3658 -OEChem-04262414393D 53 55 0 1 0 0 0 0 0999 V2000 -4.1323 -5.0114 0.6383 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9852 -0.0398 0.3096 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7307 0.3909 -0.0161 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4131 0.5092 -0.0999 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4541 0.7718 -0.3627 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4281 -0.6404 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1977 1.7567 -0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8431 -0.4763 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6122 1.9214 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7616 0.3524 -0.6411 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8019 0.9287 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3618 -1.0075 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6857 1.4909 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6833 -0.2421 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1635 -2.0519 -1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0873 -1.1560 0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7111 1.8535 -1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 2.1267 0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7146 -3.2984 -0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6384 -2.4025 1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5585 2.8971 -0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3188 3.1703 1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4520 -3.4738 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3624 3.5554 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8612 -1.1044 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2352 -0.8204 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0604 -1.5674 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 -0.7754 -1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3555 2.6544 -0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2506 1.7645 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3913 -1.3555 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8141 -0.5115 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5604 2.0505 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0464 2.8380 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6869 0.4095 -1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7916 1.0217 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2567 1.8531 -0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3247 -1.1901 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7414 -0.3194 -1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6044 -1.9275 -2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2369 -0.3595 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8726 1.3458 -2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6879 1.8349 1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5640 -4.1233 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2063 -2.5263 2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3717 3.1964 -1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1707 3.6787 2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0234 4.3667 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9227 -1.1780 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4788 -2.0477 0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1819 -0.6836 1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9382 -1.6280 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7975 0.2652 -0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 14 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 3 53 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 16 20 2 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 22 2 0 0 0 0 18 43 1 0 0 0 0 19 23 2 0 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 21 24 2 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > 3658 > 1 > 1 55 40 56 28 53 51 50 8 30 42 45 32 43 14 37 27 4 39 31 35 34 49 25 29 47 44 38 33 15 41 17 12 20 48 26 23 10 24 46 21 22 9 36 2 52 54 7 11 18 13 5 3 19 6 16 > 36 1 -0.18 10 0.56 11 0.27 12 -0.14 13 -0.14 14 0.28 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.56 20 -0.15 21 -0.15 22 -0.15 23 0.18 24 -0.15 25 0.28 26 0.28 3 -0.68 4 -0.81 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 5 -0.81 53 0.4 6 0.27 7 0.27 8 0.27 9 0.27 > 9.2 > 8 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 cation 1 5 cation 6 12 15 16 19 20 23 rings 6 13 17 18 21 22 24 rings 6 4 5 6 7 8 9 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00000E4A00000001 > 75.3208 > 40.602 > 10050765 1 18337390564860207748 10319926 262 18271231786475337896 10411042 1 18122343747098900919 11135609 187 18194956341153011573 11315181 36 17917704682825040888 11545043 162 18272927246216261256 11809386 21 18334853948358187866 12616971 3 17095534972288336316 12643181 29 18267870489377714774 12760667 363 18339639066001710335 12788726 201 18191870243456437067 13004483 165 18196373852296273347 13540713 5 18115604775591150964 13911852 28 17978791543309863511 14347332 77 18265621059699758870 14844126 61 18412826919148219915 14866123 147 18409732876611740467 15021287 119 17240491295180966692 15042514 8 18338239396726913451 15131766 46 15288213940220807837 15439362 3 17910113503884844997 15927050 60 18267019458439988015 17093844 174 18412820275318888776 17492 89 18192992844838900300 17780758 139 18131356327662249474 17844677 252 18340490066805989780 17980427 26 17691678988410339733 21130935 74 18409724064077334106 21236236 1 18408885144424538218 21756936 100 18200875063610876729 22182313 1 17702967867028050766 23081809 10 17821731646495213732 23522609 53 17969246498681282756 23559900 14 18267572684133640409 23598288 3 18341050817319216837 283562 15 18190176974259558971 3091708 16 8911488426281578405 4073 2 18412826855419958062 4409770 3 18409447003957426295 44802255 64 17604701167348369079 484985 159 18333723637546312599 4938544 92 18412545392795132900 5104073 3 18411411826862459920 5486654 36 18333735740531725840 559249 180 18335699408158790020 58260988 114 17168442531426500865 59755656 520 18337946784578400773 6691757 9 18341614768000427081 70251023 43 18047753986065450699 7226269 152 17988077764914535960 77188 2 17905610257262262197 7970288 3 18048035465143034426 9981440 41 17775002328535574237 > 515.24 16.31 5.2 1.05 55.07 3.84 -0.05 2.63 -2.39 -13.17 -0.98 -1.09 -0.03 0.15 > 1072.364 > 293.7 > 2 5 10 $$$$