43008 -OEChem-03112018213D 44 46 0 1 0 0 0 0 0999 V2000 -0.0121 -1.9815 -0.2722 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0791 1.7927 0.1633 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1651 0.1012 0.2646 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.4737 -0.0482 0.9249 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1764 -1.7978 -0.2209 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 0.4442 -0.2607 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0971 -0.8339 -0.3004 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7226 0.2569 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5628 1.7738 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9281 2.2880 -0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8004 1.0494 -0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8632 -0.3125 1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6423 -1.2584 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1224 -1.3636 0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3546 -0.9174 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 -0.5117 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9835 -1.7410 -0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0826 0.8626 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7097 -1.5460 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0372 -1.0942 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3999 1.3422 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3790 0.3355 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4702 3.1597 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4369 -0.1983 -0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2899 2.2448 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7899 2.0323 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8693 2.8319 -1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3280 2.9735 0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8346 1.2828 -0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7834 0.6878 -1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0039 -1.3948 1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1251 0.1363 2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3638 -1.6160 -0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1725 -1.9398 0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0904 0.7937 1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5119 -1.1255 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0453 -1.8012 -0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6491 -1.9928 -1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4570 -2.5981 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7124 2.3755 -0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0785 -1.0701 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0951 3.4241 0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9318 3.4311 -0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5551 3.7557 0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 18 1 0 0 0 0 2 23 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 4 35 1 0 0 0 0 5 7 1 0 0 0 0 5 20 2 0 0 0 0 6 7 1 0 0 0 0 6 22 2 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 17 2 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 43008 > 0.8 > 230 118 123 196 110 157 227 9 105 52 198 220 68 202 2 102 122 211 138 5 97 140 194 58 141 168 210 39 187 222 124 100 115 177 171 192 139 129 156 77 94 150 90 49 189 59 146 136 98 155 147 108 190 208 148 152 4 176 41 23 43 125 224 3 20 142 170 216 145 1 217 13 213 11 66 95 54 17 133 229 127 181 73 60 200 179 137 206 111 10 7 84 193 184 121 218 8 96 144 175 80 109 113 169 182 162 172 119 6 47 214 70 143 79 163 120 18 219 104 31 207 130 188 57 91 14 126 89 69 40 221 185 21 81 55 199 61 26 42 24 32 35 159 99 112 107 101 205 63 22 225 82 78 74 92 16 71 45 158 25 153 46 203 36 134 51 226 116 151 106 67 15 85 161 72 180 44 195 173 174 86 117 65 93 75 76 164 165 215 27 64 178 212 28 135 62 53 223 183 209 197 87 38 128 166 154 19 114 228 33 201 48 56 34 12 204 103 88 132 160 167 149 29 191 30 83 186 50 131 37 > 28 1 -0.57 11 0.27 12 0.3 13 0.41 14 -0.29 15 0.54 16 0.09 17 -0.3 18 0.08 19 -0.15 2 -0.36 20 0.29 21 -0.15 22 0.29 23 0.28 3 -0.81 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.27 5 -0.71 6 -0.71 7 0.57 8 0.27 > 8 > 10 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 3 cation 1 4 donor 1 5 acceptor 1 6 acceptor 5 3 8 9 10 11 rings 5 5 6 7 20 22 rings 6 16 18 19 20 21 22 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 7 > 0000A800000000E6 > 60.9612 > 50.928 > 10366900 7 17385722500148199449 10595046 47 18335702719414888947 11089746 13 13334736860047884639 11524674 6 16415479376925073791 11578080 2 13048241513856564980 12166972 35 18334581256252013420 12236239 1 17846785100084388467 12403259 226 18410007758513166033 12403259 415 18273207612379584353 12616971 3 14907892799632966289 13402501 40 18335139769482911069 13668630 136 17775011176078721646 13862211 1 18410575055210536546 14170010 4 18340485672590229088 14251764 18 18040151821432900050 15142383 8 13829860088746074347 15183329 4 18187363194827727818 15196674 1 18409449163371453856 17349148 13 17703798011176007562 17844677 252 18411706482386861113 18681886 176 18341887519544703098 19489759 90 17603587422093549899 19784866 170 9727636098478228377 200 152 18131351895065952801 20028762 73 18202281428855648351 21150785 3 18341621447032755438 21267235 1 18412833485894486006 21279426 13 18191587454499152956 21709351 56 18410006633421093245 221357 26 18408884053334202345 22393880 68 18261664888135483253 23402539 116 18342173324101720332 23522609 53 18125473949281712729 23559900 14 18409158940195246849 34797466 226 16343427297572158680 350125 39 18412546535303776521 351380 180 18334577940510432329 4214541 1 18409730630137882161 4325135 7 18343021108171258959 5104073 3 18412542076642511921 59755656 215 18260265256967604243 7495541 125 17703788171548415875 9709674 26 18261958556577127529 9996256 80 18411982464253322503 > 436.69 15.42 2.55 0.76 7.32 1.37 -0.07 -6.67 2.97 0.58 0.22 0.42 -0.02 0.33 > 927.065 > 245.2 > 2 5 10 $$$$