70515276 -OEChem-04192422203D 56 59 0 1 0 0 0 0 0999 V2000 -1.7545 -0.8137 -2.9348 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2502 -0.6176 -2.4262 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3303 1.6763 -0.8828 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5148 0.0144 -1.2661 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9444 -1.2997 0.5557 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6844 3.3969 -1.0074 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3232 5.0232 -0.1933 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8089 -1.0821 1.3591 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7792 -1.1311 -0.3756 N 0 0 1 0 0 0 0 0 0 0 0 0 -5.4295 -1.7176 0.5496 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3677 -1.2497 2.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7991 -0.2932 3.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3686 -0.3175 3.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8765 -1.0168 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4483 -0.2143 0.5626 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1615 -0.9871 1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3478 -0.8561 -1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3953 -1.0382 -0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5114 -1.1064 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2998 -2.5078 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9738 -0.3321 0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8230 -2.5122 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7121 -0.8339 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -0.7568 -1.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9103 -0.8796 -1.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4612 -0.7880 -2.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1027 1.2079 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4596 2.0458 1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5906 3.1862 0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1704 -0.7527 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3551 2.7153 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5634 3.8382 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2985 -2.2975 3.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3918 0.5715 3.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0259 -0.7009 4.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 -0.7392 4.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 0.5567 2.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1498 -0.4514 1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7755 -1.0546 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9257 -1.2787 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9835 -3.0474 0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8946 -3.0467 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4453 0.2559 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3363 0.0925 -0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1411 -2.1315 -1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1845 -3.5437 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4443 -1.7460 0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 -0.6638 -3.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8534 1.3974 1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2694 2.4523 1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1876 3.8446 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2724 3.7987 1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6535 2.1848 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2248 2.0359 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4878 0.0930 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2697 4.1368 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 24 2 0 0 0 0 3 27 2 0 0 0 0 4 30 1 0 0 0 0 4 55 1 0 0 0 0 5 30 2 0 0 0 0 6 32 1 0 0 0 0 6 56 1 0 0 0 0 7 32 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 13 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 17 1 0 0 0 0 14 19 2 0 0 0 0 15 21 1 0 0 0 0 15 27 1 0 0 0 0 15 38 1 0 0 0 0 16 23 2 0 0 0 0 16 39 1 0 0 0 0 17 24 1 0 0 0 0 17 26 2 0 0 0 0 18 19 1 0 0 0 0 18 25 2 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 30 1 0 0 0 0 25 26 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 31 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 70515276 > 1 > 1 27 8 3 23 35 33 28 38 15 9 39 22 17 40 32 36 31 34 29 41 20 24 12 18 4 14 7 6 30 25 37 26 13 16 11 21 10 19 5 2 > 42 1 -0.19 10 -0.9 11 0.07 12 -0.2 13 -0.2 14 0.1 15 0.43 16 -0.05 17 0.09 18 0.1 19 -0.15 2 -0.57 20 0.37 21 0.27 22 0.27 23 0.03 24 0.47 25 0.19 26 -0.15 27 0.45 28 0.06 3 -0.57 30 0.71 31 0.06 32 0.66 33 0.1 34 0.1 35 0.1 36 0.1 37 0.1 39 0.15 4 -0.65 40 0.15 47 0.36 48 0.15 5 -0.57 55 0.5 56 0.5 6 -0.65 7 -0.57 8 -0.37 9 -0.84 > 9.8 > 15 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 cation 3 4 5 30 anion 3 6 7 32 anion 6 14 17 18 19 25 26 rings 6 8 14 16 17 23 24 rings 6 9 10 15 20 21 22 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0433FA4C00000001 > 88.5663 > 76.271 > 10165383 225 17122852131942271737 11007060 377 16588035593816875790 11421498 54 18113897113641846010 11578080 2 17488155172919937280 12107698 1 18411140263731095513 12166972 35 17821733849032812588 12236239 1 17894915126527103231 12596602 18 18113339712675374678 133893 2 17615084066002706029 13583140 156 17773575175164832715 14028597 1 17749378236310851064 14787075 74 17895203207352964396 20511986 3 17531802446910183525 21033648 29 17346308268062038931 23559900 14 18268421507627144235 350125 39 15768632364855378007 35225 105 17693624075223014320 3524813 1 17561078055863213331 469060 322 18270420320296086211 5845 1 9071879757264759889 6086070 43 18189030111081328343 6287921 2 17128713989048312889 > 601.11 9.35 3.84 2.78 2.37 6.79 2.16 -6.04 -0.82 -2 -0.82 1.99 -0.78 -0.85 > 1288.074 > 331.3 > 2 5 10 $$$$