60158794 -OEChem-04242420263D 60 63 0 1 0 0 0 0 0999 V2000 -3.5629 1.7946 -0.4784 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7786 2.5317 0.7514 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7045 1.2909 -1.2208 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6481 0.1325 2.8289 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 -0.2633 2.1912 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 0.5165 -0.2220 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.3701 2.7314 -0.4789 N 0 0 1 0 0 0 0 0 0 0 0 0 3.7413 1.4261 -0.6777 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9307 2.7675 0.7958 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9479 1.9520 0.5405 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2535 0.6737 0.6370 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7124 2.0916 0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6286 2.8142 -1.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4705 3.5790 -0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2396 -0.4486 -1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8306 3.5605 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6966 0.1253 1.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6397 -1.8481 -0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0897 2.7401 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5892 1.8888 -1.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9440 -2.2855 -1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 -2.7097 -0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3156 -3.5843 -0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0786 -4.0086 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6778 0.4886 -1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9336 -0.3694 4.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3828 -4.4459 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5465 -0.9032 -0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0780 -1.1983 0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8937 -1.8950 -1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9566 -2.4856 1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7722 -3.1821 -0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3037 -3.4774 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4414 0.0316 0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1894 2.0008 1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3733 2.7227 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3482 3.5353 -2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2968 2.1937 -2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0929 4.2274 -1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8318 4.2538 -0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1971 -0.4241 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8123 -0.1498 -2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 4.1949 0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 4.2433 -1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2403 1.5861 -2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6808 -1.6251 -1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6864 -2.3846 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6889 0.8765 -1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5342 0.4816 -2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3312 -3.9249 -1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3521 -4.6796 0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0177 -0.3102 4.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2491 -1.4156 4.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7039 0.2419 4.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6722 -5.4573 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5940 -0.4372 1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 -1.6778 -2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3714 -2.7158 2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2629 -3.9543 -1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2091 -4.4796 0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 4 17 1 0 0 0 0 4 26 1 0 0 0 0 5 17 2 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 8 25 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 22 47 1 0 0 0 0 23 27 2 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 25 28 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 33 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 M END > 60158794 > 1.4 > 1 57 81 197 107 82 156 209 203 141 67 140 22 105 121 24 122 14 16 171 5 126 6 149 169 144 7 119 139 127 117 75 189 211 210 150 180 178 93 195 162 208 207 154 173 102 194 148 80 112 161 204 201 115 131 13 143 44 202 124 177 91 78 179 167 45 155 185 142 23 147 38 181 66 43 160 69 214 108 83 87 129 134 192 215 62 133 21 30 163 97 61 20 53 10 18 88 58 12 109 168 60 56 130 37 120 206 90 89 106 128 31 125 64 32 103 118 198 151 54 166 86 46 190 63 47 48 183 27 132 36 8 15 188 49 29 99 71 50 113 193 98 25 92 28 136 199 159 165 184 182 26 59 138 100 33 157 174 96 34 85 79 158 152 9 19 213 200 212 123 3 111 74 95 205 77 196 146 186 191 73 35 101 51 52 94 40 68 114 187 4 216 104 137 65 135 170 164 11 41 116 172 39 55 175 2 70 145 176 42 110 84 76 17 72 153 > 44 1 1.33 10 -0.42 11 0.42 12 0.27 13 0.11 14 0.27 15 0.5 16 0.45 17 0.66 18 -0.14 19 0.05 2 -0.65 20 -0.3 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.4 26 0.28 27 -0.15 28 -0.14 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.43 45 0.15 46 0.15 47 0.15 5 -0.57 50 0.15 51 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.85 60 0.15 7 -0.81 8 0.31 9 -0.23 > 9.2 > 8 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 7 cation 5 8 9 10 19 20 rings 6 18 21 22 23 24 27 rings 6 28 29 30 31 32 33 rings 7 1 6 7 11 12 13 14 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0395F34A00000001 > 76.0038 > 40.617 > 10254770 206 17829872258135422434 107951 10 17315367933510347229 10928967 22 18266200382432755998 13165053 137 16749584345356055811 13560911 43 18262231244246208634 1361 2 17834955274271790093 14918310 93 14574672915833451546 15219648 89 17195493932275954371 15361156 5 18041573494083929100 17909252 39 17977938313453441417 19958102 18 18336248107885542717 20764821 26 18336552629451002382 20775530 9 18200031892489013414 21703447 108 18126838528799255508 3383291 50 18122903122989951518 345986 75 17272869842038531451 354706 35 17391920640499240460 4394409 98 17539377974165958134 463206 1 18410855430554066116 469060 322 18049169057250842696 5309563 4 18050852422554310902 70251023 43 17975413826503892337 9981440 41 17615975409113452587 > 634.59 10.75 6.25 2.24 9.92 2.58 -2.95 6.83 2.63 -2.37 1.74 -1.05 0.02 -0.6 > 1334.062 > 357 > 2 5 10 $$$$