6 58 217 167 139 215 63 71 173 268 171 182 90 27 262 158 60 7 201 5 168 110 20 4 88 8 25 91 99 24 96 43 153 44 68 > 38 1 -0.65 12 0.14 13 -0.06 15 0.03 16 -0.29 17 0.1 18 -0.15 19 0.55 2 -0.57 20 0.03 21 0.06 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 0.66 28 -0.15 29 0.16 3 -0.7 30 0.62 4 -0.55 44 0.15 45 0.15 48 0.4 49 0.15 5 -0.51 50 0.15 51 0.15 52 0.15 53 0.15 54 0.4 55 0.15 56 0.15 57 0.5 6 -0.62 7 -0.56 8 0.25 > 10 > 12 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 3 1 2 27 anion 4 12 14 16 21 hydrophobe 4 3 4 5 19 cation 4 8 9 10 11 hydrophobe 6 15 17 18 22 23 24 rings 6 6 20 25 26 28 29 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 00626AD400000002 > 123.6961 > 60.988 > 11387372 6 12818858034894824092 11725454 13 16226051132466544176 12156800 1 17249748310907304876 12293681 25 17771346658832284082 12717326 25 8713257285969090444 13149001 5 18126571343279011064 14022347 108 17489304123230981097 14114206 34 18272363179086565845 14863182 85 18196081158511642954 14932701 244 17469333985714683820 18336668 15 17903882644789902738 19319366 153 18340773620066856443 20600515 1 17059189485033219969 21860390 5 15865450806474168644 27425 322 18341611576639681621 484985 159 14115308631913004188 59755656 520 18334869324409257478 6823239 73 17060613417063197384 > 580.74 8.9 4.54 3.62 2.03 7.66 -1.71 -6.04 -6.14 1.27 3.33 -1.13 -1.31 -3.04 > 1213.099 > 323.1 > 2 5 10 $$$$