60404097 -OEChem-03282405103D 54 56 0 1 0 0 0 0 0999 V2000 1.5330 2.9461 -1.5119 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5006 2.7915 -0.1348 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3899 -2.4496 1.2264 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7509 -1.9271 -0.1442 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5789 -1.7713 -0.2314 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.8117 1.1395 1.3456 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5796 1.8378 0.6201 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5523 -0.7415 -0.0191 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3057 -1.5704 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5450 -2.9246 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9119 -2.8131 -1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8893 0.2255 1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7680 -1.2701 -0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7776 -2.3740 -1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7011 2.3675 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 3.1341 1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2634 2.8765 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0891 3.5918 -0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5612 1.7808 -0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6401 0.8218 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4979 -0.3665 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8251 1.0840 -0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5404 -1.2928 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7254 -1.0306 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8677 0.1578 -0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1477 -2.6407 1.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9275 -1.5823 -0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3687 -0.1840 -0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1623 -1.7135 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4011 -1.0943 -0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7663 -3.1630 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5420 -3.7124 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7935 -2.5199 -2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4315 -3.7755 -0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0722 -0.3100 2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7913 0.8010 0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2516 -0.5083 -0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5181 -0.7934 -1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0943 0.8629 2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7158 -1.9448 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0051 -2.9161 -0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4387 -3.0935 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 2.8914 2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7186 4.2023 1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4140 4.4346 -1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5563 -0.5285 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0098 1.9999 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7609 0.4300 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2029 -3.6099 2.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 -2.6988 1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9896 -1.8856 2.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6368 -2.4072 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4073 -0.6864 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7266 -1.4954 -1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 15 2 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 24 1 0 0 0 0 4 27 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 39 1 0 0 0 0 7 17 1 0 0 0 0 7 19 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 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 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 25 2 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 60404097 > 1.2 > 1 168 93 154 19 26 38 123 145 65 77 101 170 167 69 74 143 111 151 24 76 51 116 4 67 49 42 64 35 105 95 88 39 155 30 20 41 27 152 44 102 32 165 21 98 118 50 66 91 137 47 54 108 5 139 114 132 9 136 84 25 110 150 68 140 133 12 73 169 28 40 115 97 34 103 59 17 164 31 37 121 22 45 72 99 52 13 82 70 18 71 159 160 63 109 106 138 61 149 163 14 94 134 141 15 104 89 29 2 166 53 158 129 90 78 127 146 3 16 142 122 128 125 7 119 57 55 92 6 80 124 86 144 46 83 8 48 79 113 36 162 43 75 81 10 126 100 117 156 58 112 131 147 107 85 135 23 148 157 153 120 87 161 11 62 56 33 130 96 60 > 29 1 -0.08 11 0.27 12 0.3 13 0.27 15 0.57 16 0.24 17 0.05 18 -0.11 19 0.33 2 -0.57 20 0.05 21 -0.15 22 -0.15 23 0.08 24 0.08 25 -0.15 26 0.28 27 0.28 3 -0.36 39 0.37 4 -0.36 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.81 6 -0.73 7 -0.57 8 0.27 > 10 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 acceptor 5 1 7 17 18 19 rings 5 5 8 9 10 11 rings 6 20 21 22 23 24 25 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0399B18100000001 > 65.2668 > 45.676 > 10448021 39 18336813256788774903 10622 236 18189323585347831483 10670039 82 18341894056765236226 11014199 57 18266181806219445258 11315621 246 18194412100234763924 11479125 193 14927647832930284062 11513181 2 18125726681825582190 11552529 35 18197216953991798264 12166972 35 18260828254497560023 13533116 47 18195806491316155815 13631057 29 18412545384447798000 14068700 675 18272368689666431657 14415361 349 18195812868978983974 14866123 147 18271815614560216321 14931854 50 18260545636542895399 15001296 14 18336824315780468378 15403338 16 18336256942628378791 15537594 2 18336565861897133601 15968369 26 17545865484033937649 20028762 73 18411420579963915854 20775438 99 17478304883980198215 20775530 9 18337942459255793239 208703 8 18342454867750922535 23559900 14 18197208368573355523 23622692 118 18412546517607364973 3004659 81 18334570274104780127 3729539 64 18335691798315804039 397830 11 18059842949800641082 4283 87 18333734585322563008 46194498 28 17314503932145407957 463206 1 18338243785613524945 > 526.95 14.3 4.87 1.35 0.63 2.28 -0.18 -14.42 4.97 1.76 0.09 0.09 -0.11 -2.84 > 1092.874 > 305.3 > 2 5 10 $$$$