70535386 -OEChem-03292406383D 61 65 0 1 0 0 0 0 0999 V2000 -2.4020 1.9926 2.1061 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1634 3.0192 -2.1718 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0760 1.4222 -1.1115 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5686 -0.2835 -1.2308 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6598 -1.1900 -0.4311 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6842 1.5232 1.1971 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5159 -1.2793 -1.7928 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6518 1.5043 -0.4291 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.7042 -0.7879 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6259 1.3038 0.5987 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0954 1.5011 1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0226 1.7321 -0.0192 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7250 2.2487 -0.2084 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9068 2.3558 -1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1380 2.4106 2.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3376 0.0429 1.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8855 0.8316 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6222 1.3812 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 0.8477 -0.8511 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5078 -2.5903 -0.5505 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1909 -3.3204 0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7170 -0.6508 -1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3852 -4.6041 0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0838 -3.0206 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1014 1.2591 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0177 -4.1684 0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0633 -2.4646 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1936 -4.7808 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7066 2.4655 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6990 0.4300 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2906 -3.0684 -0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3552 -4.2181 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9095 2.8429 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9018 0.8073 1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5070 2.0137 0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3042 0.2609 0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2571 2.7744 -0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5189 3.2145 0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1434 2.3013 3.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1440 2.1639 1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9600 3.4674 1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2708 -0.0821 3.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6193 -0.6454 1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3409 -0.2861 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5507 1.5423 -1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7352 1.3107 -1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6573 0.8463 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8533 -2.9761 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1676 -2.6914 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2469 -3.5264 0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 -4.9055 1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -5.4203 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0170 -1.5834 -1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2449 -5.6756 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 3.1212 -1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2413 -0.5077 1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2048 -2.6526 -1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3190 -4.6773 0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3804 3.7826 -0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3654 0.1635 2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4431 2.3078 1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 14 2 0 0 0 0 3 17 1 0 0 0 0 3 47 1 0 0 0 0 4 17 2 0 0 0 0 5 20 1 0 0 0 0 5 22 1 0 0 0 0 6 18 2 0 0 0 0 7 22 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 45 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 19 25 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 28 2 0 0 0 0 27 31 1 0 0 0 0 27 53 1 0 0 0 0 28 32 1 0 0 0 0 28 54 1 0 0 0 0 29 33 1 0 0 0 0 29 55 1 0 0 0 0 30 34 2 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 33 35 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > 70535386 > 1.2 > 1 196 182 83 121 90 103 153 195 235 16 107 186 74 185 145 76 89 148 222 15 37 210 87 2 205 43 21 39 125 94 47 58 155 253 218 189 202 88 134 149 223 212 168 201 45 95 106 104 115 79 50 119 113 55 171 208 179 139 204 71 27 4 150 38 236 33 169 225 81 78 178 157 23 41 240 159 20 243 80 128 133 68 99 249 108 188 62 54 241 36 63 238 5 46 67 136 26 166 109 127 245 75 217 84 53 19 59 215 144 25 209 17 132 220 102 56 206 9 162 187 51 233 100 85 184 250 117 86 126 156 230 158 35 110 237 124 44 183 52 141 29 193 129 203 163 31 28 49 242 120 123 112 91 69 72 34 142 42 82 239 130 221 190 7 10 140 12 192 137 248 131 118 227 164 200 116 207 181 244 198 48 146 154 11 199 98 3 57 105 14 143 165 228 114 40 18 70 73 151 177 161 152 214 111 65 197 252 229 13 60 147 6 174 138 234 66 22 97 194 231 173 30 247 167 101 61 160 180 172 64 219 8 226 96 213 92 24 93 122 176 170 191 77 251 32 175 224 135 211 216 232 246 > 43 1 -0.45 10 0.44 11 0.23 12 0.36 13 0.28 14 0.58 17 0.66 18 0.57 19 0.27 2 -0.57 20 0.42 22 0.66 23 0.14 24 -0.14 25 -0.14 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.57 45 0.37 47 0.5 5 -0.43 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 7 -0.57 8 -0.59 9 -0.65 > 9.4 > 14 1 19 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 11 15 16 hydrophobe 3 3 4 17 anion 4 8 10 13 14 rings 5 20 21 23 24 26 rings 6 24 26 27 28 31 32 rings 6 25 29 30 33 34 35 rings 7 1 8 10 11 12 13 14 rings > 35 > 3 > 2 > 0 > 0 > 0 > 1 > 4 > 043448DA00000001 > 95.9625 > 74.92 > 10032420 55 17846486024722680673 10074138 170 18121198026017461120 10190206 1 17106805228445908420 11135609 187 18411413987273324105 11136131 41 18187916240793196218 11227688 84 17258495544076508599 11456790 92 17686065298514606627 12107183 9 18263065696705274506 12156800 1 17981572126189800227 12293681 4 17832993020016734722 12522641 33 18335691729701627549 12597179 24 18272373092329462126 12788726 201 17978800339418066778 1361 2 18335981996017580677 140371 6 17832997422389413766 14068700 675 17840299257624042911 14725015 67 17905881836076108715 15200665 1 18267856370875473257 15351339 4 18266721628333335019 16112460 7 18342459214521004818 16120349 306 18341055125313813363 17138139 8 17843657054566153255 20511986 3 17845644842761907829 20587220 17 17554649156438072841 20642791 13 18199474444225421262 20764821 26 18409452474717457507 21796203 349 17546761177677946354 24893992 56 17903348557708702895 3052486 1 18263089975601218310 469060 322 18117006670322995139 5171179 24 17197400536164851344 563151 248 18187353330305948314 653340 110 18269280230181398122 66674814 147 18119225489251347175 7399639 24 18261963929259883565 9961470 85 18410005520988224754 > 678.96 12.48 6.35 1.71 7.85 9.56 -0.29 -13.27 -2.64 -1.59 -0.83 -1.43 -1.01 -0.2 > 1465.473 > 375.1 > 2 5 10 $$$$