69689129 -OEChem-04252402253D 76 80 0 0 0 0 0 0 0999 V2000 -6.8893 0.8606 -0.8937 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6371 1.6417 -0.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1272 -0.6220 1.4792 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7558 0.8510 -0.0586 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 -1.0728 -2.1408 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4628 -0.1712 -1.4566 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 -2.3329 -0.6811 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0698 -3.5953 0.7875 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9858 0.6702 -1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7977 -0.5502 -0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0477 1.7133 -1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 -0.1723 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0445 2.0535 -0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1787 0.2102 -2.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0265 1.2580 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7393 1.1871 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1463 0.7024 1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8218 2.3444 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7943 0.1217 1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2401 -2.2745 -2.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 -1.2000 -1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0610 1.2332 2.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7368 2.8754 0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 2.3197 1.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8196 0.0091 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7387 -0.7584 2.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7892 -0.9835 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7083 -1.7510 2.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5946 -0.2873 -0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8771 -2.4168 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8548 -1.4261 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7336 -1.8637 1.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5502 0.7259 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 -1.5366 0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9708 0.6732 -1.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7329 0.6234 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9794 -0.5090 0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4953 2.6752 0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2457 -1.2255 0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1646 -1.3393 -0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3567 -1.0027 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6123 1.3244 -2.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5712 2.6380 -1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3695 0.1557 1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3726 -1.0929 0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7631 2.7763 -0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5299 2.5440 0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5663 0.9376 -2.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8583 0.1179 -3.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2605 2.1205 0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2599 1.3924 1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3806 -0.1840 1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7434 2.8040 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1113 -2.0330 -3.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5756 -2.9339 -1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4600 -2.8320 -3.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1685 0.7896 3.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3568 3.7207 0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5732 2.7291 2.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9457 -0.6833 2.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6139 -1.1317 -0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6650 -2.4364 3.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4880 -2.6372 1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 1.6193 -1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2561 -2.4055 1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8700 1.4352 -2.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9395 0.8403 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9146 -0.3003 -2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0047 -3.9768 0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3109 -4.2664 0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2887 3.4097 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5955 2.2689 1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5274 3.1748 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0129 -2.2564 0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5370 -0.6477 -0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0835 -1.2372 1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 35 1 0 0 0 0 2 36 1 0 0 0 0 2 38 1 0 0 0 0 3 37 1 0 0 0 0 3 39 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 14 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 21 2 0 0 0 0 6 29 1 0 0 0 0 7 21 1 0 0 0 0 7 30 2 0 0 0 0 8 30 1 0 0 0 0 8 69 1 0 0 0 0 8 70 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 22 1 0 0 0 0 17 52 1 0 0 0 0 18 23 2 0 0 0 0 18 53 1 0 0 0 0 19 25 1 0 0 0 0 19 26 2 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 22 24 2 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 27 32 1 0 0 0 0 27 61 1 0 0 0 0 28 32 2 0 0 0 0 28 62 1 0 0 0 0 29 31 1 0 0 0 0 29 33 2 0 0 0 0 30 31 1 0 0 0 0 31 34 2 0 0 0 0 32 63 1 0 0 0 0 33 36 1 0 0 0 0 33 64 1 0 0 0 0 34 37 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 36 37 2 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 M END > 69689129 > 1.2 > 1 30 148 194 174 18 156 73 198 68 147 99 217 180 197 163 207 51 38 100 193 123 140 66 97 135 138 168 191 69 178 58 115 157 87 203 182 213 120 162 181 74 133 114 117 32 212 149 89 173 118 189 109 154 121 187 211 201 177 25 199 63 167 46 216 130 224 39 155 145 215 206 209 186 142 112 171 81 144 61 122 88 214 195 202 103 107 52 223 161 104 132 110 220 166 24 200 141 57 34 165 153 151 105 67 56 101 210 102 5 79 192 126 93 59 76 31 159 48 64 20 143 65 80 41 152 85 134 139 222 116 27 175 33 169 205 15 94 176 184 71 160 55 26 75 82 131 8 179 190 164 54 137 4 10 49 136 183 7 92 98 221 72 95 43 23 111 185 37 47 188 127 44 208 2 125 108 53 225 42 219 172 113 22 19 62 196 146 204 77 158 119 90 91 86 60 9 40 17 96 106 3 45 21 14 35 129 170 150 6 128 28 124 11 70 16 13 218 29 12 84 50 78 83 36 > 49 1 -0.36 12 0.27 13 0.27 14 0.37 15 -0.14 16 0.41 17 -0.15 18 -0.15 19 -0.14 2 -0.36 20 0.37 21 0.72 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 0.31 3 -0.36 30 0.41 32 -0.15 33 -0.15 34 -0.15 35 0.28 36 0.08 37 0.08 38 0.28 39 0.28 4 -0.81 5 -0.84 52 0.15 53 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 69 0.4 7 -0.62 70 0.4 8 -0.9 9 0.14 > 10.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 8 donor 4 5 6 7 21 cation 6 15 17 18 22 23 24 rings 6 19 25 26 27 28 32 rings 6 29 31 33 34 36 37 rings 6 4 9 10 11 12 13 rings 6 6 7 21 29 30 31 rings > 39 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 04275F2900000001 > 174.4399 > 55.859 > 10 15 18341335564760397676 10162869 55 17418091032465973325 11828532 37 16444207467810865369 12035758 1 18131632287536766337 13726171 33 17344904347097154328 13782708 43 18334301937802208771 13811026 1 18261112971694654227 14114211 68 18339376244800845268 14840074 17 17418094299754781536 14849402 71 17059778930993493705 15297060 5 16774070770513389630 16090146 7 15410342164174741119 18365409 1 15912750812937623269 19319366 153 18340760473552154782 23559900 14 18040437690414680389 24771293 8 16487256568931289081 3178227 256 18201443605231545561 350125 39 17989199391375826733 4339292 15 14056991691186521466 4340502 62 18334861610690360238 437795 51 18271809059759764248 6086070 43 16915941962635567971 6201320 82 15337408320722670634 9689198 14 13326857733958394435 > 760.09 21.95 2.91 2.16 16.43 0.26 -0.41 4.75 9.33 -2.72 0.37 1.96 0.5 1.96 > 1650.836 > 414.2 > 2 5 10 $$$$