35206142 -OEChem-03292402523D 53 56 0 0 0 0 0 0 0999 V2000 0.3503 0.3129 -0.4532 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3209 -2.8460 -1.3256 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8190 -1.2562 0.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7828 0.1925 1.7702 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6967 -0.5453 -1.0784 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5494 1.8013 -0.7145 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3321 1.2154 -0.2166 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1183 -0.5606 -1.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9539 -0.8064 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9356 -1.7106 -1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0362 0.6217 -0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5314 -1.3745 -0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4425 -2.2824 -0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3985 0.2690 0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2857 -2.1105 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8518 -2.0119 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1749 0.0402 1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0620 -2.3394 1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2631 -2.0302 1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7737 -1.7390 -1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 2.8399 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5066 -1.2640 2.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5180 -1.5034 0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5962 -1.7760 1.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1068 -1.4848 -1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 3.1891 0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9726 3.5213 -1.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5967 4.2197 1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 4.5520 -1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0937 4.9010 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5425 -0.3852 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5998 0.3503 0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4067 0.3893 -1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3120 -1.3441 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2307 -3.3311 -0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1535 1.2909 0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9507 -2.9582 -0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5220 0.8776 2.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3211 -3.3548 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5564 -2.2419 1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4687 -1.7278 -2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1114 -1.4422 2.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9109 -1.7917 2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7980 -1.3044 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0101 2.6659 1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1138 3.2586 -2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4506 4.4917 2.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4428 5.0828 -1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7775 5.7034 0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8945 0.3813 -0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0308 -0.9754 -1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1598 1.3258 -1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0776 1.7764 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 10 2 0 0 0 0 3 23 1 0 0 0 0 3 31 1 0 0 0 0 4 32 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 11 2 0 0 0 0 6 21 1 0 0 0 0 7 32 1 0 0 0 0 7 52 1 0 0 0 0 7 53 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 15 37 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 22 2 0 0 0 0 17 38 1 0 0 0 0 18 22 1 0 0 0 0 18 39 1 0 0 0 0 19 24 1 0 0 0 0 19 40 1 0 0 0 0 20 25 2 0 0 0 0 20 41 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 29 2 0 0 0 0 27 46 1 0 0 0 0 28 30 2 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 35206142 > 1 > 1 22 13 29 10 20 27 31 23 24 19 3 18 16 26 7 17 30 21 12 11 28 25 14 4 6 8 15 9 5 2 > 49 1 -0.24 10 0.62 11 0.65 12 0.12 13 -0.18 14 -0.15 15 -0.15 16 0.03 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.18 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.34 32 0.57 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.42 52 0.37 53 0.37 6 -0.63 7 -0.8 8 0.44 9 -0.14 > 7.4 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 5 10 11 12 rings 6 16 19 20 23 24 25 rings 6 21 26 27 28 29 30 rings 6 9 14 15 17 18 22 rings > 32 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 021933FE00000001 > 93.5264 > 40.605 > 10006869 2 18341893026674179204 10074138 170 17902765520028519512 10162869 55 18201714094737351087 10439779 11 18128252500536421009 11399510 152 17682975645111885203 11456790 92 18187653488121247369 11646440 116 18411133606552697516 12788726 201 18334860507437633630 13008946 113 18117277171680091220 13150687 139 10303815432515274600 13782708 43 17531531000545641339 14028597 1 17822850866710222306 14466204 15 18410011018145040551 15131766 46 15839833418777869138 15448158 71 17622737826494510609 17868525 174 18265053702872852432 17980427 23 17631441431701315286 19301679 30 18191866730669873202 20511986 3 17417805145561642919 21033648 29 17702929431566587802 21223535 225 18341040819332002389 24771293 8 18059281184667446622 2838139 119 18412263944331901479 345986 75 17896860120311514002 3552219 110 17967813839372145780 5104073 3 18191592054404469371 54728670 133 18196351651473436716 57359948 33 12103029794387776771 58260988 647 15213573443778691770 6371009 1 18273502269359811257 79837 15 17834386831678098520 9777508 108 17908988704159536372 > 629.84 17.97 5.38 1.64 25.82 9.39 -0.37 -9.17 -9.49 -1.99 0.18 -1.05 -0.17 -0.66 > 1360.139 > 346.4 > 2 5 10 $$$$