9864510 -OEChem-04252420453D 46 48 0 1 0 0 0 0 0999 V2000 -2.5194 -2.6195 0.0244 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9619 -3.2085 -1.1793 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8939 -2.8936 0.3998 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2309 -0.9253 0.0021 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.6939 2.8348 0.4289 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4968 0.4763 1.4898 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5264 -0.1427 1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1408 -0.4588 -0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4843 -3.1368 1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1347 -0.3805 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9348 1.2697 0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1865 0.0695 -1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3908 -0.0987 -2.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5687 -4.6302 1.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9497 0.4355 -2.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3389 0.3514 -2.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5238 0.1552 -0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9852 2.2706 0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2602 1.5863 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -0.0183 -1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7076 0.4118 0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3927 3.5679 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9185 0.0648 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9969 0.4950 1.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7463 3.7956 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1023 0.3216 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4230 0.4069 1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6675 -0.1454 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3437 -0.6217 1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4534 -2.8617 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8105 -2.6123 2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 -0.6980 0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3925 -0.1593 -2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9248 -4.9275 2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5925 -4.9387 1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2498 -5.1828 0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7307 0.8206 -3.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5255 0.6432 -3.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9314 2.0702 0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0422 0.8359 0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5350 -0.2503 -2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8786 0.5858 1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6737 4.3757 0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7706 -0.0794 -1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1246 0.7026 2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1157 4.7901 0.1196 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 4 1 0 0 0 0 1 9 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 19 1 0 0 0 0 5 25 2 0 0 0 0 6 27 3 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 2 0 0 0 0 10 32 1 0 0 0 0 11 18 1 0 0 0 0 11 19 2 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 21 24 2 0 0 0 0 21 42 1 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 23 26 2 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 46 1 0 0 0 0 26 27 1 0 0 0 0 M END > 9864510 > 0.8 > 2 48 98 35 176 206 36 157 99 50 212 161 126 196 119 103 166 156 81 117 138 187 78 113 190 210 114 89 180 208 90 123 61 177 199 194 94 79 141 105 201 67 164 145 193 171 52 155 173 62 75 100 191 18 214 97 80 149 172 42 189 144 29 41 76 116 188 182 213 202 167 47 168 64 151 204 109 200 108 49 83 10 203 101 127 163 181 142 69 136 131 146 132 20 133 185 91 51 53 38 162 68 178 9 205 129 147 46 54 143 86 73 128 137 56 170 165 88 39 55 72 12 148 134 107 174 4 186 13 209 24 84 43 59 95 154 15 140 45 183 175 57 104 40 112 77 33 135 118 11 27 32 160 26 120 121 198 169 21 195 211 197 6 192 17 124 31 102 28 158 125 30 70 115 207 106 23 92 179 58 5 111 25 110 60 130 153 3 1 44 93 63 74 8 152 150 159 184 7 19 37 16 87 22 122 14 71 139 34 65 82 96 66 85 > 36 1 1.33 10 -0.15 11 -0.14 13 -0.15 15 -0.15 16 -0.15 18 -0.15 19 0.16 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 0.07 27 0.48 3 -0.65 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.69 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.62 6 -0.56 7 0.5 8 0.2 9 0.11 > 6 > 7 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 6 17 20 21 23 24 26 rings 6 5 11 18 19 22 25 rings 6 8 10 12 13 15 16 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0096853E00000002 > 79.0502 > 35.542 > 107951 10 18343017744705113289 11552529 35 18189893296133540946 11582403 64 17844241827032088573 11725454 13 17774721935732509557 12035758 1 18129121021113656073 12128747 34 18057056713620162990 12160290 23 17982491254018548819 12633257 1 18259704493315852740 12788726 201 17973189462656561147 12930653 34 18343588434126850702 13004483 165 18123478438734759039 13009979 54 17825963781591683418 13103583 49 16009617675660233257 13583140 156 17846779620212624654 14068700 675 18118117206847093655 14178342 30 18408328795651611566 14844126 61 18339641260450443507 14856354 85 18338523044877786054 14950920 106 18262508317002565376 15513586 35 17699846525564133864 17780758 139 18334851758072085906 17980427 26 17836353857547160557 20600515 1 17842301416943432787 20642791 105 18187372064911022935 21033648 29 18267880384159652513 21304303 282 18338508643952585237 2132832 1 18189340250179382829 21756936 100 18271795796874328008 23522609 53 17750255681171432044 23559900 14 18056223305185790670 2838139 119 17416681345856806312 312425 54 18335410254724878330 376196 1 17485936224425414205 469060 322 17345747637406444399 4938544 92 18413102871166135912 59755656 520 18336260137930448576 6009941 240 18343584011164565034 6086070 43 15482086334012998954 7226269 152 18337670923334968271 81228 2 17911278119381449555 9981440 41 18060420188008014551 > 532.82 11.64 4.37 2.11 22.61 2.94 1.44 -5.64 -6.3 -9.39 -2.35 0.75 0.24 -0.11 > 1135.512 > 296.1 > 2 5 10 $$$$