21926238 -OEChem-04232414143D 91 97 0 1 0 0 0 0 0999 V2000 2.5994 2.2532 2.4976 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3434 -2.6079 0.4911 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8603 -0.9031 1.0768 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2744 2.6921 0.0449 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9580 0.6153 1.7017 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3270 1.3396 0.3703 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2922 -4.8740 -0.0562 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5771 0.5725 1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2224 0.9367 1.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5399 1.0773 -0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2466 2.3776 1.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0539 2.5237 -0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7267 1.2183 1.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2407 -0.3949 0.7066 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1298 -1.4283 0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7478 -1.8458 1.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7657 4.0527 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6065 -1.0251 0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0530 -2.0773 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1929 4.1889 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1843 3.2395 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.1704 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1143 -3.0284 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5983 3.3182 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2907 -0.2195 -0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4443 -2.6630 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3715 0.7861 1.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0279 -4.3742 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5269 2.2996 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3004 0.7448 -0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1777 -3.8516 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0503 -0.9836 -2.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1190 -1.4498 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9315 2.3510 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0851 0.9842 -2.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5575 -3.8875 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8273 -0.7551 -3.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4991 -1.4704 0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8286 0.2143 -3.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2054 -2.6717 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8636 1.3762 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9722 0.0847 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5985 1.7860 -1.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8351 -0.8173 -0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4615 0.8840 -2.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5797 -0.4175 -1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2731 0.7496 2.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5800 0.3046 1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8930 0.4457 -1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5232 1.0261 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2454 2.4218 1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3751 3.0915 2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 3.2081 -0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0126 2.7659 -1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2147 0.0686 -0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0583 -1.5482 1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1506 -2.8083 1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7379 1.0564 2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 4.2811 -1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1205 4.7953 0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6842 -2.0002 0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7490 -1.2307 2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3272 -1.1369 -0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7726 -2.4575 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2483 4.1011 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5214 5.2165 0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8352 2.2046 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2184 3.4617 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9958 4.3308 0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5600 3.1265 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2472 1.1302 2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1971 -5.0335 -0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1064 1.2951 -0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5798 2.5113 -1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9607 2.0779 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5404 -5.8519 -0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2728 -1.7419 -2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5884 -0.5030 0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8863 2.1341 1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3414 3.3659 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8646 1.7386 -2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1078 -4.8223 0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6461 -1.3410 -4.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0187 -0.5441 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4200 0.3753 -4.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2753 -2.6675 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4099 -0.2311 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5120 2.7968 -1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9296 -1.8297 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0410 1.1950 -3.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2520 -1.1197 -2.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 2 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 58 1 0 0 0 0 6 27 1 0 0 0 0 6 30 1 0 0 0 0 6 75 1 0 0 0 0 7 28 1 0 0 0 0 7 31 1 0 0 0 0 7 76 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 12 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 55 1 0 0 0 0 16 19 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 20 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 22 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 23 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 20 21 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 21 24 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 22 25 1 0 0 0 0 22 27 2 0 0 0 0 23 26 1 0 0 0 0 23 28 2 0 0 0 0 24 29 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 25 30 1 0 0 0 0 25 32 2 0 0 0 0 26 31 1 0 0 0 0 26 33 2 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 29 34 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 35 2 0 0 0 0 31 36 2 0 0 0 0 32 37 1 0 0 0 0 32 77 1 0 0 0 0 33 38 1 0 0 0 0 33 78 1 0 0 0 0 34 41 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 35 39 1 0 0 0 0 35 81 1 0 0 0 0 36 40 1 0 0 0 0 36 82 1 0 0 0 0 37 39 2 0 0 0 0 37 83 1 0 0 0 0 38 40 2 0 0 0 0 38 84 1 0 0 0 0 39 85 1 0 0 0 0 40 86 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 42 87 1 0 0 0 0 43 45 2 0 0 0 0 43 88 1 0 0 0 0 44 46 2 0 0 0 0 44 89 1 0 0 0 0 45 46 1 0 0 0 0 45 90 1 0 0 0 0 46 91 1 0 0 0 0 M END > 21926238 > 1.8 > 1 15 97 236 155 74 17 266 158 269 230 101 78 187 142 209 264 207 152 41 196 211 135 171 242 225 25 273 252 208 108 131 260 272 233 218 240 98 118 217 183 223 143 91 169 166 198 63 119 241 255 89 79 52 253 265 107 4 42 192 167 261 47 189 99 123 106 226 9 178 149 40 254 150 13 50 86 238 129 197 176 160 180 231 34 179 213 102 75 200 55 54 194 23 105 20 81 140 113 133 199 172 48 243 146 110 60 216 27 270 170 204 234 202 219 95 59 271 114 257 38 109 80 111 145 11 206 141 33 164 22 121 3 156 88 235 239 184 5 256 188 93 181 70 258 37 151 19 12 185 193 195 116 68 173 124 214 45 267 16 35 161 46 139 250 92 10 117 53 186 122 26 137 215 249 274 6 43 210 153 100 39 69 103 64 76 174 72 268 134 84 96 251 132 248 61 30 165 227 220 58 244 144 138 31 73 159 154 263 62 94 82 21 237 163 128 104 224 65 201 262 205 71 222 130 120 245 14 112 8 44 147 90 221 182 87 125 115 49 157 57 190 203 32 24 136 168 51 162 18 28 127 77 56 67 85 228 36 247 232 66 7 229 83 177 2 175 191 148 246 126 29 212 259 > 56 1 -0.57 11 0.27 12 0.27 13 0.57 14 0.36 15 0.57 16 0.3 17 0.27 18 0.18 19 0.18 2 -0.57 22 -0.18 23 -0.18 27 -0.3 28 -0.3 3 -0.66 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.14 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.81 40 -0.15 41 -0.14 42 -0.15 43 -0.15 44 -0.15 45 -0.15 46 -0.15 5 -0.73 58 0.37 6 0.03 7 0.03 71 0.15 72 0.15 75 0.27 76 0.27 77 0.15 78 0.15 8 0.36 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 89 0.15 90 0.15 91 0.15 > 13.6 > 16 1 1 acceptor 1 2 acceptor 1 4 cation 1 5 donor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 5 20 21 24 29 34 hydrophobe 5 6 22 25 27 30 rings 5 7 23 26 28 31 rings 6 25 30 32 35 37 39 rings 6 26 31 33 36 38 40 rings 6 3 5 8 13 14 15 rings 6 4 8 9 10 11 12 rings 6 41 42 43 44 45 46 rings > 46 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 014E915E00000001 > 106.8579 > 81.387 > 10677394 325 17822303417109377012 12133447 93 18410577309709969646 13347071 3 18343014515649530739 14117953 113 18411412934863431095 14415361 349 18342175561763760317 15274700 208 17273671330364969480 15400415 2 17833826080157797512 15890870 6 18334850599027151279 16087824 20 18409726249677396401 21133410 62 17971447656650936863 21133410 90 17489297660011673825 21792938 79 15069192314942281406 23576562 1 18262243346957581709 5776283 40 18410853261600921881 > 910.01 30.46 5.46 2.07 1.8 2.26 1.21 -7.57 23.72 -9.06 -0.75 4.21 -0.53 1.52 > 1980.875 > 493.8 > 2 5 10 $$$$