68978922 -OEChem-05102422453D 55 57 0 0 0 0 0 0 0999 V2000 3.6570 -1.1695 2.1263 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5721 1.8321 -0.6491 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5454 0.4945 0.7686 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2507 -0.3279 -0.0325 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3789 -3.1602 -0.8887 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8899 -2.5866 0.5547 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0971 4.9771 -1.0939 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9203 0.0774 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3817 1.6219 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3994 -0.9046 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4991 -0.2030 1.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3580 2.9623 0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1196 0.2665 1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2738 -0.5155 -1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2906 -0.2762 0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9853 -2.2266 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1051 -0.6110 1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9328 0.3589 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7229 1.0486 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1795 -1.2835 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0440 1.3663 0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.9659 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7011 -1.4473 -1.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3095 0.6909 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6512 -0.2890 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4520 -1.3943 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2289 -2.7451 -1.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2122 4.0878 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2277 0.8784 -0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8291 -1.3323 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6048 0.9406 -0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4055 -0.1648 -0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9938 -0.3891 2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5654 0.9635 1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4679 1.4905 -0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1983 1.6054 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5427 2.9885 1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2842 3.0898 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9776 1.3113 0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6290 0.5091 -1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3149 -2.6017 0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2913 -1.6592 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0744 1.8631 1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8567 -2.3200 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3625 2.4036 0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1424 -1.7790 -0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3823 -1.1666 -2.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9186 -1.1964 0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5322 -3.5096 -2.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6826 1.7752 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4651 -2.1861 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0549 1.8485 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4777 -0.1165 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4952 -3.3734 0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8973 -2.6879 0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 24 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 4 48 1 0 0 0 0 5 16 1 0 0 0 0 5 27 2 0 0 0 0 6 26 1 0 0 0 0 6 54 1 0 0 0 0 6 55 1 0 0 0 0 7 28 3 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 13 1 0 0 0 0 12 28 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 2 3 0 0 0 13 39 1 0 0 0 0 14 23 2 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 22 2 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 23 47 1 0 0 0 0 25 26 1 0 0 0 0 25 29 2 0 0 0 0 26 30 2 0 0 0 0 27 49 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 30 32 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > 68978922 > 1.2 > 1 15 54 33 32 25 19 14 28 12 30 29 83 60 27 84 63 52 11 82 53 8 80 24 93 45 73 79 37 76 64 88 31 62 85 16 90 59 58 61 74 78 34 49 86 69 89 41 44 91 23 36 40 55 72 68 38 65 22 75 4 92 42 50 56 87 43 51 71 5 81 9 70 3 35 21 6 20 13 17 77 2 67 7 26 39 94 10 47 57 46 66 18 48 > 49 1 -0.57 10 -0.14 11 0.62 12 0.2 13 -0.14 14 -0.15 15 0.03 16 0.16 17 -0.18 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.54 25 0.12 26 0.1 27 0.16 28 0.36 29 -0.15 3 -0.66 30 -0.15 31 -0.15 32 -0.15 39 0.15 4 -0.55 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 0.37 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.4 55 0.4 6 -0.9 7 -0.56 8 0.44 9 0.3 > 10 > 10 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 acceptor 1 6 cation 1 6 donor 1 7 acceptor 6 15 18 19 20 21 22 rings 6 25 26 29 30 31 32 rings 6 5 10 14 16 23 27 rings > 32 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 041C88EA00000001 > 106.1019 > 50.75 > 10066227 49 17988644051661842399 10533779 1 15358848745956694254 11386260 185 18408042935682447644 11534866 41 11815893449153112436 11828532 37 18261124005718819102 12144600 37 18337112388481560499 12166972 35 18202566151439142232 14400156 188 10015045136352882820 14537116 161 18333453140838092764 150020 25 18334857217091764831 15183329 4 18339930308160897730 15336146 87 16226040085325181124 15510794 2 18343298154926028242 15840311 113 18261390092086470285 19301679 30 12391248080137600978 20105231 36 18410576180719406227 2026 5 17273701953851730326 21150785 3 17530685389940212931 21315759 40 17561366188360979867 21781051 124 18202283610519601703 21792965 169 18271540757084058368 23559900 14 18272367581955012872 23576562 1 17386299812667593407 3044373 193 18413390964481702156 4073 2 17677046975620343363 4258327 124 15430331229843922859 44317340 157 18271518822786337041 4625314 4 18409445900008269999 49967989 163 17604436331350322443 504579 68 17676491639895156043 54076057 255 16008757918318788820 9831232 110 18412827993016982166 > 621.9 31.14 3.61 1.37 39.84 3.91 0.08 -13.74 12.56 -8.58 1.5 -2.54 -0.37 2.24 > 1327.538 > 339.5 > 2 5 10 $$$$