69872422 -OEChem-05082413023D 59 62 0 0 0 0 0 0 0999 V2000 -1.2503 2.1273 0.4276 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3703 -1.0984 0.6615 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0407 -0.0614 0.1262 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3351 1.6189 0.0221 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3213 -0.1172 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6791 0.5171 -1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6251 -0.8356 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6567 1.4556 -1.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6000 0.1049 -0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9680 0.7509 -2.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9315 -0.5502 0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3976 -2.4446 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7680 -1.3855 2.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5842 0.6459 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9717 -1.2667 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2774 1.1255 1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6648 -0.7871 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5941 1.4322 1.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3176 0.4089 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0454 0.9079 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4419 0.1213 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2964 -0.9555 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0072 1.3774 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6792 -0.7495 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1621 0.5721 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5709 -1.8186 -0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5358 0.7762 -0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9400 -1.5856 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4227 -0.2865 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5854 0.6484 0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8060 1.1377 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3672 -0.2413 -1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4865 -1.6582 -0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1072 -1.2415 0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2009 1.8447 -2.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8638 2.3190 -1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9211 0.8879 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -0.4467 -1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6689 1.4695 -2.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7812 -0.0182 -2.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3598 -2.9402 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6614 -3.1187 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2388 -2.3031 -1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3918 -2.2857 2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3726 -0.5755 2.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8656 -1.5714 2.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1511 -2.1864 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0088 2.0568 1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0355 -1.3562 -0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0701 2.2206 2.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2735 1.9925 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0975 0.8841 2.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7638 -1.0385 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8896 -1.9626 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4465 2.2895 0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2037 -2.8396 -0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9392 1.7846 -0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6260 -2.4141 -0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4895 -0.0955 -0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 3 53 1 0 0 0 0 4 23 2 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 15 47 1 0 0 0 0 16 19 2 0 0 0 0 16 48 1 0 0 0 0 17 19 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 M CHG 1 2 1 M END > 69872422 > 0.8 > 1 5 3 9 8 4 7 2 6 > 33 1 -0.57 11 0.36 12 0.5 13 0.5 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 0.14 19 0.09 2 -0.87 20 0.54 21 0.12 22 -0.15 23 0.16 25 0.31 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.55 4 -0.62 47 0.15 48 0.15 49 0.15 5 0.5 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 > 6.2 > 8 1 1 acceptor 1 2 cation 1 3 donor 1 4 acceptor 6 11 14 15 16 17 19 rings 6 24 25 26 27 28 29 rings 6 4 21 22 23 24 25 rings 6 5 6 7 8 9 10 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 042A2B2600000001 > 127.8679 > 40.628 > 10299344 5 18335421262087617407 10533779 1 16879650400082809204 10595046 47 18187646864474808125 11135609 127 18187930651220584748 11181472 205 16951671495266530125 11315181 36 17749111098230067427 11331351 85 15698281105478962153 11524674 6 16415474978936370575 11638347 137 14045743738277841863 117089 54 17058386769163970358 11719270 70 18202278074512492215 11963148 33 18272360971352738879 12166972 35 18413387661826308177 12236239 1 17967249776399552723 12516196 113 18059850667218626657 13533116 47 16153699878729335896 13668630 136 17132117957121281423 13673619 4 17704353273196446425 13685833 64 15554452885937906140 13782708 43 17703498957251452143 13835254 42 14924490958631402766 14118638 360 15213290889989593247 14251764 18 18409166610932653039 14347424 109 10375867460064791598 14429380 56 17240484740912764276 1454969 45 18261114079848743407 15183329 4 18408044004975634657 15276724 80 17313097528029692181 15301273 46 16415482636224481977 15352257 5 18413669110990685327 15361156 5 18261113019719964095 15419008 47 17060335206520186505 1577012 14 18260549992151228301 18335252 114 17530970202939761732 19301679 30 10231220095713606196 20105231 36 17418099827478035855 20157964 124 17095243618739177150 2026 5 16127267572338187270 20554085 129 13117997829488338468 21150785 3 18040716974050409965 21267235 1 18202002149165537233 21344244 181 16271939198975659742 21344244 78 17677873679800625344 21781051 124 18060707191035202166 21781055 127 17559981891133474865 22149856 69 18059018280670421059 22956985 138 17769098943470331190 23081809 10 18260265222728685169 23522609 53 18192736491010710601 23559900 14 18269824467737796977 246663 6 17132119043320629036 255183 451 17898287205143321274 3004659 81 18411415124600640921 34797466 226 17022901242124928054 4073 2 18335698403463880691 4093350 32 14273725244597687560 4149490 64 16732702740418032794 4325135 7 18261114071174315390 504579 68 18260550030214837261 54076057 127 16701735085621426104 59755656 215 17275108301630775190 636775 72 11963659016472001359 9962374 69 16128362805234568740 > 575.99 25.64 1.86 1.46 27.13 0.3 0.07 3.87 -9.62 0.07 0.12 -3.66 -0.35 -1.62 > 1248.709 > 313.3 > 2 5 10 $$$$