70231913 -OEChem-04182411413D 47 50 0 1 0 0 0 0 0999 V2000 9.0394 1.0255 -0.2622 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.9301 -0.4338 -1.8192 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9012 -2.4050 -0.7696 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8795 1.4283 1.1694 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7988 1.4581 -1.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2831 -2.0716 0.1579 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8365 3.4118 -0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6603 -0.6573 0.2182 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2016 0.9737 0.2865 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8822 0.7520 0.5316 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1326 -0.0236 1.2249 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4699 -0.2914 0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9686 -0.8595 0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2849 -0.3626 2.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4131 0.2036 -0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1640 2.0783 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6821 -0.3465 0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6523 -1.1279 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8437 2.1276 -2.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9363 -2.3806 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2561 -2.8025 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8102 -1.3001 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3645 -0.2588 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0293 -0.4868 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1890 -1.0243 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7031 -0.4259 -0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4196 1.5947 0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9615 1.4572 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3698 0.7471 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2920 0.2425 1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7265 -1.3570 0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5085 -1.4254 2.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3680 -0.1350 3.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0929 0.2195 3.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4667 0.6270 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5505 2.9607 -2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1649 1.4509 -3.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8518 2.5205 -2.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 -3.0569 -0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5316 -3.7713 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3766 3.8817 0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0565 3.9780 -0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7811 0.2683 0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2701 -2.0023 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1482 -1.2953 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5082 2.5798 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 2.4550 1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 15 2 0 0 0 0 3 22 2 0 0 0 0 4 11 1 0 0 0 0 4 16 2 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 6 13 2 0 0 0 0 6 21 1 0 0 0 0 7 16 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 18 1 0 0 0 0 8 22 1 0 0 0 0 8 43 1 0 0 0 0 9 23 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 24 1 0 0 0 0 10 28 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 17 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 25 2 0 0 0 0 25 44 1 0 0 0 0 26 29 1 0 0 0 0 26 45 1 0 0 0 0 27 29 2 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 70231913 > 0.8 > 2 91 154 185 84 203 29 48 193 190 140 106 174 63 181 96 192 120 198 132 167 183 137 28 94 44 189 34 152 102 62 175 97 75 50 155 119 191 187 121 114 201 135 156 158 80 122 128 107 164 146 138 196 133 72 199 71 87 194 151 8 109 148 43 126 177 76 79 180 179 20 188 85 17 100 101 153 14 171 141 25 159 125 45 143 182 108 41 117 195 68 78 113 53 170 184 73 178 98 99 69 111 70 144 51 95 115 4 21 66 82 150 129 22 118 105 186 112 104 40 168 124 90 165 38 52 197 202 39 88 59 163 147 57 204 160 83 89 110 93 23 116 60 10 169 19 27 54 12 136 49 9 32 77 56 162 157 58 161 24 149 200 31 139 26 35 47 86 64 55 166 173 67 65 61 172 81 142 127 145 18 131 1 37 92 15 134 130 103 176 7 6 123 13 33 36 74 30 3 46 11 16 5 42 > 38 1 -0.12 10 -0.62 11 0.39 12 0.06 13 0.17 15 0.57 16 0.56 17 -0.15 18 0.12 19 0.3 2 -0.57 20 -0.15 21 0.16 22 0.62 23 -0.2 24 0.19 25 -0.11 26 -0.15 27 -0.3 28 0.4 29 0.12 3 -0.57 35 0.15 39 0.15 4 -0.7 40 0.15 41 0.4 42 0.4 43 0.37 44 0.15 45 0.15 46 0.15 47 0.06 5 -0.42 6 -0.62 7 -0.85 8 -0.55 9 0.29 > 4.6 > 10 1 2 acceptor 1 3 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 9 10 28 cation 5 9 23 26 27 29 rings 6 4 5 11 12 15 16 rings 6 6 13 17 18 20 21 rings 6 9 10 23 24 25 28 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 12 > 042FA76900000002 > 81.1405 > 50.853 > 10 15 18260270767631639146 100830 39 18410856581346760650 10411042 1 17835804475792358251 10554248 39 17775012280581278948 10577160 183 17417805116150740030 10670039 82 18412823573062799800 10763959 59 18334575767937794052 11089746 13 17132116857836409698 12082328 90 15985110708053194774 12166972 35 13398625074317826194 12596602 18 16081378504563536560 13782708 43 11095887043212409030 13911987 19 18272645724005485319 13941219 33 8142089788493293197 14856354 85 15719399450972455242 14950920 106 13696172681875081101 15142383 8 18113896066656028364 15183329 4 18273215296740526498 15461852 350 17775004639317683030 1577012 14 17417819409310991442 17093844 174 16515402988628645737 17780758 139 11818994063500802463 18643901 69 13110956536192341493 20281389 69 18408606963735210034 21033648 144 18272094881132848783 21033648 29 18041569035817717567 21033650 10 14548470089234171931 21150785 3 16630525154913514126 21279426 13 18272098175989884806 21315763 191 9655571946257575323 21709351 56 18201155554965736398 22288116 15 16415474991161603308 22956985 138 16816045980003222731 23081809 10 16774085033941387514 23559900 14 17917146208274385330 2838139 119 18343864411750741160 335352 9 18202289126554393476 4015057 19 17203041988645563578 4169191 19 18343871004921062546 437795 83 18342454807547890940 4938544 92 16370720422804545759 497634 4 17489870432507632329 5372103 7 17387954414907279693 59755656 215 18343589521518006254 6328613 192 18334582386656451044 9953998 17 11386360443874123686 > 552.07 21.47 2.65 1.44 35.82 0.37 0.15 10.68 -2.55 -2.89 -0.63 -3.18 0.35 1.61 > 1206.918 > 299.5 > 2 5 10 $$$$