REMARK Name = BDB041929 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.759 -2.125 0.783 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.553 -2.658 0.302 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.346 -1.986 0.339 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -0.383 -2.978 0.094 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -0.933 -4.171 -0.141 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -1.266 -0.551 0.736 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.629 0.104 0.421 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.272 -3.919 -0.219 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.758 -0.743 1.073 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.622 -0.206 1.774 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.055 0.029 0.027 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.153 0.166 0.737 0.00 0.00 +0.009 A ATOM 13 C LIG 1 2.312 0.673 0.126 0.00 0.00 -0.033 A ATOM 14 C LIG 1 2.256 1.049 -1.221 0.00 0.00 +0.005 A ATOM 15 C LIG 1 1.068 0.924 -1.937 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -0.077 0.415 -1.321 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 C LIG 1 3.598 0.790 0.909 0.00 0.00 +0.116 C BRANCH 17 18 ATOM 18 N LIG 1 4.119 -0.534 1.240 0.00 0.00 -0.309 NA ATOM 19 H LIG 1 4.208 -1.089 0.391 0.00 0.00 +0.123 HD BRANCH 18 20 ATOM 20 C LIG 1 5.393 -0.479 1.945 0.00 0.00 +0.109 C BRANCH 20 21 ATOM 21 C LIG 1 6.543 -0.200 1.030 0.00 0.00 -0.007 C ATOM 22 C LIG 1 7.358 0.860 1.155 0.00 0.00 +0.064 C BRANCH 22 23 ATOM 23 C LIG 1 8.561 1.023 0.302 0.00 0.00 +0.239 C ATOM 24 N LIG 1 8.394 1.053 -1.070 0.00 0.00 -0.304 N ATOM 25 C LIG 1 9.579 1.038 -1.911 0.00 0.00 +0.132 C ATOM 26 C LIG 1 7.125 1.236 -1.760 0.00 0.00 +0.132 C ATOM 27 O LIG 1 9.648 1.133 0.864 0.00 0.00 -0.271 OA ENDBRANCH 22 23 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 28 ATOM 28 C LIG 1 -3.112 -4.835 -0.913 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -4.301 -4.408 -1.520 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -5.091 -5.318 -2.227 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -4.692 -6.649 -2.345 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -3.495 -7.072 -1.770 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -2.700 -6.167 -1.064 0.00 0.00 +0.028 A ENDBRANCH 8 28 BRANCH 7 34 ATOM 34 N LIG 1 -2.728 1.478 0.927 0.00 0.00 -0.299 N ATOM 35 H LIG 1 -3.169 1.573 1.836 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -2.834 2.544 0.059 0.00 0.00 +0.245 C ATOM 37 O LIG 1 -2.739 2.438 -1.159 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 -3.117 3.871 0.672 0.00 0.00 +0.037 A ATOM 39 C LIG 1 -3.752 4.845 -0.111 0.00 0.00 +0.025 A ATOM 40 C LIG 1 -4.035 6.116 0.415 0.00 0.00 +0.056 A ATOM 41 C LIG 1 -3.654 6.402 1.736 0.00 0.00 +0.012 A ATOM 42 C LIG 1 -3.010 5.439 2.514 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -2.738 4.176 1.985 0.00 0.00 +0.013 A BRANCH 40 44 ATOM 44 C LIG 1 -4.703 7.160 -0.446 0.00 0.00 +0.417 C ATOM 45 F LIG 1 -5.712 6.652 -1.206 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -5.257 8.176 0.274 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -3.836 7.748 -1.315 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 7 34 BRANCH 1 49 ATOM 48 C LIG 1 -4.469 -3.264 2.870 0.00 0.00 +0.025 C ATOM 49 C LIG 1 -4.803 -2.936 1.420 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 11