71189303 -OEChem-05132413593D 53 56 0 1 0 0 0 0 0999 V2000 8.1309 3.0580 -0.1708 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.3431 2.8844 -0.2623 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6048 -0.0315 0.2841 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7697 -0.1272 0.2408 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4422 -3.4212 -0.2537 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0898 -2.1048 0.2342 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6451 -1.3649 -0.2469 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3882 -2.0805 0.2330 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8180 -1.4986 -0.1816 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9004 -2.1065 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5355 -2.1653 0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0461 -2.2108 0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0975 -1.4274 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1287 -1.3905 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -1.4371 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3030 -1.5487 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0078 0.0922 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1892 -0.0537 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7688 0.6813 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9456 0.5647 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1404 0.9084 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6738 2.0605 0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3341 0.7426 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8569 1.9562 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0409 2.2871 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8094 2.8620 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2414 2.1326 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0042 2.7385 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6314 -1.3086 -1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3787 -2.1136 1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8386 -1.5194 -1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9486 -2.1106 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9139 -3.1484 -0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5194 -3.2145 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5090 -2.1574 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0498 -2.1305 1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0432 -3.2760 0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0869 -1.4607 -1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0783 -0.3749 0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2271 -1.5879 -1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0253 -1.7755 0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3006 -0.3970 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3310 -1.4268 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1745 -1.9002 0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4427 -1.8307 -1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 -2.1235 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6394 -3.8750 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1082 0.4730 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7166 2.5177 0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3063 0.2832 -0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8955 2.4373 0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7337 3.9347 0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9335 3.8202 0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 27 1 0 0 0 0 3 7 1 0 0 0 0 3 19 1 0 0 0 0 4 9 1 0 0 0 0 4 20 1 0 0 0 0 5 8 1 0 0 0 0 5 47 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 21 48 1 0 0 0 0 22 26 2 0 0 0 0 22 49 1 0 0 0 0 23 27 2 0 0 0 0 23 50 1 0 0 0 0 24 28 2 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 28 53 1 0 0 0 0 M END > 71189303 > 1.2 > 1 74 8 7 38 24 105 145 48 78 41 132 27 104 148 110 115 133 126 59 13 144 142 69 90 71 160 54 25 136 64 33 88 114 42 87 3 153 125 100 157 47 143 151 147 51 128 18 26 103 124 12 72 10 37 61 45 35 31 83 82 44 21 43 101 155 97 94 57 118 141 84 55 95 161 138 93 15 2 20 108 120 28 23 122 163 92 58 91 29 127 56 50 34 111 14 17 79 16 89 75 85 63 6 159 123 106 52 68 117 135 76 4 36 102 67 162 150 46 96 139 70 65 149 60 116 152 73 30 39 129 146 99 40 53 158 119 98 66 62 49 80 130 81 109 11 113 156 121 131 5 140 154 107 9 134 112 19 137 86 22 32 77 > 33 1 -0.19 13 0.27 14 0.14 15 0.27 16 0.14 17 -0.14 18 -0.14 19 0.08 2 -0.19 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.19 26 -0.15 27 0.19 28 -0.15 3 -0.36 4 -0.36 46 0.36 47 0.4 48 0.15 49 0.15 5 -0.68 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.9 7 0.28 8 0.28 9 0.28 > 7.6 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 cation 1 6 donor 6 17 19 21 22 25 26 rings 6 18 20 23 24 27 28 rings 6 3 7 10 14 17 19 rings 6 4 9 12 16 18 20 rings > 28 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 043E433700000001 > 63.1506 > 50.807 > 10 15 18187369805584347163 10050765 1 18410855468756409838 10280341 67 18200863102570173600 10595046 47 18411978079145084463 10625338 131 18410569583174295152 10673678 19 18343304782013060382 10835480 77 18409728456810564391 11408170 253 18058735672282098961 11409948 8 18261970588004286337 11421887 21 18200882776976982248 11991303 11 16845285090086807711 12013929 29 18127413341695415737 125118 31 18409166623680385450 12522641 68 18129945697568818678 12895837 130 18343299267691589167 13167372 99 18410291406869682186 13248334 5 18194401096345402626 13383665 225 18041296434850291236 13740195 50 18261401040785717963 13911987 19 17275386487327473815 13944108 23 18409453622708420684 14251757 52 18335698334306086122 14394314 77 18411422774703117345 14556957 393 16773526494570954337 14931854 50 17917440847621471424 14933364 13 18410857667778684459 15152005 77 15982873065650010150 15183329 4 18272371966314885833 15276724 80 18263921051678133309 15347591 1 18410573989547905547 15419008 145 18189039938061687200 1577012 14 18410570691027936947 16758388 162 18044368336139587618 16989713 51 17345462881713933031 16994733 274 18260264174529798968 17686467 74 18114463453326841495 19053607 189 18341600491444590211 19438510 23 18113336422672579963 20058555 10 18411418401898161777 20691028 202 18410008861986802252 21130935 74 18113618980013412115 21298829 104 18408324405846823453 21424621 283 18187365432580107491 21585482 111 18335420149333041620 23569943 247 10086828959703759908 24771293 8 18259986006551253828 3918712 181 18409442566407520249 406291 66 9367347028619276884 4073 2 18187650227492892819 4169191 19 18411417311118711661 44249763 50 17631716296343613674 444735 82 18334581269553257292 44555599 121 18342178817148556034 5104073 3 17967812747332770554 5937810 71 18059867159735132433 6328613 192 18412545405579645817 636775 72 18337390564358794488 99344 41 18409729582087136916 > 539.09 28.26 4.02 0.65 5.35 1.13 0 22.85 1.51 -0.88 -0.07 -0.02 -0.03 0.48 > 1157.754 > 298.3 > 2 5 10 $$$$