53239962 -OEChem-04262414363D 73 77 0 0 0 0 0 0 0999 V2000 -8.3791 1.3625 -1.2760 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.6347 -4.6644 0.2903 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5950 -4.1996 -0.3023 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2628 -3.7584 1.7134 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 4.1713 1.2913 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8186 0.1087 0.5107 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1559 -2.5105 -0.5760 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7020 -3.4262 2.1114 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4997 0.1588 -2.7807 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7421 1.4932 -1.9349 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3994 1.0721 -0.5152 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8989 2.3906 -0.0145 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7682 1.0745 -0.3466 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2315 -3.4712 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0818 -2.6478 0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7756 -3.2895 1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -2.4671 1.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6370 -2.6851 -1.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5783 -2.0334 -2.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2215 -3.2497 3.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -0.5379 -2.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9446 0.8753 -1.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3979 2.1312 -0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4481 1.8534 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2918 2.9038 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4093 2.3690 1.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2695 3.4090 0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3085 3.1476 1.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 3.7286 0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9992 4.6236 0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3960 2.3876 1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6183 2.8363 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2796 4.1774 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6766 1.9415 0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6592 -0.0233 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1115 -2.3685 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2349 -1.2848 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4349 1.0839 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9603 0.1547 -0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4127 -2.1904 -0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8372 -0.9289 -0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6582 -3.7179 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8783 -4.5038 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 -3.3277 -0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5915 -3.6269 0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3157 -1.8818 0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2653 -2.3098 1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5420 -4.0541 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8006 -2.6231 2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9766 -1.4345 1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4954 -3.7456 -2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6472 -2.2216 -2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1530 -2.1802 -3.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5569 -2.5250 -2.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9934 -3.9967 3.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4261 -3.3974 4.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6532 -2.2539 3.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2644 -0.3599 -1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4270 -0.1338 -3.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0141 0.1082 -3.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2030 1.4812 -2.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5102 3.1094 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2114 2.1707 2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2686 3.5510 2.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7404 5.6691 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 1.6747 1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0034 4.8858 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8623 0.8913 0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5291 3.1010 -0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2431 -1.4946 0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1517 1.9601 -0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1112 -3.0211 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8501 -0.7897 -1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 42 1 0 0 0 0 3 42 1 0 0 0 0 4 42 1 0 0 0 0 5 27 1 0 0 0 0 5 29 1 0 0 0 0 6 38 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 60 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 61 1 0 0 0 0 11 22 2 0 0 0 0 11 24 1 0 0 0 0 12 32 1 0 0 0 0 12 38 1 0 0 0 0 12 69 1 0 0 0 0 13 35 1 0 0 0 0 13 38 1 0 0 0 0 13 71 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 21 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 62 1 0 0 0 0 26 28 2 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 28 64 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 33 1 0 0 0 0 30 65 1 0 0 0 0 31 34 2 0 0 0 0 31 66 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 35 37 1 0 0 0 0 35 39 2 0 0 0 0 36 37 2 0 0 0 0 36 40 1 0 0 0 0 36 42 1 0 0 0 0 37 70 1 0 0 0 0 39 41 1 0 0 0 0 40 41 2 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 M END > 53239962 > 1.4 > 1 133 68 7 75 112 146 154 143 141 82 33 5 61 98 140 74 40 142 114 159 103 52 80 96 62 139 149 87 155 106 158 31 147 92 56 81 124 69 148 10 111 122 113 94 65 55 34 22 83 127 59 101 157 128 86 12 64 77 105 35 120 9 123 109 134 49 48 37 73 102 108 153 88 100 129 118 70 51 21 46 15 151 145 107 50 63 150 72 30 57 156 138 117 8 79 131 66 14 116 110 16 121 28 67 38 25 125 91 19 45 137 32 95 85 160 43 126 27 42 99 104 135 20 115 39 6 130 53 93 29 84 54 11 78 3 23 119 132 152 18 71 2 60 97 13 41 144 36 89 17 136 90 44 4 58 47 24 76 26 > 55 1 -0.19 10 0.03 11 -0.57 12 -0.55 13 -0.55 14 0.27 15 0.27 16 0.27 17 0.27 18 0.27 2 -0.34 20 0.27 21 0.37 22 0.27 23 -0.15 24 0.23 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 0.08 3 -0.34 30 -0.15 31 -0.15 32 0.12 33 -0.15 34 -0.15 35 0.12 36 -0.14 37 -0.15 38 0.69 39 0.19 4 -0.34 40 -0.15 41 -0.15 42 1.16 5 -0.17 6 -0.57 60 0.4 61 0.27 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.37 7 -0.81 70 0.15 71 0.37 72 0.15 73 0.15 8 -0.81 9 -0.85 > 13.2 > 14 1 10 donor 1 12 donor 1 13 donor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 1 9 donor 4 9 10 11 22 cation 5 10 11 22 23 24 rings 6 23 24 25 26 27 28 rings 6 29 30 31 32 33 34 rings 6 35 36 37 39 40 41 rings 6 7 8 14 15 16 17 rings > 42 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 032C609A00000001 > 104.1923 > 71.244 > 10533779 1 11747222432290143526 10864689 126 18412265039321656725 11478447 62 17314786301414754586 117089 54 18202016412040147972 11973864 118 18334286553588616274 12013929 112 18041268874140494677 12120059 9 17988060254781003269 12661589 4 18342458119679117812 12975358 362 10591762052092542290 13383668 262 18409731764906352656 13553643 44 17899710230402327347 1361 4 18410574006669090016 13782708 43 18130793395295502533 15160629 35 8502368962283877730 15399244 9 18051693536840942251 15455200 100 17897711082235411146 15510800 12 18200881780734109725 16990366 60 18342454829201633656 19303781 99 18269538490880973348 19841028 212 18410289198860723488 20156587 161 17752755837157986730 2026 5 18129664235966977047 208703 8 18341325587841415484 21585483 132 18261393296147598138 23569914 152 12469194586035832024 24983565 74 18130221687661120375 42767 23 18261680289867101830 437795 139 18267303141166792240 50009960 94 18340190913363788364 50742298 180 18271522001442133230 636783 107 18335698321970226498 9831232 110 18267020733992481901 > 788.64 30.87 7.63 2.38 35.41 0.65 -0.26 43.46 -4.98 0.28 3.56 -7.93 1.73 -1.09 > 1706.192 > 433.3 > 2 5 10 $$$$