60183873 -OEChem-05052412323D 78 82 0 1 0 0 0 0 0999 V2000 8.0164 -1.7092 1.1234 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4346 1.2035 -0.9755 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7986 1.3238 0.8012 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2249 5.2060 1.0577 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7010 1.6516 1.7173 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1845 1.7724 -1.0165 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.0751 -1.4391 1.9048 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7201 1.9861 1.0108 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8633 1.2929 -0.3728 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2948 1.2508 1.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7923 2.0671 -1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0373 3.0289 2.0697 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0689 2.0651 1.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4248 -0.5508 0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7072 0.8555 1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5357 -1.2871 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5392 0.1656 -1.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9144 -0.7012 -1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2071 -2.6453 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9879 -0.0039 -2.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9194 -2.7076 1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4354 3.8180 0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1520 3.0426 3.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 0.4673 -1.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0618 2.8184 -1.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0071 -1.1234 3.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2450 -0.8407 -1.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1258 -3.8292 -0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4338 0.5656 -3.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5543 -3.8956 2.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7559 -0.1144 -0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 -5.0249 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6641 -0.2773 -3.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4792 -5.0553 1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7606 0.4285 -3.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0466 0.1615 -1.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5669 -0.9291 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1480 -0.3772 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6684 -1.4679 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9590 -1.1921 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3733 3.0135 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2149 0.2714 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1535 0.1798 1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0870 1.4544 2.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5805 3.1374 -1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5745 1.8730 -2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1613 3.4975 2.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7471 2.7781 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9331 2.4264 2.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 1.0857 1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1502 -0.7811 -1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 0.4138 -2.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8227 3.5386 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4873 3.6871 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1150 2.6899 2.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3107 4.0620 3.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8876 2.4189 3.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7692 0.5255 -2.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7582 -0.2695 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0945 2.6944 -1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0462 2.8588 -2.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7538 3.8014 -1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9562 -1.0843 3.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5067 -0.1770 3.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 -1.9089 3.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3414 -3.8218 -1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9681 -1.3810 -1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7447 1.1198 -4.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3310 -3.9281 3.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6955 -5.9390 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6963 -0.3852 -3.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1968 -5.9944 1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0872 0.8720 -4.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4769 5.6742 0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2109 0.7832 -2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -1.1508 0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1529 -0.1650 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5216 -2.1018 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 15 2 0 0 0 0 4 22 1 0 0 0 0 4 74 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 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 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 27 2 0 0 0 0 19 21 1 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 31 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 33 1 0 0 0 0 27 67 1 0 0 0 0 28 32 1 0 0 0 0 28 66 1 0 0 0 0 29 35 1 0 0 0 0 29 68 1 0 0 0 0 30 34 1 0 0 0 0 30 69 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 34 2 0 0 0 0 32 70 1 0 0 0 0 33 35 2 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 36 38 1 0 0 0 0 36 75 1 0 0 0 0 37 39 2 0 0 0 0 37 76 1 0 0 0 0 38 40 2 0 0 0 0 38 77 1 0 0 0 0 39 40 1 0 0 0 0 39 78 1 0 0 0 0 M END > 60183873 > 1 > 1 5 24 13 20 15 25 6 22 19 17 11 10 4 21 18 7 23 14 12 26 16 2 3 9 8 > 49 1 -0.19 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.56 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.68 40 0.19 5 -0.66 6 -0.81 66 0.15 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 9 0.28 > 7.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 33 35 rings 6 19 21 28 30 32 34 rings 6 31 36 37 38 39 40 rings > 40 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396554100000001 > 123.9604 > 50.836 > 11093857 51 17103344794595959015 11443803 9 17559960905712575689 11578080 2 17113267097252517879 11607047 141 14640547810866687907 12156800 1 16337747026949990845 12633046 712 18266179628512491652 13383661 66 16888090392311791330 14114207 22 17686344166044396605 14659021 117 18272923925779299600 14910302 57 17971462146720976534 14950920 106 18337967795494751700 15361156 5 17846784035602834664 15513586 35 17630053891188023888 17809404 112 18050830402430810512 18603816 31 18260549975366927378 20775530 9 17904494239580198426 3383291 50 18271820007594842259 376196 1 16838566824827633241 4394409 98 18190160352757566546 469060 322 16916789625385686878 484985 159 18409173233171278515 5080951 261 18040432205414012874 59444896 2 17841136759277922381 > 783.36 12.57 5.63 3.66 34.72 2.73 1.42 4.31 3.67 -5.41 -4.09 -5.37 -1.35 -1.84 > 1693.996 > 432.2 > 2 5 10 $$$$