71551141 -OEChem-04262410423D 47 50 0 1 0 0 0 0 0999 V2000 -1.3577 -2.5353 -0.9145 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0687 -0.7723 1.4782 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7950 -0.3947 -1.7727 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6563 -2.2725 0.6124 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1784 1.7885 0.7748 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1889 -0.7196 0.5426 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5075 0.6859 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4051 -1.4516 1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 -1.3772 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 0.8139 -1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1341 -0.2165 0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4991 -1.5879 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2976 -0.2267 1.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9789 1.7652 0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4521 1.9945 -1.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 0.3673 1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1884 2.9729 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4257 -0.2670 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9271 3.0864 -1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0344 1.6295 1.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4416 0.6461 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 -1.5341 -0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4904 0.3542 -0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4991 -1.8400 -1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4996 -0.9088 -1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1151 -2.4576 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7970 -0.9273 1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8944 -1.7355 1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4586 -0.7810 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0091 0.8256 0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5484 -0.5345 -2.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1589 -2.1638 -0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8341 -0.6095 -0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5123 -1.2529 2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0266 0.3385 2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1812 1.6850 1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2507 2.0788 -3.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5577 3.8364 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0978 4.0356 -1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 2.4297 2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3881 -3.2072 0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3609 -2.4003 -0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7478 2.6234 0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6845 -2.2719 -0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2697 1.0784 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5277 -2.8159 -1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3004 -1.1676 -2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 2 28 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 31 1 0 0 0 0 4 12 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 14 2 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 71551141 > 0.8 > 1 202 88 24 239 39 228 13 128 25 201 175 240 36 199 108 200 232 40 144 119 213 164 49 235 17 69 72 179 118 217 102 214 194 171 57 90 113 81 233 149 27 11 45 223 221 115 196 71 181 97 216 190 208 178 206 78 143 131 87 150 226 34 60 168 237 145 227 189 209 203 84 166 56 195 107 58 162 220 63 212 138 16 101 120 111 80 182 210 173 76 172 236 31 218 37 112 229 105 21 230 52 140 165 205 122 26 65 83 211 238 43 32 234 155 14 66 215 192 204 183 20 110 106 47 147 44 123 29 51 191 125 160 185 207 114 219 127 133 136 121 82 117 94 157 156 77 180 170 146 93 53 158 35 224 167 134 159 161 186 103 85 187 177 18 188 176 10 61 104 22 15 154 222 41 67 142 151 129 19 55 225 64 137 12 96 92 184 98 124 48 153 132 59 68 50 30 163 141 5 75 198 148 109 3 33 130 62 8 6 197 73 2 54 86 46 174 231 139 89 95 99 116 23 70 135 74 169 100 4 79 7 38 152 42 9 28 193 126 91 > 37 1 -0.57 10 0.12 11 0.27 12 0.27 13 0.18 14 -0.15 15 -0.15 16 -0.18 17 -0.15 19 -0.15 2 -0.9 20 -0.3 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 28 0.36 3 -0.55 31 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.99 40 0.15 41 0.36 42 0.36 43 0.27 44 0.15 45 0.15 46 0.15 47 0.15 5 0.03 6 0.47 7 -0.14 9 0.57 > 6.4 > 12 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 5 3 6 7 9 10 rings 5 5 16 18 20 21 rings 6 18 21 22 23 24 25 rings 6 7 10 14 15 17 19 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0443C8A500000001 > 53.5934 > 61.077 > 10498660 4 17749379348037454124 10670039 82 17530969073115189180 10764073 3 17416990412314895139 11578080 2 17983598324846697043 12173636 292 18040985207759147611 12788726 201 17967523593539460339 13224815 77 14707208799397000384 13617811 41 18114464569253532263 13944108 23 16605185470422374332 14251757 17 18200597995228036930 14713325 29 18269563754010190897 14910302 57 18201152256093567738 14955137 171 18120101834621541971 15131766 46 16699474554002559321 15183329 4 16008750187720683402 15961568 22 17824543213149222692 16994733 274 13985202407834485255 21864079 5 16805324358146144756 221357 26 18341896311632810776 22393880 68 18412827950420262650 22907989 373 18336811031979391421 23503953 91 11887956566350028114 23557571 272 18261107525528117976 312423 11 17241031116160271890 392239 28 11819867097155761116 4058900 60 17762057636820212641 4098825 35 18261122825114372766 46194498 28 18339929328702703836 469060 322 17022901259447533837 497634 4 18131082553466747193 5161694 15 18130217160680517796 5252454 2 17824258202796845769 5281201 14 18412267250902974080 6287921 2 18194963178561702396 7399639 24 18125428954992361984 > 488.69 11.89 2.91 1.76 9.91 1.01 -0.14 -1.88 -2.18 -3.74 -0.53 0.25 0.28 2.15 > 1077.461 > 263.5 > 2 5 10 $$$$