71684376 -OEChem-04252416463D 59 59 0 1 0 0 0 0 0999 V2000 -5.0047 0.0958 -2.1394 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1567 0.0775 2.0395 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5116 -3.0944 -1.8221 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7104 3.4776 -1.6833 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4251 1.6101 -1.8139 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4785 0.7203 0.4059 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0003 -0.1464 -0.7805 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2915 -0.8046 -1.2942 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1184 -1.1288 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4390 1.0439 1.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6440 -0.0899 0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3012 1.8932 0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9807 -1.1912 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 2.1835 1.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 -1.2662 -1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9222 3.0387 1.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2507 -2.3154 -0.6531 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5872 -1.7198 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7341 2.4358 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6032 -2.7808 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9115 3.3072 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9093 -2.1869 0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9528 -3.2424 1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6798 2.6848 -1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2236 -2.6018 1.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9117 1.6509 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5955 0.5218 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0968 -1.7065 -1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8691 -2.1165 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1936 -1.0279 -0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0437 0.1293 1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9186 1.5975 2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7053 2.8399 0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8383 1.3839 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2513 -1.9237 0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1604 1.2371 2.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 2.7004 2.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8251 -0.3491 -2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4877 -0.5425 -1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5299 4.0139 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5983 3.2357 2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 -2.9944 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0304 -1.1273 -1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4062 -1.0363 0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1048 1.4485 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0842 2.2718 -0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1563 -3.4156 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8335 -3.4339 -0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3319 -1.5120 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6857 -1.5731 1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6009 3.4454 0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5448 4.2863 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3245 -3.5130 -2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1967 -3.8460 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5425 -3.9216 1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6743 -1.9388 0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -2.0161 2.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9568 -3.3728 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2120 3.0811 -2.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 38 1 0 0 0 0 2 11 2 0 0 0 0 3 17 1 0 0 0 0 3 53 1 0 0 0 0 4 24 1 0 0 0 0 4 59 1 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 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 17 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 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 18 44 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 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 M END > 71684376 > 1.2 > 1 14 26 59 139 256 74 100 233 147 162 119 42 174 122 190 17 192 7 194 157 56 155 41 206 200 44 137 218 31 113 224 149 255 250 243 235 87 117 75 105 11 185 253 209 258 118 91 60 65 241 188 208 143 160 28 175 25 27 223 163 69 204 51 38 85 150 3 62 88 173 108 20 234 252 109 102 171 10 133 72 259 146 257 148 61 186 140 71 121 187 144 93 246 156 158 99 130 213 178 29 260 220 166 12 40 125 67 66 46 237 58 94 225 116 114 228 176 15 83 107 232 193 33 127 261 48 52 95 23 151 189 126 104 90 79 145 197 216 236 49 37 132 196 8 195 32 168 124 180 35 64 226 128 18 207 123 110 55 97 141 203 214 244 222 215 21 89 30 82 13 80 134 239 19 183 36 202 63 101 152 167 45 103 242 229 112 247 227 34 136 205 39 54 98 131 111 249 135 211 170 142 96 212 240 201 191 177 68 230 84 106 217 219 81 165 129 76 115 184 70 86 221 164 16 198 77 210 43 179 120 4 254 245 248 231 47 172 181 78 159 154 251 5 182 2 24 53 238 138 169 153 57 92 161 73 22 6 50 9 199 > 20 1 -0.68 11 0.45 13 -0.29 15 -0.29 17 0.42 2 -0.57 21 0.06 24 0.66 3 -0.68 35 0.15 38 0.4 39 0.15 4 -0.65 5 -0.57 53 0.4 59 0.5 6 0.06 7 0.14 8 0.28 9 0.06 > 13.8 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 10 12 14 hydrophobe 3 16 19 21 hydrophobe 3 4 5 24 anion 4 18 20 22 23 hydrophobe 5 6 7 8 9 11 rings > 25 > 2 > 2 > 1 > 0 > 0 > 1 > 3 > 0445D11800000001 > 21.4365 > 66.031 > 10190108 129 17615699865761768131 10670039 82 18057046809916396254 11595378 159 17978771430036052506 12166972 35 18336251354406213566 12202916 173 15106866260982900632 13941206 138 17975421527332813740 14931854 50 18057902400896491036 18336668 15 18339632344419505552 20642791 178 18342461387774651585 20771845 171 18041836350318772197 21360443 120 18190185775138282140 469060 322 18046905983855102098 474144 1 18411705391781386716 5282940 2 18411709806949887616 > 485.14 12.26 4.99 2.01 1.38 2.2 -0.11 -5.78 1.68 9.69 -0.3 0.03 0.6 -4.28 > 944.725 > 293 > 2 5 10 $$$$