60194041 -OEChem-04182402033D 78 82 0 1 0 0 0 0 0999 V2000 5.6324 -1.8886 -2.1772 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 1.2176 0.9853 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6731 1.4063 -0.8837 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0124 5.2283 -1.2345 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5414 1.6319 -1.7507 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2735 1.7091 1.0794 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.0252 -1.4472 -1.8634 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8712 1.9014 -0.9902 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9538 1.2470 0.4170 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1459 1.1746 -1.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8813 2.0203 1.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8177 3.0096 -2.1502 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2403 1.9098 -1.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3667 -0.5191 -0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5914 0.8896 -1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5336 -1.2170 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5282 0.2112 1.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9223 -0.5816 1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2492 -2.5942 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9912 0.1046 2.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9303 -2.7058 -1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2206 3.8514 -0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9019 3.0312 -3.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 0.4053 1.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1558 2.7511 1.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9094 -1.1747 -3.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2676 -0.6605 1.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2316 -3.7582 0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4461 0.7241 3.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5948 -3.9242 -1.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8275 -0.1945 0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8964 -4.9839 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6958 -0.0478 3.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7870 0.6471 3.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5831 -5.0635 -1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6759 -0.7746 -0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0815 -0.1709 1.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7784 -1.3309 -0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1837 -0.7274 0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0323 -1.3071 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 2.9450 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 0.2097 0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0967 1.3383 -2.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0477 0.1041 -1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6501 1.8375 2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6826 3.0915 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9134 3.4338 -2.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 2.2731 -2.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9452 2.5930 -1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6706 0.9084 -1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0565 0.4624 2.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1641 -0.7591 1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2729 3.7330 -0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6105 3.6084 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8878 2.7281 -2.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6386 2.3700 -4.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0112 4.0430 -3.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8280 -0.3296 1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8188 0.4739 2.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0858 2.8371 2.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2009 2.5699 1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9005 3.7248 1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4404 -1.9568 -3.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3688 -0.2175 -3.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8505 -1.1812 -3.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4731 -3.7126 1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9946 -1.1915 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7533 1.2711 4.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3466 -3.9952 -2.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8809 -5.8830 0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7390 -0.1089 3.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3251 -6.0254 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1205 1.1290 4.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2661 5.7309 -0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7024 -0.8229 -0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2140 0.2777 2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1601 -0.7090 1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8904 -1.7404 -0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 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 34 1 0 0 0 0 29 68 1 0 0 0 0 30 35 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 35 2 0 0 0 0 32 70 1 0 0 0 0 33 34 2 0 0 0 0 33 71 1 0 0 0 0 34 73 1 0 0 0 0 35 72 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 39 40 1 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 M END > 60194041 > 1 > 1 37 21 18 34 56 32 36 2 16 33 8 35 38 15 49 10 27 25 11 4 51 42 47 19 17 40 20 13 3 55 52 14 45 39 31 58 6 46 5 57 48 7 43 53 44 22 24 28 54 26 29 30 12 50 23 41 9 > 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 0.19 39 -0.15 4 -0.68 40 -0.15 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 34 rings 6 19 21 28 30 32 35 rings 6 31 36 37 38 39 40 rings > 40 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03967CF900000001 > 123.704 > 50.837 > 10290309 65 18194690272171718430 10305334 12 17345770576632132467 10928967 22 18334010610434707346 11387372 6 17844830117709793974 11607047 403 18118684315177936553 12156800 1 16304340560831362529 12608794 3 18341625805955315453 13135754 10 17676779668992168425 13690498 29 18260831518788631876 14114206 34 16371266905515783140 14856354 85 17168152195494745792 14950920 106 17916586591194434538 15484559 13 16957285510594769973 20764821 26 17605563364880149258 22907989 373 13985202467241385995 3383291 50 18335126575743973607 5080951 261 17678712615340325268 508706 21 18338782482177302270 > 783.36 12.12 5.58 3.76 30.34 2.7 -1.16 4.24 -4.58 -5.44 4.02 -4.65 -1.56 1.62 > 1693.984 > 432 > 2 5 10 $$$$