70143883 -OEChem-05132402493D 60 64 0 1 0 0 0 0 0999 V2000 3.8722 -1.6530 1.2801 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7838 -1.9068 1.0925 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8128 -2.0174 -0.7965 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4946 -1.5696 -1.2249 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 0.1795 -0.0425 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0055 -2.0051 -2.2078 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9915 0.6350 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7878 0.2072 -0.8006 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3496 -0.5068 1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1865 0.8104 -0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0884 -1.1600 -1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6979 -1.7699 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3937 -0.4888 -1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 1.4012 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1029 -0.9974 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4982 1.9710 1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2552 1.9952 -1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6451 -1.1572 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7342 3.1347 1.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 3.1588 -1.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1798 -1.2046 -0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0916 -1.2609 2.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2307 3.7285 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5579 -1.3559 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2865 -1.4123 2.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1114 -1.4598 1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4753 -0.1621 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3266 -0.2004 -0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0712 1.0647 1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7742 0.9880 -1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5186 2.2531 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3699 2.2147 -0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7807 -1.4539 -1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7957 1.5621 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6748 0.9397 -1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5729 -0.6762 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2351 -0.2098 1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0916 1.0502 -0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0060 1.6454 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9337 -1.0630 -2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4212 -1.9819 -1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1077 -2.6254 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7419 -2.0531 0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4379 -0.8143 -1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2312 -0.3037 -2.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8921 1.5243 2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4382 1.5573 -2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5326 3.5790 2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 3.6193 -1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2384 -1.1355 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 -1.2222 2.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3651 4.6339 0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1781 -1.3975 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6999 -1.4901 3.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4141 1.1243 1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4382 0.9731 -2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2047 3.2083 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7182 3.1401 -1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1575 -1.5585 -2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2696 -2.8791 -2.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 15 2 0 0 0 0 3 33 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 33 1 0 0 0 0 6 59 1 0 0 0 0 6 60 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 34 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 9 12 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 17 20 2 0 0 0 0 17 47 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 19 48 1 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 22 25 2 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 26 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 33 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 30 32 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 70143883 > 1 > 1 110 34 142 43 85 152 105 101 32 51 74 91 40 36 151 61 42 44 141 131 148 64 118 27 71 117 69 122 52 89 146 99 135 46 55 139 120 144 103 78 70 47 100 145 83 77 33 72 150 10 30 87 98 149 153 115 38 19 126 112 37 106 35 133 57 26 6 128 107 58 138 79 130 114 21 23 28 88 39 68 121 53 86 94 147 60 7 97 129 31 109 9 119 50 96 65 137 80 67 63 111 20 136 93 116 134 54 41 92 75 29 81 4 25 24 132 22 108 56 95 45 82 66 73 123 140 127 48 62 18 90 15 125 5 113 76 8 59 102 2 124 11 143 104 16 14 12 84 49 17 3 13 > 45 1 -0.2 11 0.27 12 0.27 13 0.27 14 0.12 15 0.54 16 -0.15 17 -0.15 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.1 27 0.1 28 0.09 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.54 4 -0.81 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.37 6 -0.8 60 0.37 8 0.3 > 8.2 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 6 14 16 17 19 20 23 rings 6 18 21 22 24 25 26 rings 6 27 28 29 30 31 32 rings 8 4 7 8 9 10 11 12 13 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 042E4F8B00000001 > 138.0528 > 40.597 > 10670039 82 18187933812067886150 10692045 39 10665216030345582672 10906281 52 18410299086513586315 11135609 187 18190176978286306148 11578080 2 17169804736403090437 11828532 37 18261401108471712930 12107698 1 18411699847200160470 12166972 35 17967538982064442508 12645989 146 18270409278821709798 12788726 201 18264482901908683363 13533116 47 17749944458565413858 1361 2 18200591539929270244 13782708 43 16271918342250440271 14251764 30 17275378815798179111 14347332 77 18269834208053769302 14787075 74 18259978288700750769 14840074 17 18342738550435301221 14910302 57 17560791105215033566 14931854 50 18334866030549526252 14955137 171 18200316644995028835 15021287 119 13254503258975336283 15183329 4 17561367292041084550 16067689 134 18120093879952479637 16067689 302 18120380015094559611 16994733 274 15574985114862585389 21304303 64 17675927573777921269 221357 26 18413393116682102340 23559900 14 18261393411653019452 23576562 1 18262786502477186495 34797466 226 18341055202317756470 4173938 77 17313968375567740972 46194498 28 18202005400666783750 5265222 85 17181943679128117052 53794403 172 17678466483396858188 6669772 16 17976813512763554648 > 656.29 16.34 3.39 1.8 2.05 2.94 0.07 -4.92 -8.02 1.49 0.33 0.42 -0.56 0.29 > 1425.558 > 359.3 > 2 5 10 $$$$