68051290 -OEChem-04232403173D 71 75 0 1 0 0 0 0 0999 V2000 -5.3695 2.1674 0.8347 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1940 -2.0457 0.2918 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7609 0.8799 -2.6255 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3253 -0.2488 -0.6579 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0565 1.9213 0.5253 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9238 -3.3585 0.8749 N 0 0 1 0 0 0 0 0 0 0 0 0 7.9726 -2.4020 -2.1114 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 2.3921 0.6517 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9878 3.8890 0.6125 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7904 -1.1255 0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4821 -2.5098 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1896 0.5256 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4948 -0.1492 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3080 -1.0757 -0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 2.5799 0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0694 -0.4284 -0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9426 -1.3710 -2.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7736 -0.2604 -0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6284 1.7852 0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9751 -1.4143 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0810 -4.7729 0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4949 0.5543 -1.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0647 -0.2159 0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1555 -0.5095 1.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7707 0.4407 0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3957 -1.1438 1.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2340 1.0308 -0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0217 2.9016 0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8479 -2.0713 -0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8108 1.9387 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5107 -3.0445 1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4311 0.7824 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2223 1.8307 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0340 0.6846 -1.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3403 4.0929 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5667 -5.6732 1.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0106 2.2846 0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8223 1.1387 -1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5209 -1.1882 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8967 -0.6738 0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4246 -2.9353 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8168 -2.4498 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5565 -0.1472 -1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1850 -1.7179 -2.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3812 -0.4511 -2.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0153 -0.0365 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1615 -1.2604 -0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1471 -4.9940 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5771 -5.0179 -0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0776 -1.3006 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7176 -0.2995 2.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0803 -0.2327 0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9056 -1.4186 2.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5310 -3.3031 -1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0790 2.6774 0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6193 3.3090 1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6334 -2.8317 -0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3565 -1.1116 -1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3471 -1.9801 1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8866 -3.3235 0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1224 -3.5459 1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2220 0.5985 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0670 1.7868 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5164 0.7705 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0299 0.0651 -2.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7587 5.0885 0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8832 -6.7050 1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9669 -5.3841 2.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4738 -5.6856 1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0147 2.9059 1.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9115 0.8773 -1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 20 1 0 0 0 0 2 29 1 0 0 0 0 3 22 2 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 4 22 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 28 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 6 31 1 0 0 0 0 7 17 1 0 0 0 0 7 29 1 0 0 0 0 7 54 1 0 0 0 0 8 19 1 0 0 0 0 8 30 1 0 0 0 0 8 56 1 0 0 0 0 9 15 2 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 23 2 0 0 0 0 13 16 2 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 20 2 0 0 0 0 15 19 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 32 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 25 2 0 0 0 0 20 26 1 0 0 0 0 21 36 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 24 26 2 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 33 2 0 0 0 0 27 34 1 0 0 0 0 28 35 2 0 0 0 0 28 55 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 37 2 0 0 0 0 30 38 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 37 1 0 0 0 0 34 38 2 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 M END > 68051290 > 1.4 > 1 50 124 141 27 104 152 150 83 148 121 149 153 112 126 116 132 103 26 81 42 101 129 84 111 130 67 118 45 127 151 102 93 13 54 48 69 63 56 92 156 143 120 61 110 31 20 49 80 138 68 70 139 28 99 117 147 71 37 72 3 4 114 35 62 64 10 142 82 119 157 21 136 96 17 128 123 34 75 44 135 43 65 86 52 57 36 33 60 146 18 97 51 85 32 158 78 55 6 131 38 47 58 107 11 134 88 144 87 94 5 95 89 73 159 113 15 53 29 115 98 41 122 39 40 2 59 46 109 66 91 74 25 145 23 19 154 14 137 9 125 140 79 8 12 90 16 77 155 100 24 105 7 22 76 106 30 108 133 > 48 1 -0.19 10 0.3 11 0.27 12 -0.06 13 0.03 14 -0.14 15 0.14 16 -0.15 17 0.41 18 0.3 19 0.15 2 -0.36 20 0.08 21 0.27 22 0.54 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.09 28 -0.3 29 0.55 3 -0.57 30 0.1 31 0.27 33 0.19 34 -0.15 35 0.08 37 -0.15 38 -0.15 4 -0.66 43 0.15 5 0.33 50 0.15 51 0.15 52 0.15 53 0.15 54 0.36 55 0.15 56 0.4 6 -0.81 65 0.15 66 0.15 7 -0.9 70 0.15 71 0.15 8 -0.6 9 -0.57 > 10.8 > 13 1 2 acceptor 1 3 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 cation 1 8 donor 3 5 9 15 cation 5 5 9 15 28 35 rings 6 13 14 16 20 24 26 rings 6 2 7 14 17 20 29 rings 6 27 30 33 34 37 38 rings 6 5 12 15 19 23 25 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 040E615A00000001 > 118.2432 > 66.119 > 10 15 10159694698650299764 10050765 1 18337673138720662585 10119406 146 18411981361000719583 10864689 126 18334287661504736637 11387372 6 18410009975275246055 11505856 67 15070005769026792845 117089 54 18341335590572886655 12539747 164 18055648226487935256 12655364 131 16845299324304726159 13008946 119 17266371836426704120 1361 4 18266176321477207777 1361 87 18409727378726365375 13782708 43 18334856151343724592 13811026 1 18342172263951556722 13947930 73 18342174509444473926 14028597 1 13973686100805347207 14340393 91 18335426810985138210 14444916 359 18333733503814087899 15082195 135 17824550892302724084 15230672 131 18260539010188955995 15274700 232 18198070184048537990 15392192 29 18199764569714580832 15510800 12 18273498957644834614 15530120 55 17169283721708812558 16991971 28 18342740685640799396 19053607 189 10591772008422898050 19301676 85 17832415776908830083 19611394 137 18412832399516186958 21267235 1 18272086067643718212 229767 8 18192437595883952947 23559900 14 18265603468189616737 23576562 1 17967537904143981860 25025965 108 17703491243612321039 3383291 50 18201993331144680311 4073 2 18190736638827054873 437795 150 18187656815988724235 4435113 14 18267028434847536551 4461854 278 17346595279657952510 484989 97 18336551616012930050 54039377 194 18201720618175235220 57307002 103 18198903802397211240 5758199 1 10809637991167089660 8863177 126 18335980977439970104 9962374 69 17917413372125030348 999808 66 18202283589038821631 > 733.12 26.34 5.44 1.64 13.99 4.82 0.78 20.56 7.86 -4.76 -2.65 0.87 0.68 4.66 > 1589.72 > 402.5 > 2 5 10 $$$$