11354259 -OEChem-06181317523D 86 90 0 1 0 0 0 0 0999 V2000 5.2039 -0.2665 -1.5915 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1094 -3.7194 0.8493 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5179 0.8875 -2.1398 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0238 -1.1071 -2.4427 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0067 1.4604 0.4828 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9740 3.5999 1.3175 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7617 5.9794 -0.2452 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4742 4.3201 -1.7663 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.2121 -0.2260 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4003 1.2868 0.9530 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0780 2.6317 0.3955 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6104 1.0853 1.8715 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0814 -2.9040 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2451 -1.7874 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7238 -1.8560 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 -2.9838 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 -1.0117 -0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4744 -3.3164 0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1873 -3.8226 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4830 -2.3250 2.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9994 -1.3231 -0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4128 -2.4693 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1733 0.1903 -1.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8634 -0.0414 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8855 -4.5417 1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8690 -2.7985 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1992 -0.4032 1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1939 -0.1345 -1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1590 -0.6820 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5423 -0.5171 -1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3759 1.3432 0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5161 -0.4916 2.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3576 0.0858 -2.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4512 -1.0438 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0660 -0.6730 -2.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6323 0.9140 0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8183 -0.8558 2.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8857 -0.0714 -3.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7768 -1.1285 1.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2270 -0.4461 -3.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2781 3.2851 0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8305 3.7408 0.5742 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4856 2.3725 1.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9544 1.9956 2.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4014 2.6563 0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6797 4.6738 -0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1415 -0.8153 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 -2.0193 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3895 -4.6325 0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1173 -3.2723 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8840 -4.3032 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6463 -3.1267 2.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3137 -1.6937 2.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3955 -1.7261 1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4747 1.1158 -1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4531 0.1405 -2.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0785 0.2395 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1299 -0.8203 0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3601 -5.2622 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0324 -5.0541 1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5674 -4.2904 2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0554 -3.7930 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3778 -2.1099 0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3719 -2.8377 -0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4649 1.4741 1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9572 2.1341 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0934 -0.1120 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7782 -0.2888 3.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3190 0.3667 -2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2017 -1.2596 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0990 -0.9642 -2.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0951 -0.9319 3.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2524 0.0953 -4.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7843 -1.4108 2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6158 -0.5630 -4.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 4.1800 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6408 2.8125 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4974 4.2864 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1382 2.8786 2.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8893 1.4594 1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0568 1.3530 3.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5479 2.9044 2.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2588 1.8021 -0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5510 0.7366 1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4344 1.5598 2.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6477 6.5821 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 1 21 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 5 31 1 0 0 0 0 5 45 1 0 0 0 0 6 45 2 0 0 0 0 7 46 1 0 0 0 0 7 86 1 0 0 0 0 8 46 2 0 0 0 0 9 36 1 0 0 0 0 9 67 1 0 0 0 0 10 36 2 0 0 0 0 10 44 1 0 0 0 0 11 42 1 0 0 0 0 11 45 1 0 0 0 0 11 83 1 0 0 0 0 12 36 1 0 0 0 0 12 84 1 0 0 0 0 12 85 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 21 2 0 0 0 0 17 23 1 0 0 0 0 18 22 2 0 0 0 0 18 25 1 0 0 0 0 19 49 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 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 22 26 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 24 31 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 29 1 0 0 0 0 27 32 2 0 0 0 0 28 30 1 0 0 0 0 28 33 2 0 0 0 0 29 30 1 0 0 0 0 29 34 2 0 0 0 0 30 35 2 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 37 1 0 0 0 0 32 68 1 0 0 0 0 33 38 1 0 0 0 0 33 69 1 0 0 0 0 34 39 1 0 0 0 0 34 70 1 0 0 0 0 35 40 1 0 0 0 0 35 71 1 0 0 0 0 37 39 2 0 0 0 0 37 72 1 0 0 0 0 38 40 2 0 0 0 0 38 73 1 0 0 0 0 39 74 1 0 0 0 0 40 75 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 42 46 1 0 0 0 0 42 78 1 0 0 0 0 43 44 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 44 81 1 0 0 0 0 44 82 1 0 0 0 0 M END > 11354259 > 1.6 > 1 55 96 140 5 200 170 38 138 208 214 15 195 143 130 112 230 231 77 190 102 172 204 82 220 215 22 219 71 90 225 110 25 10 166 74 173 62 87 222 228 199 6 91 198 192 142 235 84 107 128 156 212 98 242 141 12 223 169 144 184 147 86 224 17 101 153 221 216 97 94 206 150 3 41 81 157 80 99 175 211 136 58 205 92 34 188 213 124 189 29 46 135 232 183 44 66 4 120 56 179 164 182 78 108 52 139 209 181 194 60 155 226 171 113 39 197 24 161 227 68 50 76 151 109 105 100 158 43 2 202 103 193 137 122 134 95 236 64 238 133 8 154 123 127 83 237 186 47 165 234 23 201 180 178 118 129 162 11 152 119 93 210 160 145 65 116 126 149 79 239 229 89 53 19 13 187 48 40 240 159 104 191 33 174 70 217 59 36 218 51 125 28 176 21 117 67 148 49 167 132 146 163 30 18 131 185 54 111 14 72 42 121 27 20 45 32 114 196 168 207 61 31 63 16 85 57 37 233 75 88 106 73 241 177 9 69 115 203 7 35 26 > 53 1 1.45 10 -0.7 11 -0.73 12 -0.85 13 0.28 14 0.14 15 -0.14 16 0.08 17 -0.14 18 -0.14 2 -0.36 21 -0.01 22 -0.14 23 0.14 24 0.29 25 0.14 26 0.14 27 -0.14 28 -0.14 3 -0.65 31 0.28 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.74 37 -0.15 38 -0.15 39 -0.15 4 -0.65 40 -0.15 42 0.36 44 0.25 45 0.78 46 0.66 5 -0.43 6 -0.57 67 0.42 68 0.15 69 0.15 7 -0.65 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 8 -0.57 83 0.37 84 0.4 85 0.4 86 0.5 9 -0.79 > 13.8 > 16 1 11 donor 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 13 19 20 hydrophobe 3 7 8 46 anion 5 2 13 14 15 16 rings 5 24 27 28 29 30 rings 6 15 16 17 18 21 22 rings 6 27 29 32 34 37 39 rings 6 28 30 33 35 38 40 rings > 46 > 1 > 0 > 0 > 0 > 0 > 1 > 6 > 00AD409300000001 > 125.964 > 81.583 > 12106331 60 18120654621959946322 13751561 76 18333732433249017091 14040221 97 17606139500303399052 14394314 77 18266471922913091673 15328829 1 17560801070182238223 20764821 26 18122637307490460144 3388396 114 18337107874301608012 44426701 206 17631750334032826838 50677037 204 18272079509133399854 6086070 43 18271524299513425466 86090 222 18337106860272517176 > 889.5 18.14 5.95 2.85 15.07 5.19 1.59 -7.76 -1.28 -7.04 -1.58 3.75 0.07 1.04 > 1910.276 > 495.9 > 2 5 10 $$$$