70629104 -OEChem-04242400343D 60 60 0 1 0 0 0 0 0999 V2000 -4.0947 -1.5372 -1.4653 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7528 -3.6920 0.9752 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6366 -3.2655 1.2402 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9572 0.5089 -1.5718 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8142 3.3158 2.2123 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0074 1.9456 2.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2884 -0.3779 -0.2821 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6310 -1.7043 0.1375 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7747 -0.7457 -0.3268 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6149 -2.2898 1.1683 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9674 -1.6004 0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7461 0.1794 -1.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2547 -1.5460 0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8304 -2.1462 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2174 -1.9879 0.7495 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2777 -1.4451 -0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3704 1.4500 -2.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9474 -0.0010 -0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 -1.4498 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3762 -2.3343 -1.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0152 2.7070 -1.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8921 3.0488 -0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3355 3.8592 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1907 4.2291 1.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6812 1.8467 -1.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 3.0326 1.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 0.3686 0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5925 -2.3776 -0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4229 0.1363 -0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2875 -2.1260 2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7935 -2.3122 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1768 -0.9383 1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8578 -0.5706 -2.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 0.3116 -1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1403 -0.8961 1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 -2.8096 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0410 -1.7549 -1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3952 -4.0154 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1946 -1.3160 1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2110 1.3217 -2.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9862 0.0238 -1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8657 0.6475 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4469 -1.0629 -0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9671 -2.4608 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6534 -0.8277 1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5382 -3.3846 -1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2130 -2.0324 -2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4686 -2.2778 -2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5646 3.5315 -2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9956 -3.5486 1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3549 2.1579 -0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 3.6414 -1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8256 4.7831 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0893 3.2850 0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5734 4.8338 2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5406 4.8320 0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4839 2.1844 -2.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6491 2.5040 -1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7340 1.8994 -2.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2729 2.5462 2.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 37 1 0 0 0 0 2 10 1 0 0 0 0 2 38 1 0 0 0 0 3 15 1 0 0 0 0 3 50 1 0 0 0 0 4 18 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 60 1 0 0 0 0 6 26 2 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 27 1 0 0 0 0 8 10 1 0 0 0 0 8 13 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 10 11 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 26 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 M END > 70629104 > 1 > 1 179 195 38 208 172 7 159 88 23 64 204 51 112 100 55 70 2 4 18 153 180 164 125 41 237 178 10 200 67 224 235 223 5 83 108 6 203 122 28 210 215 155 145 102 134 218 68 230 152 188 26 170 63 211 202 116 119 220 85 129 115 161 104 91 216 168 50 136 80 186 190 56 124 140 227 58 166 47 36 167 128 52 77 194 44 33 29 228 201 212 146 11 90 72 183 57 53 205 43 163 109 196 75 225 48 171 213 13 79 137 54 95 173 106 69 78 182 229 121 35 40 133 158 76 98 74 118 92 120 31 22 82 234 142 93 184 176 219 206 96 138 99 14 49 193 233 165 39 87 123 61 169 189 162 226 12 139 143 32 15 191 89 157 101 84 185 17 113 110 81 177 42 66 141 21 127 30 207 45 111 94 209 221 60 175 3 199 198 86 16 151 217 114 135 24 156 9 149 103 148 222 132 144 174 46 181 236 34 71 19 25 154 232 187 97 214 62 192 160 231 73 238 20 27 8 130 117 107 150 105 126 197 131 65 37 59 147 > 28 1 -0.68 10 0.28 12 0.14 13 -0.29 14 -0.29 15 0.42 17 -0.29 18 0.28 2 -0.68 21 -0.29 22 0.14 24 0.06 25 0.28 26 0.66 3 -0.68 35 0.15 36 0.15 37 0.4 38 0.4 4 -0.56 40 0.15 49 0.15 5 -0.65 50 0.4 6 -0.57 60 0.5 8 0.14 9 0.28 > 12 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 16 19 20 hydrophobe 3 5 6 26 anion 4 21 22 23 24 hydrophobe 5 7 8 9 10 11 rings > 26 > 4 > 1 > 2 > 0 > 0 > 1 > 1 > 0435B6F000000001 > 54.4909 > 66.032 > 12522641 24 17623599818426582971 12539773 59 17406521759378435269 12788726 201 18197218040375144785 13402501 40 17979073009643690632 13615921 28 16691379987853006448 13947920 24 17900561261161010724 19319366 153 17331665852962004313 19930381 70 17753341051456134533 20510252 161 18190175681580021039 22182937 141 18046912571670042199 23557571 272 18341324479919603930 35225 105 17621082730470957220 469060 322 17751102243908275177 5283178 26 17548407563275714416 532947 4 17980471579685446877 539174 4 16106686654999958820 6287921 2 17403184084589941843 > 499.85 7.53 5.76 2.18 5.34 4.08 -0.03 -4.73 -2.61 -2.19 2.83 0.05 1.81 0.4 > 984.963 > 299.5 > 2 5 10 $$$$