REMARK Name = BDB010246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.916 2.862 1.135 0.00 0.00 +0.141 A ATOM 2 N LIG 1 1.129 1.725 1.023 0.00 0.00 -0.317 N ATOM 3 C LIG 1 0.021 2.050 0.266 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.194 3.390 -0.029 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.679 4.133 -0.723 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.760 3.436 -1.094 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.014 2.127 -0.856 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.118 1.385 -0.179 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.357 3.872 0.492 0.00 0.00 -0.210 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.899 4.283 1.756 0.00 0.00 +0.046 C ATOM 11 C LIG 1 3.197 2.939 1.916 0.00 0.00 +0.177 C BRANCH 11 12 ATOM 12 O LIG 1 4.048 1.900 1.439 0.00 0.00 -0.384 OA ATOM 13 H LIG 1 4.949 2.096 1.748 0.00 0.00 +0.210 HD ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 6 14 ATOM 14 C LIG 1 -2.800 4.205 -1.867 0.00 0.00 +0.375 C ATOM 15 O LIG 1 -2.766 5.386 -2.174 0.00 0.00 -0.242 OA BRANCH 14 16 ATOM 16 O LIG 1 -3.865 3.452 -2.234 0.00 0.00 -0.475 OA ATOM 17 H LIG 1 -4.439 4.083 -2.714 0.00 0.00 +0.296 HD ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 8 18 ATOM 18 N LIG 1 -1.340 0.026 0.052 0.00 0.00 -0.324 N ATOM 19 H LIG 1 -0.491 -0.485 -0.171 0.00 0.00 +0.148 HD BRANCH 18 20 ATOM 20 C LIG 1 -2.527 -0.578 -0.577 0.00 0.00 +0.072 C ATOM 21 C LIG 1 -3.757 -0.300 0.290 0.00 0.00 +0.028 C BRANCH 20 22 ATOM 22 C LIG 1 -2.269 -2.089 -0.770 0.00 0.00 +0.009 C ATOM 23 C LIG 1 -2.187 -3.034 0.458 0.00 0.00 +0.005 C ATOM 24 C LIG 1 -3.596 -3.547 0.116 0.00 0.00 +0.001 C ATOM 25 C LIG 1 -3.412 -2.989 -1.306 0.00 0.00 +0.005 C ENDBRANCH 20 22 ENDBRANCH 18 20 ENDBRANCH 8 18 BRANCH 2 26 ATOM 26 C LIG 1 1.364 0.454 1.702 0.00 0.00 +0.159 C BRANCH 26 27 ATOM 27 C LIG 1 1.794 -0.672 0.787 0.00 0.00 -0.028 A ATOM 28 C LIG 1 1.413 -1.986 1.106 0.00 0.00 +0.006 A ATOM 29 C LIG 1 1.792 -3.059 0.296 0.00 0.00 +0.013 A ATOM 30 C LIG 1 2.570 -2.847 -0.850 0.00 0.00 +0.055 A ATOM 31 C LIG 1 2.979 -1.542 -1.153 0.00 0.00 +0.013 A ATOM 32 C LIG 1 2.600 -0.469 -0.342 0.00 0.00 +0.006 A BRANCH 30 33 ATOM 33 C LIG 1 2.996 -4.010 -1.712 0.00 0.00 +0.417 C ATOM 34 F LIG 1 4.135 -4.602 -1.258 0.00 0.00 -0.166 F ATOM 35 F LIG 1 3.245 -3.659 -3.005 0.00 0.00 -0.166 F ATOM 36 F LIG 1 2.059 -4.997 -1.771 0.00 0.00 -0.166 F ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 2 26 TORSDOF 10