45280952 -OEChem-04262423093D 99104 0 1 0 0 0 0 0999 V2000 3.8231 2.4803 2.3908 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1095 -3.0706 0.9822 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5243 -6.7610 -1.9387 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8499 1.9050 -1.1783 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 1.6922 1.2262 N 0 0 2 0 0 0 0 0 0 0 0 0 2.3517 0.8869 0.6831 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8311 -0.9290 0.5737 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4447 0.1054 1.1270 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7922 -2.8979 1.2170 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4557 0.8832 1.4528 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1499 1.6860 0.5807 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0240 0.9039 1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4923 1.9308 1.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2337 2.6606 2.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6861 3.0951 2.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8996 0.1015 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 2.0877 -0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5350 -0.2708 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7980 -0.9465 0.3515 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2866 -0.7142 0.5147 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5417 1.1600 1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0482 2.8255 -1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4624 -2.1606 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8781 -1.9518 1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8091 -0.0595 1.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5721 -2.2816 0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7775 -0.5820 -0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6767 3.1150 -3.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4172 4.1310 -0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2124 -3.3844 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8294 -0.1006 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1271 0.0791 -0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8508 1.1671 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9235 -3.6709 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2701 -4.2328 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2867 -0.6943 -0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2186 1.4664 -1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6922 -4.8058 -0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0389 -5.3676 -0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0225 1.2919 -1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6991 2.2144 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7499 -5.6542 -1.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5377 -0.0808 -1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4696 2.0799 -1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6291 1.3064 -1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0426 2.4638 -2.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7191 3.3865 -0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8909 3.5110 -1.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2892 0.2042 2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2889 2.5967 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 0.5395 2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1771 0.0028 0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1786 1.5308 2.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0942 2.2850 1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5850 3.5182 2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9201 2.2023 3.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8653 3.9946 1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9667 3.3207 3.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0489 -0.3852 -0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3320 0.7647 -0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0032 2.7339 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 1.1972 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7088 0.0675 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6489 -0.9037 -0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4427 -1.2344 -0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5291 0.1814 1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9406 2.1937 -1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2772 -2.3955 1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5974 -1.9617 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1410 -1.7395 2.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7364 -2.4064 0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0635 0.7542 2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8666 -0.9829 2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0837 0.0102 -1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8102 -1.5602 -1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8797 -3.8648 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4527 2.1863 -3.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5039 3.6082 -3.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7983 3.7661 -3.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2112 4.6517 -1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7795 3.9718 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5546 4.8041 -0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6501 -0.9584 -0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8276 -0.2700 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0877 -3.0293 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2793 -4.0185 0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2363 -1.7767 -0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3223 2.0800 -1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6856 -5.0253 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8715 -6.0201 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3649 0.4840 -1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3472 2.1303 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4375 -0.6889 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5273 3.1615 -1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3985 2.5604 -3.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3789 4.2024 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9061 4.4237 -2.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3658 -7.2314 -2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7258 2.8666 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 26 2 0 0 0 0 3 42 1 0 0 0 0 3 98 1 0 0 0 0 4 45 1 0 0 0 0 4 99 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 7 16 1 0 0 0 0 7 20 1 0 0 0 0 7 26 1 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 8 25 1 0 0 0 0 9 24 1 0 0 0 0 9 26 1 0 0 0 0 9 76 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 15 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 14 15 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 17 22 1 0 0 0 0 17 61 1 0 0 0 0 17 62 1 0 0 0 0 18 19 1 0 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 19 23 1 0 0 0 0 19 65 1 0 0 0 0 20 24 1 0 0 0 0 20 27 1 0 0 0 0 20 66 1 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 22 67 1 0 0 0 0 23 30 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 25 31 1 0 0 0 0 25 72 1 0 0 0 0 25 73 1 0 0 0 0 27 32 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 28 77 1 0 0 0 0 28 78 1 0 0 0 0 28 79 1 0 0 0 0 29 80 1 0 0 0 0 29 81 1 0 0 0 0 29 82 1 0 0 0 0 30 34 2 0 0 0 0 30 35 1 0 0 0 0 31 33 1 0 0 0 0 31 83 1 0 0 0 0 31 84 1 0 0 0 0 32 36 2 0 0 0 0 32 37 1 0 0 0 0 33 40 2 0 0 0 0 33 41 1 0 0 0 0 34 38 1 0 0 0 0 34 85 1 0 0 0 0 35 39 2 0 0 0 0 35 86 1 0 0 0 0 36 43 1 0 0 0 0 36 87 1 0 0 0 0 37 44 2 0 0 0 0 37 88 1 0 0 0 0 38 42 2 0 0 0 0 38 89 1 0 0 0 0 39 42 1 0 0 0 0 39 90 1 0 0 0 0 40 46 1 0 0 0 0 40 91 1 0 0 0 0 41 47 2 0 0 0 0 41 92 1 0 0 0 0 43 45 2 0 0 0 0 43 93 1 0 0 0 0 44 45 1 0 0 0 0 44 94 1 0 0 0 0 46 48 2 0 0 0 0 46 95 1 0 0 0 0 47 48 1 0 0 0 0 47 96 1 0 0 0 0 48 97 1 0 0 0 0 M END > 45280952 > 1.4 > 1 77 247 112 197 58 141 305 223 240 236 221 50 53 314 134 61 119 177 192 130 277 232 273 79 90 271 300 313 185 306 245 216 123 278 143 41 248 132 157 302 44 243 252 263 85 244 296 299 282 318 257 267 149 259 187 39 311 293 64 298 95 170 83 174 87 315 152 158 96 321 283 117 194 241 272 279 100 258 168 233 288 307 43 275 231 199 242 129 107 206 102 254 28 35 86 125 284 18 33 249 253 60 193 161 310 220 115 269 190 215 285 184 319 290 99 226 110 128 164 131 150 120 114 34 133 82 287 286 274 266 304 163 52 191 89 176 109 203 14 209 145 26 54 250 69 165 80 270 63 142 71 98 294 222 276 111 234 137 183 196 186 30 239 65 20 260 75 308 121 200 202 36 103 94 213 172 5 159 160 281 55 6 146 235 154 211 198 224 173 171 195 228 292 182 297 91 51 118 19 24 70 238 57 68 261 208 23 251 27 217 156 303 317 229 40 237 76 67 218 84 72 201 25 140 262 162 62 47 147 291 256 178 309 312 169 166 181 88 301 122 126 12 210 136 320 17 295 265 105 73 78 219 180 16 124 207 45 144 139 127 116 29 155 138 46 106 151 205 268 7 104 264 81 13 93 59 37 4 66 11 167 212 316 204 32 8 113 189 289 225 101 21 246 92 3 38 227 49 22 148 280 188 175 255 56 15 108 135 31 230 10 153 179 48 97 42 74 214 9 2 > 58 1 -0.38 10 0.27 11 0.3 12 0.27 14 0.27 16 0.3 18 0.3 19 0.3 2 -0.38 20 0.3 21 0.5 23 0.14 24 0.3 25 0.3 26 0.5 27 0.14 3 -0.53 30 -0.14 31 0.14 32 -0.14 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.53 40 -0.15 41 -0.15 42 0.08 43 -0.15 44 -0.15 45 0.08 46 -0.15 47 -0.15 48 -0.15 5 -0.81 6 -0.66 7 -0.66 76 0.37 8 -0.66 85 0.15 86 0.15 87 0.15 88 0.15 89 0.15 9 -0.73 90 0.15 91 0.15 92 0.15 93 0.15 94 0.15 95 0.15 96 0.15 97 0.15 98 0.45 99 0.45 > 16.6 > 13 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 cation 1 9 donor 3 22 28 29 hydrophobe 5 5 10 13 14 15 rings 5 6 8 18 19 21 rings 5 7 9 20 24 26 rings 6 30 34 35 38 39 42 rings 6 32 36 37 43 44 45 rings 6 33 40 41 46 47 48 rings > 48 > 3 > 1 > 0 > 0 > 0 > 1 > 8 > 02B2EEB800000001 > 123.3486 > 65.974 > 11135926 11 18339375148634462963 11181472 205 18338237064365025697 15444296 9 17240759609792307484 18365409 1 18053672657695891102 19315958 150 18335422348957261391 21133410 38 18129678391425096779 3918712 181 18339080501383594712 504579 68 18342178903159476985 > 958.87 26.72 7.42 2.28 55.65 13.1 0.04 -16.28 -12.53 -12.18 -3.46 -0.66 -1.88 0.05 > 2007.782 > 549.8 > 2 5 10 $$$$