60483969 -OEChem-04242408283D 59 61 0 0 0 0 0 0 0999 V2000 -5.3630 -1.5411 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1949 -2.3651 0.5849 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1011 3.1239 0.1946 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5784 -2.0720 0.2574 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5891 -1.8658 -1.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7686 0.4917 0.6498 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4094 2.1860 0.4101 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4441 -2.9703 0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3225 -2.4395 -0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4742 -2.0885 1.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2634 -2.6175 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5073 -1.4960 -1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6561 -1.1541 1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9484 -3.5341 -0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0968 -3.2049 -1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6139 -1.5510 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 -0.1161 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0959 0.8732 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2892 0.2661 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5385 1.1577 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6497 1.6072 -0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6815 2.5196 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4925 0.8773 1.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3464 2.0993 -0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9075 2.4794 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7155 1.5380 1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 2.7600 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4993 3.5299 -1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0105 3.5069 -1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7327 -4.0214 0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0843 -2.8756 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6909 -3.4710 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6912 -2.3700 -1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9412 -1.7547 2.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8428 -3.1067 1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0235 -1.5775 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5613 -2.6877 -1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0970 -1.8044 -2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1793 -0.4632 -1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3396 -0.1093 1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3549 -1.2128 2.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6476 -4.5768 -0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2910 -3.4480 0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9176 -3.9129 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7702 -3.2998 -2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1596 -1.1246 -1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0287 -0.4703 -0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7245 -0.3544 1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6565 1.9283 -0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9117 3.5775 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3565 0.1454 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1315 2.3292 -1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5127 1.3185 2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9759 3.5038 -1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1310 4.5441 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1191 2.8505 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3924 2.5002 -0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4492 4.1691 -0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3523 3.8236 -2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 16 2 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 46 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 6 48 1 0 0 0 0 7 18 1 0 0 0 0 7 22 2 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 21 2 0 0 0 0 19 47 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 24 27 2 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 M END > 60483969 > 1 > 2 60 89 17 68 12 152 7 95 115 138 78 41 1 162 51 110 48 28 20 184 176 146 52 182 142 150 130 6 141 57 94 34 106 185 42 65 21 156 157 32 153 124 24 102 125 82 164 47 101 70 173 84 23 3 147 26 171 114 66 155 136 76 5 13 149 178 131 56 10 134 100 170 189 39 188 15 179 72 46 160 19 133 59 121 14 194 166 40 140 122 175 67 159 112 35 137 98 11 29 38 8 4 43 139 161 180 118 22 174 37 107 113 105 109 33 144 172 92 83 88 116 54 79 111 18 44 27 64 86 50 55 91 16 87 62 75 31 71 127 163 36 103 165 169 183 117 145 53 135 154 168 128 63 85 80 192 148 167 151 9 81 69 99 108 190 119 193 77 45 186 177 49 126 30 74 181 129 191 73 97 123 143 158 187 96 90 132 61 104 25 93 120 58 > 35 1 -0.56 10 0.27 12 0.28 13 0.28 15 0.3 16 0.54 17 0.09 18 0.41 19 -0.15 2 -0.57 20 0.1 21 -0.15 22 0.16 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.28 3 -0.36 4 -0.81 46 0.37 47 0.15 48 0.4 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.6 7 -0.62 8 0.27 9 0.27 > 12.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 cation 1 6 donor 1 7 acceptor 6 1 4 9 10 12 13 rings 6 20 23 24 25 26 27 rings 6 7 17 18 19 21 22 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 039AE98100000002 > 79.5363 > 55.823 > 10688039 33 18261681466857049443 1100329 8 17834113039601542266 11513181 2 17560538221540526015 12422481 6 18053133690771266475 12788726 201 18262509398637894737 13402501 40 18339926042388272327 14681490 219 18341036519869291991 14790565 3 17546170061708701220 14840074 17 18199481028410162150 15219462 58 17313965012707905963 15484559 13 16970260740229518453 19930381 70 17185595711145853749 20609170 92 18411991247993998732 20775438 99 17838589203452515495 22113638 7 17909549802370487398 22393880 68 18340497668892582508 23559900 14 18268988679469964928 27425 322 17313395482421825229 3027735 51 18413672417893677899 338550 245 18335711502913315845 350125 39 18342462590866439816 5047190 48 17548405359820419624 6036956 94 18118129301274760404 > 559.27 11.62 5.54 1.21 3.1 0.26 0.08 2.57 -1.34 -3.91 -1.44 -1.1 -0.05 1.61 > 1160.674 > 316.7 > 2 5 10 $$$$