60580086 -OEChem-04262402253D 54 56 0 0 0 0 0 0 0999 V2000 2.5293 -1.6393 -1.0277 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0959 2.3396 -1.2188 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9045 -4.6238 -0.8230 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7473 0.4402 0.6850 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9846 -1.1605 -0.2040 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6182 1.1532 0.1732 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3963 -2.9638 0.0911 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6136 -0.2574 1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4997 0.7880 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2335 -1.5071 1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1185 -0.4620 -1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1583 1.6329 1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5718 -2.3540 -0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9316 2.0913 0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7248 1.4096 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0026 3.1983 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 1.8348 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8666 3.6235 -0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 2.9418 -0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8514 1.4322 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9702 0.5353 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9332 -0.8419 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0847 1.1163 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0108 -1.6383 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1623 0.3198 0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1254 -1.0575 0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0057 -2.7880 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8059 -3.5631 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0269 -0.5733 2.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4089 0.4073 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2916 1.5161 -0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8414 1.2407 -1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4437 -2.2372 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9061 -1.9686 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7063 -0.1509 -2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3210 -1.1248 -1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 1.4178 2.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8900 2.4471 1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1686 -2.0849 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2523 -2.8468 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8107 -3.0796 -1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6714 0.5459 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9364 3.7383 -0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9231 4.4855 -1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1735 3.3321 -1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5898 0.3617 0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1272 2.1878 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0134 -2.7125 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0301 0.7720 1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9656 -1.6770 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7997 -3.5028 0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7602 -2.2345 1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4550 -2.0807 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 -3.3893 -0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 27 1 0 0 0 0 2 20 2 0 0 0 0 3 28 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 6 46 1 0 0 0 0 7 28 1 0 0 0 0 7 53 1 0 0 0 0 7 54 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 16 18 2 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 60580086 > 1 > 1 78 115 76 96 119 98 180 196 202 46 131 136 215 84 112 120 125 70 173 121 186 118 201 89 212 38 5 122 187 127 172 138 83 73 41 101 58 39 159 216 129 107 108 60 28 69 19 142 117 114 54 75 185 182 50 137 217 168 44 95 149 57 63 207 67 221 105 155 205 193 222 77 175 68 191 150 91 223 9 177 224 37 111 51 22 93 200 157 160 126 211 71 203 162 144 179 88 109 171 170 189 79 153 163 100 147 87 113 14 214 64 81 31 192 152 139 158 106 176 194 42 99 220 30 20 82 7 128 34 145 85 104 141 23 169 45 218 11 124 116 40 210 156 213 161 80 164 178 135 204 154 219 59 21 94 13 190 24 61 53 199 35 143 66 56 29 8 130 134 74 43 52 166 174 3 151 132 197 97 62 165 49 18 123 33 16 140 188 27 92 10 15 184 181 198 146 48 195 25 86 65 148 4 72 209 110 133 36 102 55 6 32 90 2 12 208 167 183 103 17 47 206 26 > 39 1 -0.33 10 0.27 11 0.27 12 0.41 13 0.27 14 -0.14 15 -0.15 16 -0.15 17 0.12 18 -0.15 19 -0.15 2 -0.57 20 0.54 21 0.09 22 0.1 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.29 28 0.57 3 -0.57 4 -0.81 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 53 0.37 54 0.37 6 -0.55 7 -0.8 8 0.27 9 0.27 > 9.2 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 1 7 donor 6 14 15 16 17 18 19 rings 6 21 22 23 24 25 26 rings 6 4 5 8 9 10 11 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 039C60F600000001 > 80.0279 > 45.673 > 11513181 2 17987522498752514167 12596602 18 17060345110355606793 12838863 1 18336816572007889347 12839892 36 18410571743595299824 13402501 40 18409730664059855323 13583140 156 17702654450248495920 13782708 43 18270117908155465634 14394314 77 18272091587272780169 1454969 45 18335145328004288916 15183329 4 15213292028282994681 17857418 61 18411702079903055545 20028762 73 18272090496008195430 20764821 26 18193297384027724719 21133410 90 17058654199122648395 21197605 99 18271806856568440390 21673915 165 18342176639779439048 22113638 7 18338238300624042855 23559900 14 17686341963374890524 338550 245 18409171030200702358 373842 8 18336269062393124066 392239 28 18411706473860353451 4403749 210 18337657639022441456 46194498 28 17460029802815242829 463206 1 18341898558264989019 5309563 4 18409730655897162605 6431902 208 18410009931808166171 66674814 147 18410289259359693091 7970288 3 18338233881667126107 > 548.41 14.97 4.84 1.19 4.89 2.06 0.11 7.07 2.15 0.7 -1.47 0.78 -0.13 -0.38 > 1140.852 > 312.9 > 2 5 10 $$$$