11141755 -OEChem-04252405073D 55 54 0 1 0 0 0 0 0999 V2000 4.8842 -0.7875 -1.7480 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0138 -0.3014 0.4882 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6030 -0.9086 -1.6629 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6481 -0.4115 -1.1312 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7237 1.0881 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4639 -1.2851 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9024 1.5268 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0178 -2.6739 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9622 3.0290 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7362 -3.0393 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0444 0.2409 -1.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5820 -2.0970 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6537 0.8755 -1.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8952 0.2835 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5653 2.3379 -1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2773 -2.4878 0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2075 2.0983 0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9433 2.8934 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0995 -0.4561 2.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4739 -1.7962 2.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1168 1.6890 1.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9837 0.5516 2.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2420 -0.3697 -0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8414 -0.5819 -1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 1.6340 -1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7856 1.4018 -0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7677 -0.8245 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4149 -1.3818 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8448 1.2101 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8435 1.0300 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7942 -3.4164 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8186 3.2845 0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0665 3.5643 -0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0536 3.3841 0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9816 -0.2547 -2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5143 -4.0668 -0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9182 -0.8020 -2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5824 0.7456 -2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1007 0.2700 -0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1287 0.7420 -2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0391 -2.1662 -1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8835 -1.0502 -0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0658 1.3228 -0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3745 -0.2402 0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0683 3.0097 -1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7870 -3.4464 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3155 1.2700 0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5768 2.7459 1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9782 3.9730 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8541 -0.1211 1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6492 -0.5839 3.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1220 -2.2508 2.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9068 2.3767 2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6770 0.3550 3.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8856 -0.7313 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 35 1 0 0 0 0 2 23 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 2 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 23 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 18 2 0 0 0 0 15 45 1 0 0 0 0 16 20 2 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 M END > 11141755 > 1.4 > 15 137 204 6 121 253 72 184 234 170 196 70 171 2 118 58 141 85 240 1 161 236 167 36 222 67 192 210 19 206 5 197 13 82 102 77 239 28 111 43 227 68 99 30 163 100 88 245 38 218 179 52 229 198 153 128 223 18 83 48 242 173 169 144 105 35 195 32 92 136 194 147 61 225 254 220 45 44 155 4 175 91 10 34 135 216 79 31 199 134 14 219 243 106 191 75 89 193 209 166 116 129 126 87 164 201 59 145 139 122 158 130 157 176 252 177 56 64 230 84 86 228 251 127 9 96 71 246 98 182 214 33 255 69 207 21 183 49 47 180 232 39 76 224 148 205 211 138 123 187 63 93 124 8 212 66 250 146 90 200 202 213 125 113 178 140 24 221 185 156 186 73 174 74 60 81 17 159 133 55 226 22 12 165 27 244 114 23 101 110 238 107 152 249 241 29 217 120 117 42 50 20 247 131 181 190 162 25 115 208 231 143 11 108 160 112 65 154 119 142 189 132 104 16 95 203 80 237 103 51 97 40 149 215 46 168 26 233 248 109 172 7 188 62 37 94 151 53 3 54 41 57 235 150 78 > 29 1 -0.68 10 -0.29 12 0.28 13 0.14 14 0.06 15 -0.29 16 -0.29 17 0.28 18 -0.29 19 0.28 2 -0.65 20 -0.29 21 -0.29 22 -0.29 23 0.66 3 -0.57 31 0.15 35 0.4 36 0.15 4 0.28 45 0.15 46 0.15 49 0.15 52 0.15 53 0.15 54 0.15 55 0.5 6 0.14 8 -0.29 > 14 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 9 hydrophobe 3 2 3 23 anion 4 11 13 14 15 hydrophobe > 23 > 1 > 0 > 4 > 0 > 0 > 1 > 1 > 00AA027B0000000F > 17.1983 > 35.579 > 11135609 12 10879999026331547166 11374522 184 17771898609411844688 12166972 35 18270673144353541354 13135754 10 15554170255815680627 1361 2 18336829796291068108 14251732 17 9079116670338335895 14251757 17 17822013090658398191 14251764 3 15719683060684652885 14251764 30 16558742395727785199 14787075 74 18260265252835940327 14932701 244 17560507418445755962 14957384 54 12686536190799285274 15848702 105 18114457881609611379 17492 54 18186802491353244303 19930381 70 18409727327123701252 20429585 67 18333737897021929377 21095088 737 18412552007176527148 21591331 117 17346594145675535871 238 59 18263927644605679176 57359948 33 15359909662950312351 > 455.72 10.81 3.7 2.28 3.83 0 1.32 -1.59 -5.57 -3.36 0.23 1.18 -0.03 0.57 > 862.552 > 278.9 > 2 5 10 $$$$