5280884 -OEChem-04262400053D 54 54 0 1 0 0 0 0 0999 V2000 -3.7414 2.7853 -0.4742 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2241 -2.1661 -1.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1044 0.3748 -2.9225 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3505 -1.3810 -1.6988 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4225 1.9656 0.5762 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6174 1.6022 -0.3222 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8643 2.1341 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8349 3.2567 1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6109 2.6994 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2199 0.2732 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0556 3.6929 0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0151 -2.0315 -0.5973 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1054 -3.2080 -0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 -0.6951 -0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7253 -3.1416 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0935 2.5280 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7785 -3.2291 1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5909 -3.0922 1.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9648 1.7121 1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8374 0.2166 1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0350 -0.5085 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4836 -3.1965 3.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2919 -0.1311 -0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1412 -0.4600 -1.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2651 1.2123 1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3552 1.6847 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 2.8980 -1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0566 1.2130 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1955 3.7866 1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5216 0.0932 1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5594 4.5753 1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2992 -2.0962 0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9751 -3.2408 -2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6035 -4.1502 -0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1124 -0.5200 -1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1228 -3.9774 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1996 -2.2288 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2804 3.5980 0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -2.4418 1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 -4.1866 1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0349 -2.1280 1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2642 -3.8736 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 2.1470 1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7619 -0.1002 2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9132 -0.1254 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0026 -2.1266 -2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8654 -1.5898 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9392 -0.2906 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4730 -3.0954 3.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1587 -2.4070 3.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0682 -4.1643 3.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5138 0.9392 -0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1698 -0.6741 -1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3686 0.1537 -3.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 12 1 0 0 0 0 2 46 1 0 0 0 0 3 24 1 0 0 0 0 3 54 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 16 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 2 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 10 14 2 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 19 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 M END > 5280884 > 1.2 > 4 120 63 236 56 239 149 98 80 230 15 191 107 89 192 233 61 71 187 112 3 207 75 186 220 215 18 58 210 136 219 38 165 81 217 160 2 151 41 198 190 172 54 78 50 216 103 20 118 204 100 181 240 14 86 175 229 152 33 29 134 156 108 69 148 7 174 117 125 164 40 102 183 193 189 195 23 31 194 62 122 222 231 202 95 83 10 101 161 199 182 176 132 213 119 19 82 48 142 97 43 143 179 167 135 51 211 105 93 30 72 17 133 28 178 85 177 88 22 129 168 150 6 141 74 59 16 157 127 24 87 226 66 153 200 159 188 203 238 90 94 206 225 223 55 109 106 99 237 114 124 67 45 104 53 12 46 147 76 42 57 130 84 113 110 1 96 25 123 173 232 228 138 158 144 163 146 77 116 126 91 140 65 13 171 155 131 70 27 180 145 218 26 169 47 36 197 162 11 9 79 205 39 37 212 234 21 92 52 196 137 128 121 35 34 60 235 209 115 44 73 227 5 184 68 64 221 49 185 201 139 208 32 224 154 170 166 111 8 214 > 26 1 -0.57 10 -0.29 11 -0.14 12 0.42 14 -0.29 16 -0.29 19 -0.29 2 -0.68 20 0.14 23 0.06 24 0.66 29 0.15 3 -0.65 30 0.15 31 0.15 35 0.15 38 0.15 4 -0.57 43 0.15 46 0.4 5 0.14 54 0.5 6 0.2 7 0.14 8 -0.29 9 0.49 > 12.4 > 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 13 15 17 18 hydrophobe 4 19 20 21 23 hydrophobe 5 5 6 8 9 11 rings > 24 > 3 > 0 > 2 > 0 > 0 > 1 > 15 > 0050947400000004 > 18.0601 > 50.805 > 12553582 1 17979358886697843305 12788726 201 18337680831175244902 14251757 17 17703233888538349790 15463212 79 18187938231225763172 20397935 3 17972038312689492782 20600515 1 17682377484436113708 23558518 356 18411699915419165720 23559900 14 18131340904588495208 3052486 1 18409448051422901436 35225 105 18191053198779403946 539174 4 17753312198019430858 57091435 65 17473823927166496834 58250162 1 17550378540984277418 9709674 26 17988636368113023196 > 470.43 6.75 5.75 2.29 2.85 0.25 -0.46 0.02 3.28 -4.74 -2.93 1.69 2.16 -0.76 > 927.53 > 279.9 > 2 5 10 $$$$