50897759 -OEChem-04242421223D 53 56 0 1 0 0 0 0 0999 V2000 1.8955 1.2179 1.2194 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8787 0.5523 2.0123 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7111 2.2681 1.8004 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5013 1.6406 -1.6699 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1406 -1.3245 -1.6026 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 1.7748 -0.2332 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.6875 1.1726 0.6287 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 -1.4138 0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0057 2.6490 -0.1475 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2269 3.7585 -1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1312 2.3444 -1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2190 3.1607 -2.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1438 1.7667 -0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9874 -0.0268 0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4836 -1.2087 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3608 0.2191 0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7821 0.2780 0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4034 -2.1654 -0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2609 -0.7275 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7849 -1.9183 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2166 -0.2377 1.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4290 -0.0867 -0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8969 -3.3555 -0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 -2.5756 -0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2976 -1.1184 1.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5102 -0.9671 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5272 -3.5696 -1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5434 0.1358 3.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9446 -1.4829 0.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -0.7600 -2.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1195 3.0873 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6882 4.6231 -0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 4.1066 -1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8762 2.9942 -0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6338 1.5553 -1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7069 2.5094 -2.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7644 3.9232 -2.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2496 1.3933 1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7591 1.1404 1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 -0.5401 0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4983 -2.6526 -0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1020 0.3028 -1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5675 -4.1224 -1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3734 -2.6862 -0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6488 -1.5304 2.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 -4.4837 -1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 -0.2322 3.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5496 1.2216 3.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0531 -0.2998 4.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7859 -2.1695 0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2647 -1.1527 -3.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6172 -1.0793 -3.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7580 0.3295 -2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 4 13 2 0 0 0 0 5 26 1 0 0 0 0 5 30 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 7 38 1 0 0 0 0 8 15 1 0 0 0 0 8 24 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 25 1 0 0 0 0 21 28 1 0 0 0 0 22 26 2 0 0 0 0 22 42 1 0 0 0 0 23 27 2 0 0 0 0 23 43 1 0 0 0 0 24 27 1 0 0 0 0 24 44 1 0 0 0 0 25 29 2 0 0 0 0 25 45 1 0 0 0 0 26 29 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 50897759 > 0.8 > 1 124 191 90 239 221 26 164 181 74 118 61 7 246 5 47 68 196 134 44 82 189 43 168 25 232 211 135 97 198 159 165 158 167 227 55 49 120 69 163 206 128 226 161 235 215 178 236 230 66 30 107 73 136 219 9 125 78 35 208 247 84 21 172 213 48 197 141 200 220 155 179 234 185 126 222 94 28 123 29 53 54 205 187 113 72 104 194 193 111 229 182 252 65 146 51 156 14 46 22 106 129 16 59 216 241 148 37 143 214 186 223 62 41 150 184 110 33 86 20 233 131 12 88 114 203 255 117 137 56 171 244 83 151 52 109 149 243 204 144 218 177 122 121 154 188 15 237 67 242 6 175 153 173 85 212 119 11 207 170 95 224 210 250 92 75 81 157 70 195 116 166 10 249 34 102 248 8 60 183 238 96 27 45 63 201 79 240 142 4 145 42 228 40 100 36 99 180 50 103 192 13 174 162 32 23 147 251 127 76 138 31 199 169 133 64 132 140 58 18 57 254 98 139 152 105 225 130 112 209 39 91 71 115 176 2 19 202 17 101 190 89 231 80 77 87 217 24 38 253 160 3 245 108 93 > 37 1 1.45 11 0.36 13 0.57 14 -0.01 15 0.31 16 -0.15 17 0.12 19 -0.15 2 -0.65 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 0.16 25 -0.15 26 0.08 27 -0.15 28 0.14 29 -0.15 3 -0.65 30 0.28 38 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.36 50 0.15 6 -0.85 7 -0.55 8 -0.62 9 0.42 > 7 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 acceptor 5 6 9 10 11 12 rings 6 14 15 16 18 19 20 rings 6 17 21 22 25 26 29 rings 6 8 15 18 23 24 27 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 0308A35F00000001 > 89.6259 > 50.801 > 10076449 9 18201730523087257254 10675989 125 16611371962594488775 11477941 20 17466268191246780062 11513181 2 17131563738388662854 11828532 37 16879651490424045275 12363563 72 18041007223566185337 12596602 18 16630519661233773898 13103583 49 17060347279388002627 13402501 40 18408605837889802314 13544653 18 18341056215860986024 13583140 156 17203318971144972585 13782708 43 18196375823976867190 14747281 78 17240749667712766661 14863182 85 18267024036632148976 17138139 8 17052442057642315959 17357779 13 18334010566867166715 17492 54 17969239961366005116 17921350 177 17823125890487811251 1813 80 18190203229135942721 19315092 285 17488724792509175567 20600515 1 17241061919602239325 20645477 70 18042404814936607909 20775530 9 18196381312079804162 21304303 282 16590832608719791132 21315764 371 17700688729810731689 23559900 14 17677045858333181853 25222932 49 16412080923743002407 3737641 26 17986404295416275502 392239 28 17561072618872766002 4280585 95 17967246477780546352 437795 70 18118101621012092661 44802255 64 15075711444586576292 46194498 28 17823420572995021375 463206 1 18200869707849825711 469060 322 18339623591018057286 6287921 2 18342751735710813715 6669772 16 17684395097480937100 6913067 236 18339629067291218234 > 582.82 10.17 4.12 2.34 5.13 1.06 -0.44 -7.18 0.15 -3.37 2.43 2.86 0.46 0.58 > 1258.328 > 321.3 > 2 5 10 $$$$