71067508 -OEChem-05082416413D 56 59 0 1 0 0 0 0 0999 V2000 2.8222 -1.0818 -1.0435 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -0.8016 1.3266 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5441 -1.7847 1.5752 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0408 -3.5203 -2.1851 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3199 1.1317 -0.1605 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9606 -0.8390 -0.4746 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2182 -0.0736 -0.3331 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5533 3.2208 -0.0285 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 1.4532 -0.2878 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4264 3.8242 -0.0950 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -0.0116 -0.2096 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5985 -0.6093 1.1733 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8909 -1.9502 1.1495 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9442 -2.3208 -0.3265 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4046 -0.7048 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9559 -0.4795 0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0275 -1.9408 -1.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8712 -1.7301 1.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9434 -3.1863 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5237 -2.9337 1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8672 -3.2811 -0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9586 1.0391 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6288 2.4613 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5024 2.3450 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0967 0.2347 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8755 2.5334 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5669 4.9878 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8645 4.0179 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2028 0.4087 -0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2623 0.0348 1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3634 -2.7165 1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9348 -2.7183 -0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6707 0.1543 -1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0102 -0.1838 0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4429 0.3461 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5436 -2.1460 -2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0840 -1.7343 -1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3612 -1.5378 2.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8211 -1.9577 1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9011 -3.5133 -0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4874 -4.0087 -0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6043 -2.7637 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3878 -3.8239 1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 -2.8598 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9319 -4.2337 -0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5413 -1.7611 -0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6489 2.8135 0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4213 0.0758 1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5648 -1.5002 2.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3430 -4.1400 -2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1532 5.9127 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0888 5.0937 -0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 4.9540 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1436 5.0737 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3514 3.4882 0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2715 3.6429 -1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 48 1 0 0 0 0 3 13 1 0 0 0 0 3 49 1 0 0 0 0 4 21 1 0 0 0 0 4 50 1 0 0 0 0 5 11 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 15 1 0 0 0 0 6 25 1 0 0 0 0 6 46 1 0 0 0 0 7 22 1 0 0 0 0 7 25 2 0 0 0 0 8 23 2 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 2 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 31 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 17 1 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > 71067508 > 0.8 > 1 187 113 110 199 212 35 46 220 99 144 25 211 202 116 64 107 216 118 155 173 178 38 185 136 89 16 79 27 206 24 209 174 170 6 205 126 121 154 50 54 87 117 101 73 196 176 96 93 43 165 140 177 115 190 139 72 106 164 120 85 198 33 125 147 15 111 98 21 184 13 169 138 76 186 207 150 102 97 175 180 44 29 70 95 208 103 151 145 160 135 183 201 5 49 56 166 141 123 153 217 204 4 90 159 114 100 84 213 23 36 200 157 60 156 31 129 105 193 133 57 179 61 203 20 195 158 131 197 215 62 45 119 53 92 74 17 171 161 82 109 210 194 218 167 149 219 22 191 162 51 58 88 3 37 41 137 12 168 86 42 143 134 127 75 128 214 59 94 78 132 122 188 142 26 18 130 83 11 8 68 48 77 146 52 67 152 40 47 34 192 172 32 91 55 14 28 65 181 112 148 2 10 81 124 39 104 163 182 9 63 66 80 69 108 71 189 7 30 19 > 28 1 -0.56 10 -0.84 11 0.54 12 0.28 13 0.28 14 0.28 15 0.37 2 -0.68 21 0.28 22 0.11 23 0.04 24 0.23 25 0.72 26 0.41 27 0.37 28 0.37 3 -0.68 4 -0.68 46 0.4 47 0.15 48 0.4 49 0.4 5 0.05 50 0.4 6 -0.87 7 -0.57 8 -0.57 9 -0.62 > 7.2 > 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 donor 3 5 8 23 cation 4 6 7 9 25 cation 5 1 11 12 13 14 rings 5 5 8 22 23 24 rings 6 15 16 17 18 19 20 rings 6 7 9 22 24 25 26 rings > 28 > 2 > 2 > 0 > 0 > 0 > 1 > 3 > 043C677400000001 > 72.3579 > 71.186 > 11578080 2 17631146693923915953 12156800 1 14150832641066908474 12553582 1 18411425033074576407 12788726 201 18261966136935675841 13140716 1 18409727357056765921 138480 1 15168540388871924669 14178342 30 18193543485790448400 14790565 3 17760659461144924437 16719943 64 16824752457583525406 19319366 153 17753891924768608268 20645477 70 18265603467730356151 20739085 24 18196665192126898181 21421861 104 18336559269090776569 21796203 349 18047779235962081746 2255824 54 17907584975307702053 23184049 29 18336825290822583428 23557571 272 18197207045528184850 23558518 356 18260271832351596224 3178227 256 17686629347514599969 463206 1 18190180285669073963 5309563 4 18265897032892090647 6287921 2 18059869388517677599 6443956 14 18263644129287563357 7097593 13 18195824070691125291 79837 15 17763748693939998649 86090 222 16881056704976089035 9709674 26 17982440504331363310 > 522.86 8.39 6.13 1.3 4.4 6.11 -0.11 -7.87 -2.19 1.03 0.91 0.01 -1.39 0.48 > 1113.422 > 288 > 2 5 10 $$$$