56557440 -OEChem-03292405453D 60 63 0 0 0 0 0 0 0999 V2000 6.8525 2.5689 0.0032 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9627 0.4854 -0.7890 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1205 0.1009 -0.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3019 -0.4390 0.4164 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5254 -0.6463 0.0659 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6030 0.4205 0.0472 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4336 -1.9814 -0.0459 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -3.3180 -0.1601 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6744 -1.7492 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5673 0.5924 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2221 -1.7469 0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1109 0.6725 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7041 -0.4689 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5101 0.6154 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9207 -0.7424 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9631 0.5813 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.3354 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5978 -0.9056 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7783 -2.0305 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8664 -0.2030 1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4041 1.3335 -0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7311 1.4842 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0006 -0.9825 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2105 -0.2350 0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7481 1.3015 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6514 0.5173 -0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1266 1.4162 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7625 0.1815 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2372 3.0651 1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7279 0.1141 -1.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8315 -0.3375 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7107 -2.0284 -0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2141 -2.5223 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0167 1.5799 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 0.3855 -1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1838 -1.6409 1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2032 -2.7259 0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3994 1.3945 -0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0582 1.0511 1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8070 -0.3896 -1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1505 -1.4353 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1135 1.6155 0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4312 0.4901 1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5334 -0.7946 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7094 1.9466 -1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2503 2.4599 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5242 -1.9335 -0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8575 -0.8656 1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0856 1.8891 -1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 -3.4374 -0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7193 -4.0978 -0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8130 3.9829 1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8662 2.3373 1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3534 3.2989 1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8116 0.0496 -1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4936 1.0447 -1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3942 -0.7459 -2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5531 -1.3945 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8926 0.0089 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8349 -0.2427 -0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 29 1 0 0 0 0 2 26 1 0 0 0 0 2 31 1 0 0 0 0 3 28 1 0 0 0 0 3 30 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 15 2 0 0 0 0 6 17 1 0 0 0 0 7 15 1 0 0 0 0 7 19 2 0 0 0 0 8 19 1 0 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 21 25 2 0 0 0 0 21 45 1 0 0 0 0 22 27 1 0 0 0 0 22 46 1 0 0 0 0 23 28 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 27 28 2 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 M END > 56557440 > 1 > 1 41 112 156 28 105 29 65 22 118 77 122 129 167 147 61 123 97 84 79 166 120 137 94 178 15 132 165 24 101 92 125 25 148 111 158 134 138 31 11 102 9 64 145 69 159 39 72 110 83 177 142 139 53 37 117 27 54 48 119 141 38 23 32 71 88 60 95 87 33 90 63 70 85 175 146 172 14 26 47 113 57 107 66 55 99 124 108 12 100 160 170 157 152 76 16 121 144 104 169 67 7 128 150 162 176 89 115 73 126 20 4 52 10 58 171 163 45 74 143 103 78 34 153 98 19 40 91 135 42 151 154 13 8 80 149 35 131 17 109 93 21 6 114 18 155 36 161 164 44 127 82 56 3 173 43 75 168 68 62 130 116 30 174 49 2 81 136 50 51 140 86 5 133 46 106 59 96 > 38 1 -0.36 10 0.27 11 0.37 12 0.37 13 0.27 14 0.14 15 0.72 16 -0.14 17 0.31 19 0.41 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.08 28 0.08 29 0.28 3 -0.36 30 0.28 31 0.28 4 -0.81 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.4 51 0.4 6 -0.62 7 -0.62 8 -0.9 9 0.27 > 8.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 8 donor 4 5 6 7 15 cation 6 16 20 21 24 25 26 rings 6 17 18 22 23 27 28 rings 6 4 5 9 10 11 12 rings 6 6 7 15 17 18 19 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 035EFF8000000001 > 130.0976 > 50.783 > 10 15 17894911828382044963 10050765 1 17974002848121379745 10299344 5 17703788111766909743 10391435 84 18186522133743348691 10411042 1 17979357453192356766 10835480 77 18410293635482656593 11135609 127 18340484586391264628 11315181 36 18342177753420940497 12013929 94 18271806870445125559 12089408 11 17561083593152022785 12522641 33 18060142016404844151 14117953 113 18335428967496466868 14118638 360 18272093734038587320 14142895 15 18412543241100810015 14251764 18 17846781793581893859 14251764 46 18410293605396675719 14294032 229 15194466135053959787 14849402 71 18201723981293260737 14856354 85 16558742426562494309 15183329 4 17418372489592823627 15247644 1 15195570091213049956 15461852 350 18201999963264801087 15510794 2 18040438785415134899 15840311 113 18412266160076454220 15849732 13 18260550022352838063 16120349 18 18412543223493893536 1754911 235 18343581837668578533 17686467 74 18114181952685711621 18335252 114 18131351917221576400 20157964 124 18412546487985594994 20721686 124 18202006504616863126 21150785 3 17704070690513266093 21362267 2 18341034303434987033 21362267 313 14924489863567683021 21792934 111 18187076244274396192 22224240 67 17822009809509177587 232437 2 18411700980971461951 246663 6 12967129419914731141 249057 3 16988838406567376309 255183 451 17700142007009503990 306946 40 17604136074749819965 3092352 35 17346882243560473743 335352 9 18411986862542290532 395649 100 18187644761307838531 4073 2 18188214302653808227 44280117 145 18333733542885310663 4874694 18 17967248711601767451 5283156 175 11458422436179874543 6201320 215 12901807400335157279 67123 10 18410855465462320263 9937071 3 9511465519904700956 > 595.45 34.71 2.28 0.91 49.93 0.16 -0.04 -12.57 -4.8 -5.41 0.33 0.17 -0.25 1.9 > 1278.006 > 329.3 > 2 5 10 $$$$