46907750 -OEChem-04242413243D 49 51 0 0 0 0 0 0 0999 V2000 -5.5342 -1.0502 -1.1574 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4247 -1.6401 -0.5986 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3129 0.7078 0.2475 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0368 -3.0456 -0.1253 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 1.0135 0.1731 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4994 2.6555 -0.7530 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5439 -0.9827 1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6816 0.5342 0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0939 -1.3914 1.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6717 1.1694 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1164 -0.7465 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0827 -1.6735 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2189 1.4963 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0330 1.7969 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4223 3.3885 -1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8798 3.0058 -0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3432 1.2830 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7562 0.0555 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1960 2.0132 0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0221 -0.4418 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6421 -2.7836 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4618 1.5158 1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 0.2884 0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5073 -3.7721 0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0715 -3.3962 -1.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1578 -1.3221 1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6981 0.8195 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5208 0.9631 1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8230 -1.0655 2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9515 -2.4769 1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 2.2559 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9170 0.9412 -1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2522 -1.1615 -0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1077 -1.0234 0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3728 -3.6170 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7173 -3.5437 0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6422 4.3227 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7138 3.6260 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0969 -0.5078 -1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8915 2.9695 1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8035 -2.5104 0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1253 2.0834 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8618 -0.0945 0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9003 -3.3090 1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 -4.6659 0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3740 -4.0776 -0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4466 -2.6747 -2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -4.2807 -1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8742 -3.6857 -2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 12 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 13 1 0 0 0 0 5 14 2 0 0 0 0 6 13 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 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 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 22 2 0 0 0 0 19 40 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 46907750 > 0.8 > 1 134 266 37 139 65 203 254 207 44 142 222 231 77 102 235 172 224 215 110 152 241 272 256 165 94 146 220 228 61 246 53 242 84 265 194 113 123 236 129 52 60 119 76 199 206 93 149 121 107 50 182 67 264 66 250 185 181 127 130 63 117 78 176 103 198 271 19 91 27 234 221 195 209 212 68 269 98 261 118 136 23 223 197 31 25 238 232 249 189 166 201 13 92 243 85 260 59 175 196 114 99 144 56 22 62 124 34 45 122 168 155 97 255 259 12 112 252 71 32 183 263 184 131 69 20 70 262 157 137 257 15 159 171 258 105 42 116 179 192 79 86 143 39 208 244 126 170 193 190 173 251 64 73 21 151 140 87 186 169 48 164 74 240 214 156 160 57 161 226 133 147 227 14 153 101 253 154 138 108 270 187 188 81 88 191 204 268 51 115 128 177 211 47 33 245 38 106 180 205 95 237 109 158 104 120 132 150 41 18 219 55 17 43 100 162 58 135 75 247 36 267 89 163 217 111 248 145 239 35 167 125 40 16 82 225 49 90 202 7 141 178 72 5 174 46 28 3 11 200 96 30 10 83 54 148 4 213 80 216 230 2 29 229 24 233 9 26 210 218 8 6 > 28 1 -0.57 10 0.37 11 0.37 12 0.57 13 0.72 14 0.31 15 0.16 16 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.28 22 -0.15 23 -0.15 3 -0.84 35 0.37 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.8 40 0.15 42 0.15 43 0.15 5 -0.62 6 -0.62 7 0.06 > 6.2 > 9 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 acceptor 3 21 24 25 hydrophobe 4 3 5 6 13 cation 6 17 18 19 20 22 23 rings 6 3 7 8 9 10 11 rings 6 5 6 13 14 15 16 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02CBC16600000001 > 83.3952 > 45.671 > 10928967 22 18121238501220299554 11070050 100 13901919920071301076 114674 6 18408325493069797986 11963148 33 18335693949931304794 12107183 9 17984153569238776913 12422481 6 17774442676974865095 12549972 3 17698978731790706496 12596602 18 16845578659538097914 12623949 98 18130799948993096950 12892183 10 18060420230831424768 13150687 139 17898878974437861644 13402501 40 18410016503298507474 13533116 47 18202567297635792705 13544653 18 18341897415344986361 13583140 156 17132108078723309865 1361 2 18339360876390352331 1454969 45 18264489667089433444 14681488 357 17987254247816532086 14863182 85 18263650735353738940 14866123 147 17905613203146188593 15352361 1 18408325475288041362 15422964 175 18407759248623174772 15927050 60 17183915108483713388 1813 80 17458351844200782925 19141452 34 18339367375055334961 1979834 28 18340772662336330168 20403669 9 18260546744538449513 20645477 70 17971189468164315809 20775530 9 18265628601768059234 21033650 10 16516528768250446444 21049683 118 12607125059000193765 21197605 99 18198624534954880910 21285901 2 18186514427717503092 221490 88 18195807376274564894 22224240 67 18057315288263878352 23559900 14 18263640659355259076 23572383 38 18335413603950152987 3004659 81 17749108932675455060 3117164 225 17914348878610242977 312425 54 18131074809772646449 314194 84 18337118980775935249 316301 35 18264486196623690666 3421961 26 18413110533302993288 5104073 3 18202285766761307977 5309563 4 18411984641733144014 56633871 153 18338811026613782265 613672 6 18187926226527913755 621550 34 18340477963551707392 7399639 24 18340473544156927864 8863177 126 18340769230968969502 9709674 26 18335143080865448328 > 482.83 12.8 4.51 1.16 6.83 1.9 -0.02 10.19 1.79 -3.17 -1.35 -0.13 0.07 1.3 > 1027.758 > 266.4 > 2 5 10 $$$$