11664206 -OEChem-05062405323D 78 81 0 1 0 0 0 0 0999 V2000 -7.6959 1.4753 0.9169 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.4441 -0.5153 0.4905 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.2219 0.9278 -1.1207 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1233 -2.4329 1.6308 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6939 2.4995 -0.3133 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1924 -4.0539 0.6088 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4517 0.8603 -0.6538 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7226 -0.3764 -0.5146 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2209 -3.2448 -0.3483 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1538 -2.0293 0.2008 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6071 0.6639 1.6527 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5457 -1.7876 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4318 -2.9680 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8122 -1.6367 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2403 -1.7436 -0.3757 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1521 -2.5032 0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5785 0.4964 -1.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2158 -4.0541 0.3717 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8867 1.8404 -1.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1686 -3.2592 -1.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1649 -5.5008 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1763 -3.4043 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3394 -1.1864 0.2698 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8923 3.6143 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2235 -1.3609 -0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7921 0.2304 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2357 3.9385 0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3389 3.0624 2.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5681 1.7439 1.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0492 1.9230 1.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6294 -0.8867 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7421 4.4440 -1.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4352 5.0915 0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9392 5.5832 -1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5738 -1.7773 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9625 0.4351 -0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2869 5.9074 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8769 -1.3375 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2655 0.8749 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2227 -0.0114 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6160 0.4582 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5013 -1.3342 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1291 -3.7483 -0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9899 -3.3226 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6261 -1.0977 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7793 -1.5395 -1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3851 -2.1940 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 0.0395 0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7949 0.0301 -2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5206 0.6885 -0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 -4.0886 1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5408 2.4467 -2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9254 1.6797 -2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 -2.2941 -2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 -3.4637 -2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8438 -4.0393 -2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7548 -5.5730 -1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1653 -5.9461 -0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5270 -6.1097 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7393 -1.5819 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8780 -1.4512 1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 -2.4175 -1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8121 -0.8517 -1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3994 2.8471 2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 3.6090 2.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 1.2058 1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8323 1.0986 2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3162 2.2592 2.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2554 2.6551 1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8890 0.0715 2.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2491 4.2370 -2.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9127 5.3570 1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8282 6.2214 -2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3141 -2.8114 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2278 1.1343 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6631 6.7947 -0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6081 -2.0426 0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5257 1.9097 -0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 41 1 0 0 0 0 3 41 1 0 0 0 0 4 16 2 0 0 0 0 5 19 1 0 0 0 0 5 24 1 0 0 0 0 6 22 2 0 0 0 0 7 26 2 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 48 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 9 20 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 60 1 0 0 0 0 11 26 1 0 0 0 0 11 30 1 0 0 0 0 11 70 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 17 19 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 61 1 0 0 0 0 24 27 1 0 0 0 0 24 32 2 0 0 0 0 25 31 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 27 28 1 0 0 0 0 27 33 2 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 35 2 0 0 0 0 31 36 1 0 0 0 0 32 34 1 0 0 0 0 32 71 1 0 0 0 0 33 37 1 0 0 0 0 33 72 1 0 0 0 0 34 37 2 0 0 0 0 34 73 1 0 0 0 0 35 38 1 0 0 0 0 35 74 1 0 0 0 0 36 39 2 0 0 0 0 36 75 1 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 40 41 1 0 0 0 0 M END > 11664206 > 1 > 1 3 65 45 37 80 87 35 17 74 6 89 22 67 86 79 43 7 27 39 44 72 84 41 58 19 69 51 68 66 34 13 76 40 20 21 83 54 61 52 82 78 53 56 70 62 15 29 85 59 30 48 46 64 31 81 49 8 2 47 11 77 12 42 73 4 63 71 25 16 60 55 5 23 14 36 26 24 75 28 10 33 50 9 38 18 32 57 88 > 55 1 -0.34 10 -0.73 11 -0.73 12 -0.19 13 -0.2 14 -0.2 15 0.43 16 0.57 17 0.27 18 0.36 19 0.28 2 -0.34 20 0.3 22 0.57 23 0.36 24 0.08 25 0.14 26 0.57 27 -0.14 28 0.14 3 -0.34 30 0.3 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 -0.57 40 -0.14 41 1.16 42 0.1 43 0.1 44 0.1 45 0.1 46 0.1 48 0.36 5 -0.36 6 -0.57 60 0.37 7 -0.57 70 0.37 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.9 9 -0.66 > 7.2 > 10 1 10 donor 1 11 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 6 24 27 32 33 34 37 rings 6 31 35 36 38 39 40 rings > 41 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 00B1FB4E00000001 > 103.7666 > 50.747 > 10439779 11 18194954365715383720 10673678 19 18337398239755340399 10675989 125 18271243940415926393 10816530 23 17686903125799509909 11049842 53 18053646242850786840 11062273 29 18200863076030119317 11456790 92 18187646860243326834 11720765 8 18341610451717186776 14117953 113 18411422770112374822 14400156 413 18048020884323936069 14725015 67 18269549460781568730 14849402 71 18412267199748202883 15264996 151 18189898612891258995 15439362 3 18195805391615403504 18681886 176 18411130334526979786 23559900 14 18340480170520806065 24771750 20 18267590280925200373 4760202 170 18265038160435962773 552612 73 18263370351409614891 57527306 92 18271518724730011582 > 778.54 16.51 8.46 1.54 35.98 6.54 -0.32 -3.33 2.49 -11.95 0.39 -0.98 1.14 -0.45 > 1631.996 > 439.5 > 2 5 10 $$$$