11232 -OEChem-10091912163D 47 49 0 0 0 0 0 0 0999 V2000 -0.0058 -0.0044 -0.1092 P 0 0 0 0 0 0 0 0 0 0 0 0 1.4588 -0.0785 0.5822 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8036 -1.2284 0.5834 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6667 1.2984 0.5834 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 -0.0043 -1.6124 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3559 -1.0881 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 -1.4936 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2305 2.5843 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9616 -3.2057 -0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2601 -0.9450 -0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3074 4.1501 -0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0420 -2.1709 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9026 -0.6747 -0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8626 2.8394 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5893 -1.0402 1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7110 -2.5799 1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8832 3.6260 1.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1949 -3.1577 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8429 -2.0329 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6569 5.1987 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5088 -2.0750 0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0684 -2.8502 0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4384 4.9368 0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6258 -4.3636 -1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0885 -0.0708 -1.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4788 4.4303 -1.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0934 -2.2419 -0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4840 0.1788 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3922 2.0502 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8392 -0.1991 1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1113 -3.2192 1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7367 3.4263 1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9212 -3.9562 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8989 -2.2558 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9919 6.2247 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4692 -2.0373 1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5220 -3.6975 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9454 5.7532 1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5770 -4.6546 -1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8002 -4.1032 -2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2331 -5.2417 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9518 -0.3546 -2.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1533 -0.1497 -1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8088 0.9813 -1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9429 5.3918 -1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2499 3.6619 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1647 4.4541 -2.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 12 1 0 0 0 0 6 15 2 0 0 0 0 7 13 1 0 0 0 0 7 16 2 0 0 0 0 8 14 1 0 0 0 0 8 17 2 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 9 24 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 10 25 1 0 0 0 0 11 14 2 0 0 0 0 11 20 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 21 1 0 0 0 0 15 30 1 0 0 0 0 16 22 1 0 0 0 0 16 31 1 0 0 0 0 17 23 1 0 0 0 0 17 32 1 0 0 0 0 18 21 2 0 0 0 0 18 33 1 0 0 0 0 19 22 2 0 0 0 0 19 34 1 0 0 0 0 20 23 2 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 11232 > 0.8 > 1 243 222 145 75 168 24 228 54 82 188 5 218 109 146 4 122 220 74 156 6 185 248 235 239 159 25 2 141 229 87 113 234 96 3 137 164 163 219 120 131 80 202 134 105 221 59 143 227 116 251 68 50 166 150 217 34 179 111 201 133 64 158 223 81 123 10 224 212 117 215 61 246 249 78 40 149 128 152 178 211 225 52 147 148 167 89 250 126 29 27 161 118 63 155 171 16 98 139 42 151 38 157 94 174 7 192 84 138 45 240 160 70 213 48 86 209 55 136 46 119 216 130 173 190 97 242 57 9 76 165 49 91 39 183 43 203 41 95 253 247 233 37 231 237 232 177 79 36 180 172 66 115 92 8 28 106 204 199 99 252 65 15 58 208 30 238 35 194 56 13 69 100 210 14 181 32 90 244 196 11 129 170 88 31 142 127 18 193 144 107 176 230 12 17 135 169 62 47 207 241 44 175 77 132 182 226 214 200 112 103 205 236 245 71 206 20 53 73 191 85 110 93 197 51 140 121 198 19 101 102 22 108 124 125 72 114 33 189 104 21 23 67 60 195 153 187 154 26 184 83 186 162 > 38 1 1.51 10 -0.14 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.35 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.14 25 0.14 26 0.14 27 0.15 28 0.15 29 0.15 3 -0.35 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.35 5 -0.7 6 0.08 7 0.08 8 0.08 9 -0.14 > 6 > 4 1 5 acceptor 6 6 9 12 15 18 21 rings 6 7 10 13 16 19 22 rings 6 8 11 14 17 20 23 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00002BE000000001 > 69.1291 > 20.297 > 10815517 723 17911244923389444833 1100329 8 18337391518327077737 11014199 57 18338242540241859134 11833330 49 18265328408959616169 12160290 23 17548660051317073576 12553582 1 18339100210329496818 12788726 201 18120643639617404787 13004483 165 18267851818210594210 13540713 4 17484507955470594618 13690498 29 17841446830063183110 13757389 114 17474136214607568636 138480 1 18338799017141469521 140371 6 18410573998041628171 14068700 686 18271519781334073370 14178342 30 17975404716894601778 14508225 48 18339072675356861612 14866123 147 17618784652685552411 14955137 171 18194114347158174600 15081414 286 18410860983599029859 15230672 131 17325769675041462884 15664445 248 18198086809501950110 15927050 60 17330556961357606476 19591789 44 16969989160477688043 20642791 13 18196362616192360994 21120745 212 18267604424390071852 21796203 349 18047785798783594506 21857420 4 18337660919548937077 23558518 356 17907013972095642870 23559900 14 18337943614681305763 255183 313 17694793917335979833 3298306 158 17832428965918660028 3729539 64 17904788891758991596 38695281 34 17834395996605233576 5265222 85 16824494102974984390 5385378 56 18049167958235321305 59025328 239 17628031747327757391 59755656 520 17402046695761224404 6004065 56 18268127899209801031 613672 6 18339069415593533819 6442390 28 17112981764646303252 6679774 75 17612010974464494416 7399639 24 17469890347468029483 77188 2 18410855468718096553 7808743 9 17832153723788691926 81228 2 18266458698291354424 9925002 15 18119547439736578532 9981440 41 17473254857269443643 > 515.44 8.31 8.25 1.28 5.87 11.39 0.27 -11.49 0.58 -5.86 0.58 0 0 0.01 > 1092.594 > 288 > 2 5 10 $$$$