REMARK Name = BDB020110 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.788 0.112 1.155 0.00 0.00 +0.140 A ATOM 2 C LIG 1 -2.190 -0.002 1.221 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -2.973 1.135 0.962 0.00 0.00 +0.017 A ATOM 4 C LIG 1 -2.387 2.364 0.624 0.00 0.00 -0.026 A ATOM 5 C LIG 1 -0.991 2.446 0.533 0.00 0.00 +0.022 A ATOM 6 C LIG 1 -0.186 1.324 0.776 0.00 0.00 +0.079 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.864 -1.268 1.517 0.00 0.00 +0.005 C ATOM 8 C LIG 1 -2.547 -2.596 0.873 0.00 0.00 +0.208 C ATOM 9 N LIG 1 -3.629 -3.512 1.415 0.00 0.00 -0.225 NA ATOM 10 H LIG 1 -3.177 -4.345 1.799 0.00 0.00 +0.145 HD ATOM 11 N LIG 1 -4.250 -2.773 2.464 0.00 0.00 -0.276 N ATOM 12 C LIG 1 -5.561 -3.189 2.946 0.00 0.00 +0.149 C ATOM 13 C LIG 1 -3.853 -1.461 2.394 0.00 0.00 +0.093 C BRANCH 8 14 ATOM 14 C LIG 1 -2.490 -2.582 -0.670 0.00 0.00 +0.410 C ATOM 15 F LIG 1 -1.430 -1.870 -1.126 0.00 0.00 -0.169 F ATOM 16 F LIG 1 -2.339 -3.841 -1.156 0.00 0.00 -0.169 F ATOM 17 F LIG 1 -3.602 -2.059 -1.236 0.00 0.00 -0.169 F ENDBRANCH 8 14 ENDBRANCH 2 7 BRANCH 6 18 ATOM 18 C LIG 1 1.283 1.492 0.594 0.00 0.00 +0.248 C ATOM 19 N LIG 1 1.970 0.389 0.144 0.00 0.00 -0.304 N ATOM 20 H LIG 1 1.471 -0.488 0.086 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 1.811 2.574 0.821 0.00 0.00 -0.270 OA BRANCH 19 22 ATOM 22 C LIG 1 3.403 0.400 -0.070 0.00 0.00 +0.107 C BRANCH 22 23 ATOM 23 C LIG 1 3.808 -0.515 -1.219 0.00 0.00 -0.027 A ATOM 24 C LIG 1 4.762 -0.058 -2.151 0.00 0.00 +0.011 A ATOM 25 C LIG 1 5.181 -0.862 -3.222 0.00 0.00 -0.015 A ATOM 26 C LIG 1 6.168 -0.348 -4.224 0.00 0.00 +0.047 C ATOM 27 C LIG 1 4.616 -2.128 -3.367 0.00 0.00 +0.126 A ATOM 28 F LIG 1 4.978 -2.910 -4.394 0.00 0.00 -0.205 F ATOM 29 C LIG 1 3.676 -2.605 -2.461 0.00 0.00 +0.039 A ATOM 30 C LIG 1 3.276 -1.805 -1.389 0.00 0.00 +0.008 A ENDBRANCH 22 23 BRANCH 22 31 ATOM 31 C LIG 1 4.101 0.127 1.243 0.00 0.00 +0.014 C ATOM 32 C LIG 1 4.228 -1.240 1.877 0.00 0.00 +0.006 C ATOM 33 C LIG 1 5.455 -0.539 1.358 0.00 0.00 +0.006 C ENDBRANCH 22 31 ENDBRANCH 19 22 ENDBRANCH 6 18 BRANCH 1 34 ATOM 34 O LIG 1 -0.021 -0.994 1.452 0.00 0.00 -0.491 OA BRANCH 34 36 ATOM 35 C LIG 1 0.858 -2.349 3.215 0.00 0.00 +0.048 C ATOM 36 C LIG 1 0.365 -0.964 2.837 0.00 0.00 +0.226 C ENDBRANCH 34 36 ENDBRANCH 1 34 BRANCH 4 37 ATOM 37 C LIG 1 -3.248 3.569 0.299 0.00 0.00 +0.158 C BRANCH 37 38 ATOM 38 N LIG 1 -3.374 3.750 -1.151 0.00 0.00 -0.326 N ATOM 39 C LIG 1 -2.581 4.705 -1.802 0.00 0.00 +0.162 A ATOM 40 N LIG 1 -1.765 5.492 -1.159 0.00 0.00 -0.281 NA ATOM 41 H LIG 1 -1.286 6.102 -1.835 0.00 0.00 +0.188 HD ATOM 42 C LIG 1 -2.688 4.819 -3.300 0.00 0.00 +0.165 A ATOM 43 F LIG 1 -1.918 5.741 -3.906 0.00 0.00 -0.202 F ATOM 44 C LIG 1 -3.530 4.016 -3.961 0.00 0.00 +0.043 A ATOM 45 C LIG 1 -4.333 3.043 -3.248 0.00 0.00 +0.021 A ATOM 46 C LIG 1 -4.228 2.949 -1.913 0.00 0.00 +0.088 A ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 10