213016 -OEChem-04051715243D 48 49 0 0 0 0 0 0 0999 V2000 7.2452 0.8402 -0.0034 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2759 0.3908 -1.8909 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6393 2.1148 -0.7283 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7758 -1.3089 -0.0996 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4436 2.4413 -1.3120 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1724 2.6208 1.7548 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3889 1.6121 -0.6062 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 -1.2336 0.5661 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7114 1.3415 1.5601 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1197 -1.5853 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8964 -0.4700 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7928 -1.5008 0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8143 -0.9260 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5884 -2.8334 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0174 -0.0254 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7246 -0.1483 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1227 -0.5485 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4342 -1.0574 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1332 -1.5867 1.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4218 0.8727 0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8244 -2.9390 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5916 -1.7966 -1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3682 -0.6833 1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4260 -1.4638 1.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0245 0.8103 -0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2411 -0.9658 -1.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 1.6911 -0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8137 3.2796 -2.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5327 3.0578 3.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5951 -2.4310 1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 -0.6931 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0005 -3.7318 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4628 0.3911 -1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7257 0.3367 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4169 -2.2058 1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1892 -3.9107 -1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5539 -1.8789 -1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3700 -0.6001 1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6997 -1.9775 2.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1656 -1.1686 -2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5126 -1.7106 -2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8762 0.0327 -2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1501 3.9974 -1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2584 2.6725 -3.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5942 3.8303 -2.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1224 2.3810 3.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1152 4.0556 3.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6217 3.1134 3.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 9 1 0 0 0 0 6 29 1 0 0 0 0 7 27 2 0 0 0 0 8 18 2 0 0 0 0 9 20 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 17 2 0 0 0 0 11 20 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 23 2 0 0 0 0 15 25 1 0 0 0 0 16 33 1 0 0 0 0 17 22 1 0 0 0 0 17 34 1 0 0 0 0 18 26 1 0 0 0 0 19 24 2 0 0 0 0 19 35 1 0 0 0 0 20 27 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 213016 > 1 > 1 173 14 45 122 206 160 176 102 58 61 83 179 59 119 65 222 28 181 214 231 194 99 82 203 216 184 134 174 147 221 140 104 178 87 139 164 137 161 204 111 242 224 25 50 169 198 156 15 117 24 81 228 133 217 197 94 210 163 29 190 196 241 150 107 93 188 213 218 79 26 55 63 53 109 112 211 209 67 199 191 235 16 157 116 183 153 6 151 23 202 195 8 60 110 18 64 113 246 74 236 208 42 52 98 90 44 41 185 56 35 105 19 48 85 187 115 182 247 127 73 193 189 180 170 233 230 200 143 100 54 118 78 12 91 141 77 30 106 238 47 168 124 142 239 4 248 126 121 89 130 69 159 103 128 10 11 166 22 97 158 40 135 76 38 9 36 20 75 88 229 148 136 72 165 43 84 243 207 223 95 172 155 215 232 227 226 225 120 167 5 86 154 21 31 71 237 7 149 146 245 2 186 175 192 201 39 92 66 129 152 96 57 32 244 205 108 171 13 101 131 3 46 220 144 162 51 62 49 37 177 234 34 125 219 138 70 33 145 17 80 240 68 27 114 212 123 132 > 37 1 -0.34 10 -0.14 11 0.09 12 0.42 13 0.09 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 0.3 19 -0.15 2 -0.34 20 0.36 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 1.16 26 0.06 27 0.72 28 0.28 29 0.28 3 -0.34 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.22 5 -0.43 6 -0.22 7 -0.57 8 -0.51 9 -0.51 > 9 > 5 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 10 11 14 17 21 22 rings 6 13 15 16 19 23 24 rings > 29 > 0 > 0 > 0 > 2 > 0 > 1 > 1 > 0003401800000001 > 78.6215 > 25.373 > 10595046 47 18187075166021606442 10670039 82 18272939314984685208 10937287 8 17410783458580479465 11101153 10 18263082278482039380 11578080 2 17487642761161131967 12107183 9 17465078471998710394 12166972 35 17313382396220931743 12236239 1 17967524688165919691 12596602 18 17821723965923356386 13782708 43 17132124528632702814 14747281 78 15479890488653847361 15183329 4 18334297557373624446 15419008 47 17275101777533475955 15968369 153 16988547031222233153 17686467 74 18195235853134144842 17980427 23 18187369834984447999 20511986 3 17676751124544359415 21033648 29 16845564306058308986 21033650 10 18200335250450996378 21065198 48 18040708148336085626 23516275 100 17974845387472770852 23557571 272 17988932162652720655 23559900 14 18268981154623672945 249057 25 18335696127347166890 3552219 110 18338808905126830545 376196 1 16523266430067751565 397830 11 12974179544380660566 469060 322 18115042839866572891 497634 4 18342741810357793405 504579 68 18040433287677875310 5219985 9 18268423702804007343 57527585 21 17344896439724888501 7237137 82 18412257346296789931 > 541.55 16.3 3.46 2.03 22.65 1.86 0.77 0.5 -1.92 -6 0.1 -0.7 1.77 -2.8 > 1145.269 > 306.5 > 2 5 10 $$$$