136297 -OEChem-05112415133D 51 54 0 1 0 0 0 0 0999 V2000 5.0656 -1.1066 0.4196 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3675 -0.2941 0.4413 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8935 0.6983 0.3856 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5570 0.8081 -0.3543 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6866 -0.5627 -0.0095 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3180 -0.4482 0.0032 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7370 -0.3837 -0.6771 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8602 -1.7899 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4585 -1.7694 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9561 -0.3335 0.8344 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9175 1.8215 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1718 2.1204 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2448 1.1714 0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 0.9612 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5636 2.1897 -0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6686 -1.5625 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -0.6565 -1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6357 -0.4659 -2.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2992 -1.3698 1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4382 1.0685 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1447 -0.0962 1.1441 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6558 0.6383 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7528 0.8220 -1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4843 -0.4067 1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7436 -1.8217 1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3782 -2.7148 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 -1.9605 -1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 -2.6153 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7688 -0.5526 1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6726 2.6818 0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9842 2.1770 -0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 2.9777 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2597 2.2220 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0308 1.3659 -0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5922 1.5896 1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4920 2.2684 -1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0601 3.1069 -0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 -2.5210 -0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4860 -1.6636 -0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 0.1772 -1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6069 -1.5783 -1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 -0.6690 -2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9314 0.2521 -2.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3185 -1.4630 -2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6093 -0.2695 -2.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9283 -2.2382 1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5156 -1.3199 1.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8092 2.0535 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3957 0.1352 2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8128 -2.0425 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8973 0.5167 0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 50 1 0 0 0 0 2 21 1 0 0 0 0 2 51 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 M END > 136297 > 0.6 > 1 > 11 1 -0.68 10 0.28 14 -0.28 15 0.14 2 -0.68 20 -0.29 21 0.42 48 0.15 50 0.4 51 0.4 7 0.14 > 2 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 5 3 5 10 11 13 rings 6 3 4 5 6 8 9 rings 6 4 6 7 12 14 15 rings 6 7 14 16 19 20 21 rings > 21 > 7 > 0 > 0 > 0 > 0 > 1 > 1 > 0002146900000001 > 68.1487 > 40.71 > 10366900 7 18187939364738050019 10618630 7 18334576862473764437 1100329 8 14159460074865141370 11132069 177 18410859879955471067 11578080 2 16590545640374589726 12011746 2 18409451363058951599 12236239 1 17846776330362563055 12251169 10 18341897402707491033 12403814 3 18341889693236101793 12553582 1 18408884044411744268 12596599 1 18058750094264806635 12633257 1 18335152985566474491 12714826 92 17095516297316826349 13140716 1 18338797934815037562 13214271 11 18410570682711971269 13221675 6 18340487776812714286 13224815 77 18408882949337521428 13571099 22 8718830894443980608 13675066 3 18273493468486440328 14178342 30 18189611640573044368 14223421 5 18264488394934490653 14341114 176 18334580139871207296 14787075 74 18269274728090817649 14790565 3 17542515276136158804 15163728 17 15337742395625524297 15196674 1 18410291432169682304 15209289 33 18259704488788659994 15209294 21 17989490740223673537 15309172 13 18412260640484224727 15375462 189 18342450435296706416 15536298 74 18272938227772474852 16945 1 18339357444504968508 1813 80 17095248037906999877 18186145 218 18342735217756794574 19141452 34 18272653480511005495 19862831 5 8935004762963152081 200 152 18271513304259322335 20261772 1 18343018904225041618 21267235 1 18409455773241603099 21637258 2 15719679870193845777 22182313 1 18128538154900958718 22854114 59 18412829092453964403 23184049 59 18343587360416187629 2334 1 18339917229278697036 23402539 116 18340758325450938550 23557571 272 16878218675868233701 23559900 14 18116154355115901606 26918003 58 17821727247562615811 2748010 2 18411408497518974116 2838139 119 14691177817085512313 296302 2 15482667979114995194 34934 24 18410287004564750225 350125 39 18410294709857885808 5104073 3 18338226086333289184 6786 2 11436008633992185797 9709674 26 18339920390184580014 > 420.43 8.73 2.09 1.25 0.55 0.48 -0.51 -0.9 2.94 0.17 0 -0.4 -0.23 0.35 > 897.758 > 231.9 > 2 5 10 $$$$