131751427 -OEChem-09042105253D 38 41 0 0 0 0 0 0 0999 V2000 -2.2403 0.3925 0.2674 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8041 -0.7337 -0.8184 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3567 4.2514 -0.1660 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2793 3.0444 -0.2812 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2054 -1.3365 0.1567 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8557 2.1924 -0.0051 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4626 -0.1388 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8238 -0.4263 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9601 -1.8506 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6778 -2.3901 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0189 1.1640 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7277 0.6436 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4141 1.4678 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0598 -2.7322 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4383 -3.7681 0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1764 1.9179 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8360 -4.1126 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5437 -4.6207 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1383 2.6371 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5059 0.8805 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4967 2.2557 0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5819 -0.1156 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0471 3.0779 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8395 -1.6999 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2081 -1.4360 0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7955 0.4710 -0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0736 -2.3511 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5680 -4.1645 0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6809 -4.7944 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7439 3.6422 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3913 -5.6963 0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3596 2.9044 0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3090 -0.8822 1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5083 0.3660 0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9538 5.0273 -0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7827 -1.2320 -0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5747 -2.4955 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9697 -2.1420 -1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 20 1 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 23 1 0 0 0 0 3 35 1 0 0 0 0 4 23 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 25 1 0 0 0 0 6 11 1 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 12 26 1 0 0 0 0 13 19 2 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 16 23 1 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 18 31 1 0 0 0 0 19 21 1 0 0 0 0 19 30 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > 131751427 > 0.8 > 1 10 6 11 2 9 5 8 7 4 3 > 31 1 -0.28 10 -0.15 11 0.36 12 -0.15 13 0.09 14 -0.15 15 -0.15 16 0.4 17 -0.15 18 -0.15 19 -0.15 2 -0.56 20 -0.04 21 -0.15 22 0.46 23 0.63 24 0.28 25 0.27 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 35 0.5 4 -0.57 5 0.03 6 -0.62 7 -0.15 > 4 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 acceptor 3 3 4 23 anion 5 1 13 19 20 21 rings 5 5 7 8 9 10 rings 6 6 7 8 11 12 16 rings 6 9 10 14 15 17 18 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 07DA5E0300000001 > 50.0168 > 61.157 > 10074138 170 17333899424749701120 10090160 65 18265047110520007389 10319926 262 16390967616210074946 10411042 1 17905612099038912859 10622 236 17987491816170796447 1100329 8 18410856594806954842 11056379 131 16827005357351729262 11069576 57 18269815615383088431 11135926 11 18338791347232095415 11719270 70 18338503253024985673 12107183 9 17838066905807779321 12553582 1 17688306781404330611 12839892 36 18338780312611916088 12969540 37 18335420106367245311 13004483 165 17182215825355570347 13009979 54 17700982041511497875 13052359 8 17833550472026369120 13140716 1 18267306610792952912 138480 1 18193842535520256456 13911987 19 18046631380652420445 14787075 74 17986114234773689553 14790565 3 17978235181740919341 14863182 85 18190754209284710837 14866123 147 18050851310795584178 15042514 8 17617664697292450520 15705408 1 18337398140881195676 15927050 60 18340492287372790326 16087824 20 16896244906950643777 16993438 75 17612027484092757715 17138139 8 17484504987273056335 17492 89 18339359670058118099 19141452 34 17692813692736056617 19319366 153 18197486540556594967 19591789 44 18266188399236298434 20028762 73 18271803574949468038 20286276 3 18338240350025082337 20600515 1 17552922823522372357 20775438 99 17687132645174040021 21796203 349 17834435282444867651 221490 88 18264216824506078491 2255824 54 18339084795881145270 23366157 5 18187933828530590336 23379529 103 17335908880739018007 23559900 14 18266730286717923913 3091708 16 9043790448169251824 314173 41 17979928107134575295 352729 6 18121788493383540992 4409770 3 17543909465332027638 463206 1 17903084339281995683 5312544 6 18338514239514412111 53777708 50 18342462483144474689 5486654 2 18122909995328463517 7364860 26 18337958874579009768 9709674 26 18335426716817487395 9981440 41 18337390568548202488 > 460.47 8.39 6.21 0.67 12.09 0.04 0.02 -3.61 0.96 -7.05 0.37 0.3 -0.11 -1.12 > 1037.21 > 244.4 > 2 5 10 $$$$