22200193 -OEChem-04232421393D 52 54 0 0 0 0 0 0 0999 V2000 3.4829 -1.4887 -0.3971 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4304 -0.7009 2.4012 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0448 -0.8485 -0.5310 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8077 -1.4177 -1.0436 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3751 2.9849 -0.4409 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0329 2.9044 1.1405 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1971 -2.4035 0.3578 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6305 -0.1627 -0.7212 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2072 -0.6517 0.4364 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8662 0.6098 -0.4929 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4148 -3.6764 -0.2371 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7852 -0.2703 0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8378 0.4207 -1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9912 -1.1407 1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0755 -0.4229 -1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4525 0.6371 -1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3864 -0.4919 1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7996 -0.2036 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5838 -0.0595 0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1727 0.1874 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2985 0.8874 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3847 1.0489 0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4308 0.0366 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1272 -1.2813 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4031 0.9332 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1521 -0.2375 -1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7796 0.5143 0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2910 2.3152 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9745 -2.4301 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3144 4.4078 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8964 -0.7254 1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9108 0.7234 1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9910 1.4452 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7285 0.4721 -2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1166 -1.1776 2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8338 -2.1703 0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0033 -1.4077 -1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9506 0.0829 -1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4160 1.5670 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4591 0.9129 -2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7104 1.6097 -0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2534 1.8428 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2179 1.6176 -0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9363 1.5706 0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5718 -0.0157 0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9332 0.3739 1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6404 -0.7483 -1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9807 -4.5184 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4359 -3.7818 -0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0359 4.6672 0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 4.8564 -0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5479 4.7887 -0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 24 1 0 0 0 0 2 17 2 0 0 0 0 3 19 1 0 0 0 0 3 26 1 0 0 0 0 4 18 2 0 0 0 0 5 28 1 0 0 0 0 5 30 1 0 0 0 0 6 28 2 0 0 0 0 7 29 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 10 41 1 0 0 0 0 11 29 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 21 23 1 0 0 0 0 21 28 1 0 0 0 0 22 25 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 29 1 0 0 0 0 25 26 2 0 0 0 0 25 43 1 0 0 0 0 26 47 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 22200193 > 1 > 1 123 77 182 189 168 97 65 82 135 118 114 121 147 87 18 183 108 165 151 17 58 174 89 192 190 187 142 156 15 48 78 175 127 140 149 157 54 95 7 176 164 107 38 60 193 138 143 72 197 35 161 153 191 41 160 181 56 180 134 111 53 40 12 177 131 188 42 171 74 37 185 162 92 132 186 148 141 50 196 62 96 83 137 49 170 100 166 70 14 39 155 195 75 172 116 6 103 113 163 44 88 26 105 194 106 129 32 128 152 159 101 30 158 109 178 8 169 73 68 102 91 133 31 59 145 173 104 11 93 33 46 10 94 86 84 9 64 154 5 98 76 45 67 61 167 22 110 179 19 4 112 124 81 2 99 139 28 144 125 16 120 146 23 117 27 52 80 63 122 24 29 85 57 51 150 43 3 198 34 126 130 136 47 115 69 119 79 184 25 13 90 71 20 66 36 55 21 > 36 1 -0.08 10 -0.49 11 -0.8 12 0.27 13 0.27 14 0.3 15 0.3 16 0.33 17 0.71 18 0.57 19 0.05 2 -0.57 20 0.1 21 -0.09 22 -0.15 23 -0.18 24 -0.05 25 -0.15 26 -0.01 27 0.18 28 0.81 29 0.71 3 -0.28 30 0.28 4 -0.57 41 0.37 42 0.15 43 0.15 47 0.15 48 0.37 49 0.37 5 -0.43 6 -0.57 7 -0.57 8 -0.81 9 -0.66 > 10.2 > 11 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 5 1 20 21 23 24 rings 5 3 19 22 25 26 rings 6 8 9 12 13 14 15 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 0152BF8100000001 > 69.8244 > 55.823 > 10162869 55 18200582700685790559 10411042 1 18195526996789302150 10591671 39 14908185274680389133 11505856 67 16608585800689101412 11719270 70 17418375774800311367 12616971 3 17989202655234233206 13533116 47 18409732859167698162 13673619 4 18040718022523649030 13878862 14 18341600559932334677 13914758 101 18340771447261518305 14251764 18 17847058882964660319 14347424 109 18412259541273232048 15131766 46 17913197947497407269 15183329 4 16773803627647178905 15348495 7 18188215419766557625 15419008 47 17821723914489172916 15475509 35 17241030026124769706 19301679 30 18125438602101552742 21130935 74 18409731798506552603 21150785 3 11815897868668956949 21315759 40 17775564243491671007 21315763 28 18412824686318626557 21344244 78 17917422083088417930 21792934 111 18408316671143674717 21814621 53 17968667115755400985 21859007 373 17603573120274616973 22956985 138 14781763294342487816 23559900 14 17530974625827499054 249057 25 17846509118898532977 255183 451 18128265498051698438 3178227 256 18408321069596322042 34797466 226 16950288416564363278 397830 11 17969509393122431721 4073 2 18188492513497246954 439807 62 17095804313909186890 4760202 170 18338504276072065773 59755656 215 17095522860127594667 68570916 9 18200871898462352295 9831232 110 17821454547094048586 9962374 69 18410845582199870630 > 566.1 25.02 3.14 1.23 31.18 2.33 -0.29 -3.48 -3.3 -9.3 -0.01 1.72 -0.09 0.82 > 1192.001 > 319.7 > 2 5 10 $$$$