67417419 -OEChem-05092409163D 53 55 0 0 0 0 0 0 0999 V2000 -2.4709 3.5347 -0.2803 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6193 0.2475 -4.0425 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9952 0.5940 3.5487 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0041 1.4183 2.8716 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5089 2.3135 -0.0898 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2682 -1.7362 0.2818 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4055 -2.4084 0.1265 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0903 -2.0540 0.1949 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9834 2.5493 2.4258 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0438 -4.1520 0.8996 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5449 -0.7087 -0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6191 1.2173 -0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 0.3315 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 3.4297 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8684 -1.1749 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1618 -0.0026 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4430 3.6804 1.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8828 2.4397 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7832 1.2651 -1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9425 -0.7371 -1.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1288 -2.5521 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0325 -1.1272 -1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6764 1.3434 -1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4897 0.0928 -1.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1173 -2.8952 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2072 0.2745 -2.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0714 0.3869 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0744 1.3148 -2.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 -3.8227 0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2045 -4.5857 1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2146 1.5232 2.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 4.3255 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3416 3.1961 -0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3006 -0.0298 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1014 4.5322 1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5469 3.9111 2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 1.4104 -0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9668 -1.8546 1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1535 2.2050 -1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2748 -1.5487 -2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5917 -2.0336 -1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1185 -3.1290 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3490 2.1613 -0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3953 0.1297 -2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3302 0.3178 1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -0.4274 1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6110 1.3290 1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2838 2.1060 -3.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3233 -4.2105 1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9901 2.4964 2.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 -5.5975 1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0492 -0.5383 -4.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4640 -0.1450 3.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 26 1 0 0 0 0 2 52 1 0 0 0 0 3 31 1 0 0 0 0 3 53 1 0 0 0 0 4 31 2 0 0 0 0 5 14 1 0 0 0 0 5 18 1 0 0 0 0 5 37 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 6 38 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 0 0 0 0 7 42 1 0 0 0 0 8 21 2 0 0 0 0 8 25 1 0 0 0 0 9 17 1 0 0 0 0 9 31 1 0 0 0 0 9 50 1 0 0 0 0 10 25 2 0 0 0 0 10 30 1 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 23 1 0 0 0 0 13 27 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 22 2 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 19 24 2 0 0 0 0 19 39 1 0 0 0 0 20 26 2 0 0 0 0 20 40 1 0 0 0 0 21 29 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 28 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 26 28 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 30 2 0 0 0 0 29 49 1 0 0 0 0 30 51 1 0 0 0 0 M END > 67417419 > 1.4 > 2 116 17 77 66 91 158 113 94 93 149 84 125 150 127 45 157 89 119 128 110 3 142 123 79 122 137 30 135 118 68 60 145 147 28 9 117 134 80 75 46 104 141 140 105 57 111 112 95 139 155 74 98 50 81 146 37 24 12 49 43 5 14 35 120 59 114 10 15 131 115 124 76 138 102 82 1 31 36 67 132 100 130 107 58 156 33 78 108 40 23 65 121 63 96 129 38 83 85 56 109 20 136 4 159 97 152 103 72 88 62 154 151 53 144 52 90 92 32 86 39 47 7 16 143 69 87 41 133 26 126 148 8 99 61 29 25 13 101 55 71 64 51 6 11 22 70 106 54 27 73 48 18 153 34 44 21 19 42 > 46 1 -0.57 10 -0.62 11 0.1 12 0.09 13 -0.14 14 0.3 15 0.1 16 -0.15 17 0.3 18 0.54 19 -0.15 2 -0.53 20 -0.15 21 0.41 22 -0.15 23 -0.15 24 -0.15 25 0.72 26 0.08 27 0.14 28 -0.15 29 -0.15 3 -0.65 30 0.16 31 0.78 34 0.15 37 0.37 38 0.4 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.4 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.73 50 0.37 51 0.15 52 0.45 53 0.5 6 -0.6 7 -0.6 8 -0.62 9 -0.73 > 10 > 12 1 1 acceptor 1 2 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 1 9 donor 3 3 4 31 anion 4 7 8 10 25 cation 6 11 13 20 23 26 28 rings 6 12 15 16 19 22 24 rings 6 8 10 21 25 29 30 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 224 > 0404B54B00000002 > 92.7944 > 60.899 > 10032420 55 18269538563695301684 10708813 3 16899048665958684730 11370993 70 18187074057587397239 12156800 1 17467055780479102256 13615921 28 17480268224972508950 13617811 41 18261375747312673773 14068700 675 17908686355172853434 20600515 1 18340780341886035436 20715895 44 17751060437339837565 20764821 26 18120360214978359175 22749437 52 18040999539901685967 23419403 2 17410791558139361890 3493558 16 18194954159209645186 35225 105 16982129001414466753 469060 322 17320184026220001571 > 584.6 6.32 5.42 3.17 2.24 3.51 0.13 -1.22 -4.12 0.97 3.29 -2.2 -1.88 0.02 > 1250.714 > 319.3 > 2 5 10 $$$$