55869671 -OEChem-04262415463D 60 64 0 0 0 0 0 0 0999 V2000 2.9509 -1.9950 0.7316 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3596 -1.5671 1.6086 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6091 -1.0713 1.4504 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -1.6702 0.8943 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8527 0.1461 0.5094 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7425 -0.3054 -1.0964 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4169 -0.9006 2.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0443 -0.7985 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5959 -1.8400 2.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1360 -1.7255 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7537 -0.1992 1.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8026 1.6029 0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9113 -0.7813 0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0388 2.2296 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0202 -0.1397 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7269 1.0381 -0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5157 -1.5468 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0244 -1.3859 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4947 -1.3596 -0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9168 1.0270 -1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8777 -2.2558 -1.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6943 -1.3797 -1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4007 -0.1952 -1.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1205 0.8425 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0558 -0.4722 -2.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5304 -1.6777 -2.8296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9932 1.8231 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5967 2.1669 1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3475 2.3863 -1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5544 3.0739 1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3052 3.2932 -1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9086 3.6370 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7714 0.1385 2.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0033 -1.1302 3.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7944 -0.9463 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2940 0.2448 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2801 -2.8864 2.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3725 -1.6657 2.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5506 -1.4334 -1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8008 -2.7667 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5181 0.8375 1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0498 -0.2375 2.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8878 2.0108 0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7757 1.7848 1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6673 2.7284 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7546 2.9438 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9754 -2.2937 -0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4623 1.9446 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3645 -3.2075 -1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0842 -2.3246 -1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5263 0.4780 0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9480 1.3536 -0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3307 -0.2311 -2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6228 0.2724 -2.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6102 -2.0946 -3.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0894 1.7344 2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6478 2.1398 -2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2445 3.3403 2.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8034 3.7331 -1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0967 4.3427 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 17 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 18 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 14 16 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 19 2 0 0 0 0 16 20 2 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 21 26 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 53 1 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 30 32 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 55869671 > 1.4 > 1 23 70 74 73 79 98 82 52 13 39 88 17 31 69 86 53 16 85 80 96 64 58 11 90 14 81 65 61 24 91 84 94 8 75 92 19 51 68 101 97 27 60 95 45 15 42 99 38 48 33 28 47 35 30 57 41 32 50 2 43 21 71 62 76 87 54 3 44 6 63 36 72 37 66 78 40 56 34 49 10 55 9 26 46 93 4 100 29 83 59 25 20 18 67 77 12 5 22 89 7 > 44 1 -0.57 10 0.3 11 0.33 12 0.3 13 0.57 14 0.14 15 0.12 16 -0.14 17 0.71 18 -0.24 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.4 25 -0.3 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.81 30 -0.15 31 -0.15 32 -0.15 4 -0.66 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.05 60 0.15 7 0.27 8 0.27 9 0.3 > 8.8 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 6 cation 5 5 12 14 15 16 rings 5 6 18 21 25 26 rings 6 15 16 19 20 22 23 rings 6 27 28 29 30 31 32 rings 6 3 4 7 8 9 10 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 035480E700000001 > 86.4483 > 45.759 > 10 15 14851599982098060975 10429389 16 18196948690544954222 10454371 7 18412551994086410404 10670039 82 18334858316434496528 10871710 139 18261944143099671517 11477941 20 18342733044108412100 13627167 48 18114175281456523062 13761468 95 18125446302297451897 13782708 43 17203321256209790654 14910302 57 17417512713985625003 14931854 50 18261659433748583485 15183329 4 18410857634146725558 15274700 21 17095814329978000249 16994733 274 15648435773353651413 19958102 18 17704065218345591070 23516275 100 18049144859849767724 255183 451 17766828800098965087 3552219 110 16880227596041063643 3610482 184 18337122154756728068 4058900 60 17967819323613619858 437795 70 18410296900190954044 437795 83 18263375831872423532 484985 159 12967121688953148921 497634 4 17131836507872150643 50677037 204 18259990379414484852 508706 21 18187366545150638744 5104073 3 8285916810523943396 531348 171 18131354063850805806 5364581 5 11603125884510073710 5937810 71 17096957813692040516 6608658 132 18334849502660711973 7237137 82 18272368659242860608 > 626.88 17.48 3.55 2.3 28.97 3.03 -0.06 -0.57 -10.99 -3.97 -0.11 -2.04 -1.14 -0.61 > 1364.898 > 340.7 > 2 5 10 $$$$