56553346 -OEChem-04162410523D 53 56 0 0 0 0 0 0 0999 V2000 -4.2685 -3.5606 0.3641 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1209 -3.8592 0.3749 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5839 -2.8324 -0.0931 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3893 -0.2501 -0.0127 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1934 0.5886 -0.0301 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6352 -1.2386 -0.1292 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0220 -0.9065 -0.1411 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 0.6423 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2633 1.5871 -1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 1.4641 1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3826 2.6279 -1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3478 2.5070 1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9780 -0.2416 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3372 3.4195 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4163 -1.0462 -1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3807 -1.1377 1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6246 -1.9783 -1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 -2.0668 1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4938 0.0988 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5607 0.9924 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8448 0.4249 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3876 2.3858 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9078 -1.6658 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9378 1.2877 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4974 3.2245 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1126 -3.1413 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7738 2.6745 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2823 1.0718 -2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3362 2.1717 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2995 2.0431 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2113 0.8659 2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2929 3.3170 -1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3563 2.1332 -1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3199 2.0058 1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2317 3.1124 2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8826 -0.9162 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9072 -0.8278 -0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 4.0392 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1914 4.1046 0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5299 -0.4358 -2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 -1.7015 -1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5123 -1.7989 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4738 -0.6007 2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6160 -2.6154 -2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5677 -1.4180 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5323 -1.5089 1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5575 -2.7691 1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 1.5878 -0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4181 2.8705 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9475 0.8825 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3686 4.3014 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1509 -3.4549 -1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6456 3.3221 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 5 48 1 0 0 0 0 6 19 2 0 0 0 0 6 23 1 0 0 0 0 7 21 1 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 56553346 > 0.8 > 1 13 10 24 17 26 35 40 8 9 33 29 14 30 11 15 6 36 18 25 28 37 16 20 22 23 21 38 2 32 41 31 4 27 3 5 34 12 39 7 19 > 26 1 -0.34 13 0.37 15 0.27 16 0.27 17 0.28 18 0.28 19 0.41 2 -0.34 21 0.31 22 -0.15 23 0.48 24 -0.15 25 -0.15 26 0.82 27 -0.15 3 -0.56 4 -0.81 48 0.4 49 0.15 5 -0.87 50 0.15 51 0.15 53 0.15 6 -0.62 7 -0.62 8 0.27 > 7.4 > 9 1 3 acceptor 1 4 cation 1 5 donor 3 5 6 19 cation 3 6 7 23 cation 6 20 21 22 24 25 27 rings 6 3 4 15 16 17 18 rings 6 6 7 19 20 21 23 rings 6 8 9 10 11 12 14 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 035EEF8200000001 > 83.1367 > 45.85 > 10940486 97 18335146367027048724 11405975 8 18411136930947146409 12107183 9 18192144897819139329 12173636 292 18411131429716935309 12633257 1 18270688558415776601 12788726 201 17972877240061499139 13140716 1 18411412912549837600 13533116 47 18412259566968864493 13583140 156 17845365707993324952 140371 6 17915190018174859084 14178342 30 18264477571912797544 14289901 80 18263083378051617849 14466204 15 17977944579426019953 15042514 8 18409172130340421771 17349148 13 17631451176670879480 17492 89 18337673117266937670 17818456 19 18338798914205153125 17844677 252 18409453591556283915 19301679 30 18192155013243471411 20286276 3 18410580616739367638 20691752 17 17168137962416023824 21033648 29 16914792766478153898 21065198 57 18411697690345881800 21133410 127 18114738342991093388 21703447 108 18269825587711437154 21781051 124 18188505592653500961 21859007 373 17753589283529405949 22393880 68 18340781437192172172 22440779 20 17102615908037770538 23558518 356 18261955244819654211 23559900 14 18343017774886097496 3298306 158 18126565613808599039 340366 18 18262802860821102268 3411729 13 18340759408822180936 350125 39 18264774268443548253 44062 13 18341052925964127127 4409770 3 17248910045177099316 460360 51 18342468048804554865 463206 1 18043245739474279762 5104073 3 18413392055387259689 5309563 4 17473827706991307787 532947 4 17836648522569455583 53777708 50 18335987548845746156 5385378 56 17619917158636964841 633830 44 17168148948520685761 6823239 73 18272375265662340262 7164475 11 18337107994302079719 7399639 24 17840295954324778192 9709674 26 18341891917728357415 9981440 41 17902511815999680168 > 515.31 11.58 4.75 1.09 2.06 1.45 0.01 1.37 -0.07 1.29 0.29 -1.57 -0.16 0.26 > 1107.12 > 283.7 > 2 5 10 $$$$