11139069 -OEChem-03282419443D 44 43 0 0 0 0 0 0 0999 V2000 -8.2750 0.6505 0.0672 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2651 -1.3804 -0.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7563 0.4532 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4700 -0.3743 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9959 -0.4439 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 0.5253 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2806 0.3867 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0876 -0.2518 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5548 -0.4630 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3605 0.5959 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8738 0.3143 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6482 -0.2336 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1431 -0.5389 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9037 0.6403 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4200 0.2795 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1870 -0.1599 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 1.1416 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7638 1.0652 0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4301 -1.0480 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4693 -1.0012 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 -1.1183 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9806 -1.0704 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 1.1748 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7302 1.1837 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2835 1.0359 0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2967 1.0462 -0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0739 -0.9476 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1394 -0.8707 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5595 -1.0878 0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5188 -1.1528 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3370 1.1834 -1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3663 1.3129 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8516 0.9603 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9293 0.9838 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6718 -0.9152 -0.9064 H 1 0 0 0 0 0 0 0 0 0 0 0 -4.6475 -0.8643 0.8507 H 1 0 0 0 0 0 0 0 0 0 0 0 8.1946 -1.1615 0.8648 H 1 0 0 0 0 0 0 0 0 0 0 0 8.0862 -1.2222 -0.8916 H 1 0 0 0 0 0 0 0 0 0 0 0 -5.8909 1.2962 0.8297 H 1 0 0 0 0 0 0 0 0 0 0 0 -5.9199 1.2597 -0.9518 H 1 0 0 0 0 0 0 0 0 0 0 0 10.2931 -0.3798 -0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5283 0.9508 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4182 0.8848 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1107 0.1378 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 44 1 0 0 0 0 2 16 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 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 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 M ISO 6 35 2 36 2 37 2 38 2 39 2 40 2 M END > 11139069 > 1.2 > 1 89 86 197 242 58 117 203 129 10 52 6 205 207 175 227 187 49 218 225 138 182 37 211 28 245 199 246 112 237 161 68 143 104 79 14 131 88 22 160 78 91 109 85 137 39 132 70 239 228 41 83 248 61 146 3 123 38 54 17 118 157 122 234 100 87 31 192 247 196 165 190 82 212 154 33 189 163 11 177 5 168 151 133 113 29 116 30 121 216 69 220 202 47 114 126 241 142 74 171 164 149 209 115 180 159 20 172 25 48 42 62 95 147 194 230 77 156 183 140 141 8 103 200 235 92 229 81 65 7 185 130 99 67 244 214 56 12 53 98 36 23 124 243 232 45 215 4 231 204 84 105 66 148 24 35 73 206 93 16 249 195 40 191 46 71 15 101 238 221 127 158 210 80 188 226 217 125 50 119 173 162 90 184 51 43 55 213 240 223 27 9 32 167 75 208 152 179 44 34 186 144 102 153 166 76 26 2 136 94 64 150 222 108 198 106 72 145 178 19 63 139 120 107 174 134 193 176 219 60 59 21 110 111 135 236 97 13 233 96 128 18 155 170 201 169 224 57 181 > 5 1 -0.65 14 0.06 16 0.66 2 -0.57 44 0.5 > 12 > 4 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 3 1 2 16 anion > 16 > 0 > 0 > 0 > 0 > 6 > 1 > 1 > 00A9F7FD00000001 > -0.0839 > 20.356 > 11315181 36 18343023294557324777 12091667 2 17530684304246806301 13533116 47 17023171696152319512 13885169 127 18412545384083924545 14123256 10 18410575080373386372 14251764 18 17748823007996172146 14251764 46 18410575084663078915 16120349 18 17822294630756178468 17834076 25 18410292510180021729 18006028 8 18413107259979257528 21150785 3 17530684307787367132 21315763 28 18409448081414274148 22224240 67 17240763995417879698 232437 2 18411982468189697583 23521765 1 18341894090834051076 246663 6 17561084705026364884 28498 318 17131835348473580244 33684 2 18410573980856483848 4325135 7 18261110772671145334 59567204 34 18200876163756020865 67123 10 18409449198284742420 8209 1 18410573985156732384 > 317.53 31.29 0.88 0.61 11.33 0.09 0 1.05 0.8 -0.65 0 0.1 -0.01 -0.04 > 574.107 > 203.4 > 2 5 10 $$$$