2832140 -OEChem-04252411043D 78 86 0 0 0 0 0 0 0999 V2000 7.7334 1.8943 -0.5881 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7148 1.9079 0.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5525 -0.7984 -0.2410 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5517 -0.7868 0.2730 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6018 -3.0201 -0.2055 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6016 -3.0081 0.3228 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4445 -0.3465 -0.6005 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4437 -0.3202 0.6132 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8785 -1.1366 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8779 -1.1209 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 -1.9570 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8297 -1.9473 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3913 -1.9550 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3908 -1.9497 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8829 -2.5284 -0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8827 -2.5126 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0388 -0.3679 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0380 -0.3488 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2502 -1.0633 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2324 -1.0509 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7402 -0.8961 0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6509 -0.8935 0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6512 -3.0111 -0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7401 -3.0085 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1090 -3.2106 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1089 -3.1911 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2869 -2.4594 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2866 -2.4364 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0196 1.5085 -0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0012 1.5302 0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8174 1.7539 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8234 1.7411 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1455 2.1952 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1515 2.1905 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6147 1.0430 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6214 1.0678 0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4742 1.6794 -2.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4815 1.7593 2.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3513 1.5792 1.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3566 1.5158 -1.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6119 2.3697 -1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6185 2.4156 1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9685 2.4489 1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9739 2.4013 -1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7805 2.1130 -2.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7877 2.2008 2.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1827 1.8361 2.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1874 1.7308 -2.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4888 2.2702 2.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4936 2.1728 -2.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 0.1449 -0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1881 0.1553 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9312 0.7046 -0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9295 0.7222 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2877 -0.0657 1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 -0.0613 1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1386 -3.8444 -1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2981 -3.8399 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1478 -4.2951 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1480 -4.2755 0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2370 -2.9863 -0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2382 -2.9568 0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2898 -0.9113 -0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2851 -0.8884 0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8349 1.4825 -2.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8463 1.5968 2.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3379 1.2429 1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3432 1.1717 -1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6294 2.7080 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6360 2.7609 1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9929 2.7889 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9982 2.7465 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1534 2.2521 -3.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1613 2.3788 3.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8102 1.6974 3.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8143 1.5532 -3.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1355 2.4701 3.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1398 2.3399 -3.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 2 0 0 0 0 2 36 2 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 51 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 52 1 0 0 0 0 5 11 2 0 0 0 0 5 15 1 0 0 0 0 6 12 2 0 0 0 0 6 16 1 0 0 0 0 7 19 1 0 0 0 0 7 35 1 0 0 0 0 7 63 1 0 0 0 0 8 20 1 0 0 0 0 8 36 1 0 0 0 0 8 64 1 0 0 0 0 9 15 2 0 0 0 0 9 17 1 0 0 0 0 10 16 2 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 21 2 0 0 0 0 13 23 1 0 0 0 0 14 22 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 19 2 0 0 0 0 17 53 1 0 0 0 0 18 20 2 0 0 0 0 18 54 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 23 24 2 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 2 0 0 0 0 25 59 1 0 0 0 0 26 28 2 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 29 31 1 0 0 0 0 29 35 1 0 0 0 0 29 37 2 0 0 0 0 30 32 1 0 0 0 0 30 36 1 0 0 0 0 30 38 2 0 0 0 0 31 33 1 0 0 0 0 31 39 2 0 0 0 0 32 34 1 0 0 0 0 32 40 2 0 0 0 0 33 41 1 0 0 0 0 33 43 2 0 0 0 0 34 42 1 0 0 0 0 34 44 2 0 0 0 0 37 45 1 0 0 0 0 37 65 1 0 0 0 0 38 46 1 0 0 0 0 38 66 1 0 0 0 0 39 47 1 0 0 0 0 39 67 1 0 0 0 0 40 48 1 0 0 0 0 40 68 1 0 0 0 0 41 45 2 0 0 0 0 41 69 1 0 0 0 0 42 46 2 0 0 0 0 42 70 1 0 0 0 0 43 49 1 0 0 0 0 43 71 1 0 0 0 0 44 50 1 0 0 0 0 44 72 1 0 0 0 0 45 73 1 0 0 0 0 46 74 1 0 0 0 0 47 49 2 0 0 0 0 47 75 1 0 0 0 0 48 50 2 0 0 0 0 48 76 1 0 0 0 0 49 77 1 0 0 0 0 50 78 1 0 0 0 0 M END > 2832140 > 1.2 > 4 21 34 25 13 23 26 3 33 15 27 28 14 35 8 30 5 18 32 1 29 20 7 16 31 12 36 2 24 17 10 19 22 9 11 6 > 74 1 -0.57 10 -0.15 11 0.13 12 0.13 13 0.05 14 0.05 15 0.23 16 0.23 17 -0.15 18 -0.15 19 0.12 2 -0.57 20 0.12 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.09 3 0.03 30 0.09 35 0.54 36 0.54 37 -0.15 38 -0.15 39 -0.15 4 0.03 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 -0.15 46 -0.15 47 -0.15 48 -0.15 49 -0.15 5 -0.57 50 -0.15 51 0.27 52 0.27 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.37 64 0.37 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.55 70 0.15 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 -0.55 9 -0.15 > 8 > 17 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 7 donor 1 8 donor 3 3 5 11 cation 3 4 6 12 cation 5 3 5 9 11 15 rings 5 4 6 10 12 16 rings 6 10 16 18 20 26 28 rings 6 13 14 21 22 23 24 rings 6 29 31 33 37 41 45 rings 6 30 32 34 38 42 46 rings 6 31 33 39 43 47 49 rings 6 32 34 40 44 48 50 rings 6 9 15 17 19 25 27 rings > 50 > 0 > 0 > 0 > 0 > 0 > 1 > 28 > 002B370C00000004 > 161.6971 > 86.55 > 10168742 298 12895065228527780177 10533779 1 18410857663446397638 10533779 47 14490185021733682042 11421887 45 18340477945717554488 12559415 43 18130503133379869440 13553643 46 17967250926944659612 20105231 36 8862940576414376755 21362267 313 18334856113934451842 44280117 145 18340490092798281863 44389302 135 11818997383769556817 > 987.35 73.87 4.51 1.97 0.23 1.92 -0.14 -97.46 -2.02 -0.13 -0.08 0.15 -2.3 3.57 > 2272.174 > 508.3 > 2 5 10 $$$$