REMARK Name = BDB040166 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.234 -0.705 0.847 0.00 0.00 -0.034 A ATOM 2 C LIG 1 0.042 -0.846 0.267 0.00 0.00 +0.048 A ATOM 3 C LIG 1 0.708 0.240 -0.296 0.00 0.00 +0.130 A ATOM 4 N LIG 1 0.163 1.468 -0.267 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 -1.030 1.647 0.318 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -1.752 0.596 0.865 0.00 0.00 +0.047 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.951 0.064 -0.938 0.00 0.00 -0.248 N ATOM 8 C LIG 1 2.697 1.089 -1.515 0.00 0.00 +0.253 C ATOM 9 O LIG 1 2.514 2.290 -1.588 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 3.888 0.458 -2.100 0.00 0.00 +0.042 A ATOM 11 C LIG 1 4.929 1.053 -2.788 0.00 0.00 +0.013 A ATOM 12 C LIG 1 5.947 0.225 -3.259 0.00 0.00 +0.001 A ATOM 13 C LIG 1 5.901 -1.163 -3.033 0.00 0.00 +0.013 A ATOM 14 C LIG 1 4.838 -1.757 -2.325 0.00 0.00 +0.060 A ATOM 15 C LIG 1 3.828 -0.913 -1.866 0.00 0.00 -0.006 A ATOM 16 C LIG 1 2.581 -1.234 -1.106 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 4.779 -3.245 -2.104 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.398 -3.569 -0.838 0.00 0.00 -0.166 F ATOM 19 F LIG 1 5.970 -3.871 -2.307 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.888 -3.851 -2.933 0.00 0.00 -0.166 F ENDBRANCH 14 17 ENDBRANCH 3 7 BRANCH 1 21 ATOM 21 C LIG 1 -2.063 -1.979 1.378 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -1.267 -3.031 2.237 0.00 0.00 +0.012 C ATOM 23 C LIG 1 -2.495 -3.153 3.154 0.00 0.00 +0.002 C ATOM 24 C LIG 1 -2.918 -1.754 2.678 0.00 0.00 +0.012 C BRANCH 21 25 ATOM 25 C LIG 1 -2.904 -2.579 0.221 0.00 0.00 +0.088 C BRANCH 25 28 ATOM 26 C LIG 1 -2.945 -1.234 -2.596 0.00 0.00 +0.151 C ATOM 27 N LIG 1 -2.104 -2.325 -2.184 0.00 0.00 -0.320 N ATOM 28 C LIG 1 -2.073 -2.951 -0.963 0.00 0.00 +0.134 A ATOM 29 N LIG 1 -1.140 -3.883 -0.998 0.00 0.00 -0.135 NA ATOM 30 N LIG 1 -0.546 -3.853 -2.236 0.00 0.00 -0.138 NA ATOM 31 C LIG 1 -1.140 -2.919 -2.939 0.00 0.00 +0.224 A ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 1 21 BRANCH 5 32 ATOM 32 N LIG 1 -1.520 2.951 0.284 0.00 0.00 -0.326 N ATOM 33 H LIG 1 -0.778 3.464 -0.201 0.00 0.00 +0.148 HD BRANCH 32 34 ATOM 34 C LIG 1 -1.814 3.546 1.585 0.00 0.00 +0.072 C ATOM 35 C LIG 1 -0.560 3.785 2.428 0.00 0.00 +0.022 C ATOM 36 C LIG 1 -0.984 4.903 3.364 0.00 0.00 +0.002 C ATOM 37 C LIG 1 -1.776 5.839 2.464 0.00 0.00 +0.002 C ATOM 38 C LIG 1 -2.418 4.947 1.401 0.00 0.00 +0.022 C ENDBRANCH 32 34 ENDBRANCH 5 32 TORSDOF 7