69752287 -OEChem-03292404163D 55 57 0 1 0 0 0 0 0999 V2000 -3.2744 -2.5333 -1.1300 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3694 -1.9137 1.2768 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3961 2.8388 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1427 0.3894 1.4550 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3499 0.3036 2.4835 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9038 1.7597 -1.1126 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1428 0.7966 -0.0917 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1405 0.4967 0.7997 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1551 0.1683 1.6389 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3058 0.4279 1.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1037 -0.6612 2.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6021 -0.4877 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6533 0.5213 1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7950 -0.8194 1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2366 -0.5699 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6949 -0.2128 -0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1571 1.8270 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3135 1.7405 1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4997 -0.3854 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5939 -1.8177 0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0727 -1.2686 -1.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4790 1.1000 -1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5453 1.8247 0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0787 -1.4697 -0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1959 -2.8850 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2346 -1.0118 -2.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6408 1.3569 -2.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4399 -2.7104 -0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1223 2.8939 -1.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0186 0.3011 -3.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2024 -0.3156 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7712 1.1786 1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 -0.4812 2.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 1.2442 2.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8721 -0.1926 3.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4896 -1.6652 2.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7400 -1.5669 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5915 -0.1085 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5547 1.2361 1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0235 0.9187 2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0978 0.7570 3.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8916 2.6065 1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6260 -2.0019 0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9632 1.9335 -0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3237 0.8773 -1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1074 2.7528 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0527 -1.3589 -1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6974 -3.8482 -0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7492 -1.8340 -3.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4722 2.3790 -2.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9172 -3.5378 -1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3644 0.5015 -3.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7715 2.6293 -2.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 3.0940 -2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5911 3.7788 -1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 14 2 0 0 0 0 3 17 2 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 4 39 1 0 0 0 0 5 9 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 17 1 0 0 0 0 6 29 1 0 0 0 0 6 45 1 0 0 0 0 7 19 1 0 0 0 0 7 23 2 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 18 23 1 0 0 0 0 18 42 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 20 43 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 22 44 1 0 0 0 0 23 46 1 0 0 0 0 24 28 1 0 0 0 0 24 47 1 0 0 0 0 25 28 2 0 0 0 0 25 48 1 0 0 0 0 26 30 1 0 0 0 0 26 49 1 0 0 0 0 27 30 2 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 52 1 0 0 0 0 M END > 69752287 > 1.4 > 1 71 77 17 94 134 132 133 128 15 68 109 136 38 119 142 66 45 102 58 147 82 151 19 42 146 91 67 4 30 21 98 112 141 115 27 59 97 135 47 60 70 23 31 137 104 149 40 120 125 43 155 37 116 16 28 138 64 72 11 103 69 107 10 36 156 2 96 57 123 106 51 95 89 114 14 158 157 65 90 26 101 154 79 99 25 74 126 113 144 152 84 48 127 140 22 85 122 124 108 55 29 13 131 9 75 61 105 34 81 80 44 63 24 7 53 150 93 143 62 86 110 148 8 39 139 35 130 46 12 129 118 92 52 33 100 76 73 18 3 145 153 6 78 83 50 87 111 117 54 88 56 20 121 32 5 49 41 > 43 1 -0.19 10 0.14 11 0.06 12 0.14 13 -0.14 14 0.57 16 -0.14 17 0.57 18 -0.15 19 0.31 2 -0.57 20 -0.15 21 0.19 22 -0.15 23 0.16 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.3 3 -0.57 30 -0.15 39 0.37 4 -0.73 40 0.36 41 0.36 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.99 50 0.15 51 0.15 52 0.15 6 -0.73 7 -0.62 8 0.36 9 0.27 > 10 > 10 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 donor 1 7 acceptor 6 15 19 20 24 25 28 rings 6 16 21 22 26 27 30 rings 6 7 13 15 18 19 23 rings > 30 > 1 > 1 > 0 > 0 > 0 > 1 > 4 > 042855DF00000001 > 68.3563 > 50.778 > 10670039 82 15647341792948023458 11552529 35 17129842062129772103 12156800 1 17471338008944125349 12422481 6 17701556012709754905 13135754 10 17604442782343161949 14251757 17 17821722810687462024 14251764 38 7997694258980336110 14840074 17 18202014204511041822 15537594 2 17988650687865641066 17357779 13 18334857186800023584 20511986 3 17489301979957332890 20554085 129 14548188554781527435 21033650 10 15575285259787531872 22182313 1 18113616777026523840 3737641 26 18343299250094709204 46194498 28 17969215814495247487 56638632 33 13898856548065236708 574716 61 17989198265783190762 5895379 119 15864345784514485926 > 578.45 10.88 2.84 2.7 3.46 0.34 -0.64 -3.23 0.51 2.28 -1.01 -3.47 0.08 1.72 > 1237.016 > 319.7 > 2 5 10 $$$$