60218002 -OEChem-04162407063D 47 48 0 0 0 0 0 0 0999 V2000 3.9843 1.0515 -0.6667 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9130 -2.7288 0.9202 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6187 1.2347 -1.5882 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2584 2.4689 2.1572 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1586 3.9208 0.5137 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6530 -0.3354 0.1763 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9694 2.7724 0.9768 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4342 -2.1380 0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9710 -0.7459 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4506 -0.6122 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9212 -3.2111 -0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9557 -2.2379 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 0.9398 -0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4053 1.7754 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5787 0.6838 -0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6034 -0.0237 -1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 1.6473 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2148 -0.1517 -1.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 0.5503 -0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0962 -0.4853 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 -1.1018 1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 -1.6948 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9022 0.5832 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0652 -1.8358 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2899 0.4419 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8715 -0.7674 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0072 -2.3328 1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4093 -0.5367 -1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3736 0.0058 0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0347 -1.3354 -0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0092 -0.7948 0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3448 -4.1898 -0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8341 -3.3203 -0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1972 -2.9861 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3370 -1.4877 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2558 -3.2242 0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4408 -2.0743 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1946 -0.6795 -2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6071 2.2966 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 -0.9041 -2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5766 -2.0585 0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4185 -1.2626 2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9358 -0.5760 1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5138 1.5689 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5178 -2.7773 0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9191 1.2790 -0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9521 -0.8760 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 22 1 0 0 0 0 3 19 2 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M CHG 2 4 -1 7 1 M END > 60218002 > 1 > 1 9 108 95 119 26 106 164 184 99 199 187 170 148 74 122 194 14 41 87 60 185 83 155 97 189 7 114 156 85 128 198 125 139 54 111 50 195 62 181 131 130 206 121 153 134 118 160 191 77 115 69 70 140 102 13 96 142 135 159 10 46 172 91 116 161 89 145 168 149 84 27 158 45 126 205 202 163 33 43 47 175 104 42 40 105 86 112 200 203 190 192 24 174 120 18 79 144 25 151 63 103 177 35 82 152 183 8 21 101 157 72 169 23 146 162 12 117 53 76 136 138 188 193 32 81 98 73 204 68 80 51 196 49 88 180 109 182 137 20 75 90 150 55 110 178 167 124 133 29 166 132 52 78 16 186 123 179 2 127 92 147 3 113 141 129 31 17 34 197 58 154 56 4 100 143 48 67 71 107 173 59 66 93 38 165 176 201 65 64 61 30 44 171 5 37 11 36 22 39 94 6 19 15 57 28 > 29 1 -0.33 10 0.23 13 0.1 14 0.13 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 0.54 2 -0.19 20 0.12 21 0.3 22 0.19 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 38 0.15 39 0.15 4 -0.52 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.52 6 -0.48 7 0.91 > 8 > 8 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 3 8 11 12 hydrophobe 4 1 8 9 10 hydrophobe 6 13 14 15 16 17 18 rings 6 20 22 23 24 25 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0396DA9200000001 > 92.334 > 40.699 > 10319926 262 18408876352621527193 10674148 151 16950281771991752644 11456790 92 18271538528755090305 11524674 6 17988924474788433727 117089 54 17911247114203405734 11796584 16 18113618992923836138 12236239 1 16009024042881936093 12403259 118 16988578896217214577 12516196 113 18413106135362327858 12616971 3 17131836521047488877 12895836 83 8574414414808118214 13533116 47 18410857706506970544 13673619 4 18187083940486421716 13685833 64 18408603639578378310 13782708 43 18334013908320399647 14251764 30 18336261263380847658 14420673 8 18261114071591592195 14955137 171 18343582924079091342 15183329 4 16515685528952690962 15475509 35 18409726283820948026 15475509 8 16950285087521597077 15510800 12 18269840809899026030 15927050 60 17910393124237465662 1979834 28 17131841936953666390 20832881 197 18409451388132566216 21130935 74 18411422847131401507 21344244 78 16630252471371063536 21641784 216 12973873797795239798 23522609 53 18045537215684213964 23559900 14 18114183098381715869 23569943 247 18334294241348143115 3004659 81 17749108889962892442 34797466 226 16950567722556482028 437815 12 18410295787577964810 465052 167 18341617031532088060 5104073 3 17416687049857802751 559249 180 18259987063825721775 5718773 13 18337390543337950535 59755656 215 17821725014243399339 6138700 20 18114183012472112627 636775 8 18339086965958819782 7495541 125 18411422855473422844 8863177 126 18336828692589701494 > 504.07 18.88 3.27 1.24 6.34 0.76 0.06 -17.92 2.35 4.1 1.23 0.36 0.46 1.35 > 1042.859 > 293.4 > 2 5 10 $$$$