54685917 -OEChem-05032420003D 54 57 0 1 0 0 0 0 0999 V2000 0.1892 2.4666 -0.1688 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6501 1.5848 -2.6057 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9254 -1.1474 2.2646 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8372 0.3013 -1.8092 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5876 1.7494 1.6390 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1993 3.3283 1.4624 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2857 -2.2678 0.8977 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5844 0.0841 1.5014 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4286 -0.9097 0.9357 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2480 -0.1690 0.8657 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 0.4937 -0.8290 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1839 1.3613 -1.1117 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5037 0.0564 0.6584 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6972 1.2396 -1.2301 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1127 0.7080 -0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8634 -0.5171 1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9063 0.3525 -1.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 1.3936 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9643 -0.4230 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6934 -0.4064 -1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9439 2.5122 0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9581 -0.8309 -0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0120 1.0167 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6227 -0.1125 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8315 -2.2481 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0921 -0.8964 2.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9729 -1.1116 -2.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2151 -1.0591 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5822 -1.9567 -1.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8834 -0.5487 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8362 -2.3729 -1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4847 -1.6711 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 -0.3909 -1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1826 1.7862 -2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3801 0.9489 1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8287 2.1595 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2342 -2.2832 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5335 -2.7596 1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0646 -2.8814 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8225 -1.3523 3.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1178 0.1197 2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8418 -1.4544 2.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4304 2.1328 -2.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6477 -1.3145 -3.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1739 -0.5097 -2.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5484 -2.0554 -2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8266 -1.4571 2.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1169 -2.5495 -2.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0066 2.4841 1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3058 -3.2482 -1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4607 -2.0137 0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1454 0.8273 0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1641 -0.4849 1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4282 -0.3754 1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 21 1 0 0 0 0 2 14 1 0 0 0 0 2 43 1 0 0 0 0 3 16 1 0 0 0 0 3 47 1 0 0 0 0 4 17 2 0 0 0 0 5 23 1 0 0 0 0 5 49 1 0 0 0 0 6 21 2 0 0 0 0 7 28 2 0 0 0 0 8 30 1 0 0 0 0 8 54 1 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 28 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 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 20 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 19 28 1 0 0 0 0 20 22 2 0 0 0 0 20 27 1 0 0 0 0 22 24 1 0 0 0 0 22 29 1 0 0 0 0 23 24 2 0 0 0 0 24 30 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 29 31 2 0 0 0 0 29 48 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > 54685917 > 0.8 > 1 9 3 8 4 2 6 7 5 > 38 1 -0.43 10 -0.8 12 0.42 13 0.41 14 0.34 15 -0.14 16 -0.06 17 0.49 18 0.09 19 0.03 2 -0.68 20 -0.14 21 0.63 23 0.08 25 0.27 26 0.27 27 0.14 28 0.62 29 -0.15 3 -0.53 30 0.08 31 -0.15 32 -0.15 4 -0.57 43 0.4 47 0.45 48 0.15 49 0.45 5 -0.53 50 0.15 51 0.15 52 0.37 53 0.37 54 0.45 6 -0.57 7 -0.57 8 -0.53 9 -0.81 > 4 > 14 1 10 donor 1 2 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 cation 5 1 12 15 18 21 rings 6 11 13 14 16 17 19 rings 6 15 18 20 22 23 24 rings 6 22 24 29 30 31 32 rings > 32 > 2 > 2 > 0 > 0 > 0 > 1 > 864 > 034270DD00000001 > 108.719 > 71.184 > 10319926 262 17559963125962254006 10369192 42 16126096815502962408 11135609 187 17895759624761700212 11578080 2 18119218827357105685 12166972 35 17967525792594474308 12236239 1 18335141998802812477 12422481 6 17917157082783854143 12553582 1 18342171202730722151 12633257 1 15912753015949909215 12788726 201 18341065054793307504 13009979 54 18191576468051996186 13224815 77 18186793652268292632 13583140 156 17058338438075614482 13782708 43 16630536110937185356 13911987 19 16515985734518955534 14787075 74 18261397779491971073 15209289 33 18408882919315026530 17349148 13 18040998415026169530 1813 80 18201716305558487077 19377110 9 18412260662576246184 200 152 17894627041558326452 20028762 73 18334292063557091434 20511986 3 18260261911404391073 20600515 1 17346605218085524097 21033648 29 16056609759312405511 22393880 68 17096067126529874566 23366157 5 17909265033629010565 23559900 14 16629425621373494172 23598288 3 18124013659877897509 392239 28 18268689745276902416 4098825 35 16877936132278064093 5104073 3 17772763886534299467 5265222 85 17274271664267746308 5283173 99 12901541334540197143 57527293 21 16987981908478822756 602551 16 17846781831624955679 6287921 2 18195249910298866934 7970288 3 18339915013081587743 9896288 288 18055360140986473681 > 601.63 11.49 2.54 2.1 3.22 0.97 -0.3 -5.96 1.68 -1.35 0.35 0.71 -0.11 -2.58 > 1344.743 > 319 > 2 5 10 $$$$