60576130 -OEChem-04262417293D 48 50 0 0 0 0 0 0 0999 V2000 3.4803 1.0277 -0.3299 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4928 3.3283 0.2683 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0138 -2.4399 0.4654 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0402 1.8105 -0.6167 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 -0.1809 0.1891 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0523 2.7995 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1458 2.7228 -0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6864 1.4588 0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 -0.1812 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1394 1.0871 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3943 0.2333 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9209 -1.0743 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3953 -0.2421 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4727 -1.3507 -0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1854 2.1919 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4470 1.3470 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 -1.3090 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0384 -1.4727 0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1157 -2.5813 -0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7712 0.4535 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8136 -2.1466 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0966 0.9983 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0999 -1.3060 -1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3985 -2.6423 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6617 -0.6181 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1842 -1.9135 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8441 3.5294 0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4848 3.1631 1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7453 3.7188 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6994 2.3876 -1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3172 1.5841 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9179 0.7141 1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 0.8590 -0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8380 2.3460 -0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6530 -0.3045 0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0369 -1.5364 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6291 -3.5013 -0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1646 1.4552 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4630 -3.1631 0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1806 0.8470 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7484 1.2945 1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9283 1.8232 0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8886 -2.2057 -1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9858 -0.4550 -1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3532 -1.2403 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8988 -3.6006 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7302 -0.4423 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8821 -2.7432 0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 15 2 0 0 0 0 3 17 2 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 4 33 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 20 2 0 0 0 0 12 17 1 0 0 0 0 12 21 2 0 0 0 0 13 18 1 0 0 0 0 13 22 1 0 0 0 0 14 19 2 0 0 0 0 14 23 1 0 0 0 0 16 34 1 0 0 0 0 18 24 2 0 0 0 0 18 36 1 0 0 0 0 19 24 1 0 0 0 0 19 37 1 0 0 0 0 20 25 1 0 0 0 0 20 38 1 0 0 0 0 21 26 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 60576130 > 0.8 > 1 92 91 177 29 72 106 88 87 121 81 27 153 48 120 25 93 54 30 130 28 169 145 174 55 117 165 96 15 83 110 128 134 64 11 61 109 35 79 38 7 10 148 77 146 53 161 86 84 69 149 68 98 66 12 78 172 136 44 8 23 127 57 26 16 151 62 159 73 50 147 42 102 39 176 3 133 33 41 171 58 104 119 122 40 70 142 80 24 150 82 56 5 125 114 105 144 94 45 67 103 76 31 131 126 115 9 47 34 18 63 138 175 71 22 89 116 99 118 37 155 51 154 152 75 6 90 129 4 137 123 43 59 163 132 2 168 21 167 160 19 49 162 74 158 36 173 14 60 107 166 141 20 108 13 139 97 65 111 17 101 100 46 32 170 135 113 140 52 164 112 156 95 143 124 157 85 > 35 1 -0.36 10 0.12 11 0.03 12 0.09 13 -0.14 14 -0.14 15 0.62 16 -0.18 17 0.54 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.14 23 0.14 24 -0.15 25 -0.15 26 -0.15 3 -0.57 33 0.37 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 46 0.15 47 0.15 48 0.15 5 -0.54 7 0.3 8 0.28 9 0.08 > 7 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 11 12 20 21 25 26 rings 6 5 10 11 12 16 17 rings 6 9 13 14 18 19 24 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 039C518200000001 > 72.2586 > 40.628 > 10693767 8 18054774351394569583 10939801 23 18340766057262294832 11443803 9 17969788665720721852 11828532 37 17896045510680724323 12107183 9 18269848536344660025 12166972 35 17676492739311721990 12645989 146 18342742862710054438 13402501 40 18411418406013754966 13533116 47 18271807977327934441 14251751 18 18334576845467975413 1454969 45 18335145341110724044 14790565 3 17331122694466095193 14866123 147 18196659497565318681 15183329 4 18409733962736942571 15274700 208 16772376539438581712 15352361 1 18410293592875868172 15927050 60 17695064796944836460 17857418 61 18412546522086630205 1813 80 17676206879273875724 1979834 28 17632303362891707014 20403669 9 18411985741133846070 21197605 99 18341612676636222798 21279426 13 18335134281305783397 21682296 61 18409172130160989339 21792934 111 18411985759247333593 23559900 14 18410568526786465081 3004659 81 18113336435863260692 3383291 50 18186805816049030459 3421961 26 18340767134766804024 404807 14 17767418885170387103 46194498 28 17531246209843109348 463206 1 18196934589803616495 5104073 3 18201152132093209768 6138700 20 18334857199843349923 9709674 26 18191028000680693977 > 507.5 17.14 3.55 0.81 2.65 1.03 0.06 -10.25 -2.01 -1.33 0.04 -0.5 0.01 0.84 > 1091.688 > 279.4 > 2 5 10 $$$$