69556706 -OEChem-05092410133D 58 61 0 1 0 0 0 0 0999 V2000 -1.2644 -2.8857 1.1670 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6618 0.7421 1.1596 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6253 4.5689 -1.6689 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1094 -0.3686 -0.2790 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 -1.9341 -1.3612 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1969 0.2833 2.5212 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7215 -1.2532 -0.4553 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3814 2.0444 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2624 2.1288 -1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3767 3.1933 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0855 0.6917 -0.4324 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3709 3.5199 -1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6598 4.5422 -0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1790 0.5486 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3052 -1.6587 -0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4935 0.3288 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8723 0.6359 1.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2973 -2.5871 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4568 0.2043 1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9080 0.4976 2.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5002 -3.8817 -0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9514 -2.2591 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6334 -3.2028 -1.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6878 -4.2036 -1.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9785 -0.7454 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5998 -1.2589 1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5951 0.2682 -0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8375 -0.7591 1.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8328 0.7680 -0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4541 0.2543 0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2354 1.7778 0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9113 2.1787 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6593 1.8962 -2.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5254 1.3985 -1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 3.2284 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9365 3.0449 -1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5342 0.6141 -1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1150 3.5613 -2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9055 3.7065 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2194 4.7759 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3925 5.3278 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1641 5.4782 -1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4148 -0.2370 0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7712 0.2557 -0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8602 0.8007 2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4968 0.0322 0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7212 0.5563 3.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2589 -4.6481 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5765 -3.4023 -2.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8675 -5.2059 -2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3475 -0.8298 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1864 -2.0420 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1208 0.6768 -1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3177 -1.1622 2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2551 1.5549 -0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1930 2.0454 0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4536 1.4305 -0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6149 2.6804 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 42 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 4 43 1 0 0 0 0 5 15 1 0 0 0 0 5 23 2 0 0 0 0 6 19 2 0 0 0 0 6 20 1 0 0 0 0 7 22 1 0 0 0 0 7 25 1 0 0 0 0 7 51 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 44 1 0 0 0 0 17 20 2 0 0 0 0 17 45 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 24 2 0 0 0 0 21 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > 69556706 > 1 > 1 37 74 64 29 57 14 66 45 34 30 22 71 38 93 75 91 81 67 25 86 92 47 32 20 85 7 42 90 69 63 4 33 84 62 73 28 24 48 94 43 10 9 23 72 82 77 68 80 19 51 78 46 39 56 40 58 31 76 8 26 87 17 53 36 54 35 88 3 5 12 60 55 65 44 49 89 79 27 21 2 61 16 6 13 18 70 41 11 83 15 59 50 52 > 42 1 -0.57 11 0.51 12 0.27 13 0.27 14 -0.14 15 0.41 16 -0.15 17 -0.15 18 0.09 19 0.16 2 -0.36 20 0.16 21 -0.15 22 0.54 23 0.16 24 -0.15 25 0.12 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.9 30 0.08 31 0.28 4 -0.87 42 0.36 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.62 7 -0.55 > 9.2 > 13 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 6 25 26 27 28 29 30 rings 6 3 8 9 10 12 13 rings 6 5 15 18 21 23 24 rings 6 6 14 16 17 19 20 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 7 > 042559E200000001 > 101.5087 > 65.974 > 10483366 6 18193870144008016164 10838868 217 18265876098895286913 11297750 10 17980764836037434878 11763715 3 15900351869952116950 12403259 327 17458348592873545283 12422481 6 18268690754647243474 12633257 1 18187356683799855035 13583140 156 17387390540628351611 13726171 33 17899727779232256580 13751561 76 17972299730369202789 13965767 371 18270943718333775306 14020679 6 17750232672266223194 14117953 113 18410012109230433389 14725015 67 17975415711636319811 15064986 96 18335715982870037209 15081414 286 18339084787481414013 15420108 30 18051408775770501996 15775530 1 17763449622428943756 1601671 61 18410014377310340284 16110190 28 18188482605392914248 16988056 13 18338530629410443829 17980427 26 16126650849072589066 1979834 28 18413393129039483625 20587220 17 17489014939004348993 21033648 29 17916293004499867114 21133410 230 18052256194720289010 21639891 77 17548410411450942010 22182313 1 18265326205704690621 23559900 14 18338250258652096091 238918 7 18268972238129160846 474 4 18341337764290276231 5171179 24 17839167525025329742 5385378 56 18201439134155162643 550186 83 18040714775428178500 58260988 114 16374914913962678080 6176135 31 18268164209295831907 6371009 1 18125708231104429807 > 601.32 12.1 5.53 2.04 19.63 1.07 -1 4.32 -8.08 -3.37 4.43 -2.26 0.07 1.42 > 1294.765 > 326.2 > 2 5 10 $$$$