REMARK Name = BDB044116 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 0.420 1.033 1.298 0.00 0.00 +0.184 C ENDROOT BRANCH 1 4 ATOM 2 N UNK A 1 -1.935 0.386 1.615 0.00 0.00 -0.308 N ATOM 3 H UNK A 1 -1.857 0.843 2.520 0.00 0.00 +0.149 HD ATOM 4 C UNK A 1 -0.905 0.520 0.714 0.00 0.00 +0.236 C ATOM 5 O UNK A 1 -1.025 0.242 -0.480 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C UNK A 1 -3.295 -0.011 1.225 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 C UNK A 1 -4.141 1.251 0.896 0.00 0.00 +0.156 C BRANCH 7 8 ATOM 8 O UNK A 1 -4.088 2.138 2.025 0.00 0.00 -0.388 OA ATOM 9 H UNK A 1 -4.651 2.917 1.819 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C UNK A 1 -3.640 1.970 -0.355 0.00 0.00 +0.199 C BRANCH 10 11 ATOM 11 S UNK A 1 -4.875 3.073 -1.018 0.00 0.00 -0.026 S ATOM 12 O UNK A 1 -4.249 3.837 -2.079 0.00 0.00 -0.174 OA ATOM 13 O UNK A 1 -5.465 3.755 0.122 0.00 0.00 -0.174 OA BRANCH 11 15 ATOM 14 C UNK A 1 -5.600 1.161 -2.886 0.00 0.00 +0.031 C ATOM 15 C UNK A 1 -6.150 2.026 -1.758 0.00 0.00 +0.124 C ATOM 16 C UNK A 1 -7.296 2.897 -2.269 0.00 0.00 +0.031 C ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C UNK A 1 -3.894 -0.855 2.379 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C UNK A 1 -4.836 -2.023 1.999 0.00 0.00 -0.009 C ATOM 19 C UNK A 1 -4.106 -3.131 1.214 0.00 0.00 +0.003 C ATOM 20 C UNK A 1 -5.090 -4.039 0.485 0.00 0.00 +0.000 C ATOM 21 C UNK A 1 -5.918 -3.269 -0.546 0.00 0.00 +0.000 C ATOM 22 C UNK A 1 -6.151 -1.804 -0.173 0.00 0.00 +0.000 C ATOM 23 C UNK A 1 -6.158 -1.595 1.337 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N UNK A 1 1.457 0.841 0.278 0.00 0.00 -0.301 N ATOM 25 H UNK A 1 1.125 0.531 -0.630 0.00 0.00 +0.150 HD ATOM 26 C UNK A 1 2.795 0.996 0.543 0.00 0.00 +0.234 C ATOM 27 O UNK A 1 3.171 1.427 1.635 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C UNK A 1 3.760 0.723 -0.638 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N UNK A 1 5.136 0.897 -0.179 0.00 0.00 -0.269 N ATOM 30 H UNK A 1 5.516 1.831 -0.128 0.00 0.00 +0.153 HD ATOM 31 C UNK A 0 5.775 0.009 0.630 0.00 0.00 +0.401 C ATOM 32 O UNK A 0 5.367 -1.102 0.923 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O UNK A 0 6.929 0.573 1.054 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C UNK A 0 7.827 -0.151 1.932 0.00 0.00 +0.107 C ATOM 35 C UNK A 0 8.989 0.820 2.187 0.00 0.00 +0.055 C ATOM 36 C UNK A 0 8.378 -1.406 1.246 0.00 0.00 +0.055 C ATOM 37 C UNK A 0 7.159 -0.477 3.273 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C UNK A 1 3.485 -0.613 -1.358 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C UNK A 1 4.350 -0.825 -2.580 0.00 0.00 -0.045 A ATOM 40 C UNK A 1 4.084 -0.137 -3.772 0.00 0.00 +0.004 A ATOM 41 C UNK A 1 4.892 -0.329 -4.894 0.00 0.00 +0.000 A ATOM 42 C UNK A 1 5.971 -1.208 -4.836 0.00 0.00 +0.000 A ATOM 43 C UNK A 1 6.243 -1.898 -3.656 0.00 0.00 +0.000 A ATOM 44 C UNK A 1 5.437 -1.708 -2.533 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C UNK A 1 0.301 2.501 1.734 0.00 0.00 +0.187 C BRANCH 45 46 ATOM 46 O UNK A 1 1.165 2.778 2.836 0.00 0.00 -0.393 OA ATOM 47 H UNK A 1 2.054 2.427 2.600 0.00 0.00 +0.209 HD ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 18