REMARK Name = BDB040951 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.131 -1.706 1.425 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.839 -1.179 0.340 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.914 0.163 0.011 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.614 0.195 -1.225 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -2.867 -1.042 -1.664 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -3.049 1.351 -2.051 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -1.378 1.216 0.920 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -0.333 0.646 1.903 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -2.663 -1.833 -0.578 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -0.595 -0.805 2.362 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -0.157 -1.199 3.449 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.874 2.402 0.106 0.00 0.00 -0.037 A ATOM 13 C LIG 1 -0.002 2.260 -0.994 0.00 0.00 +0.010 A ATOM 14 C LIG 1 0.478 3.376 -1.695 0.00 0.00 -0.015 A ATOM 15 C LIG 1 1.429 3.216 -2.842 0.00 0.00 +0.047 C ATOM 16 C LIG 1 0.096 4.647 -1.267 0.00 0.00 +0.126 A ATOM 17 F LIG 1 0.556 5.732 -1.906 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -0.753 4.817 -0.181 0.00 0.00 +0.039 A ATOM 19 C LIG 1 -1.234 3.701 0.505 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 20 ATOM 20 C LIG 1 -3.442 -3.018 -0.451 0.00 0.00 +0.067 A ATOM 21 C LIG 1 -3.888 -3.672 -1.608 0.00 0.00 +0.028 A ATOM 22 C LIG 1 -4.679 -4.818 -1.506 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -5.050 -5.301 -0.251 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -4.642 -4.632 0.902 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -3.848 -3.487 0.807 0.00 0.00 +0.028 A ENDBRANCH 9 20 BRANCH 8 26 ATOM 26 N LIG 1 1.048 0.633 1.392 0.00 0.00 -0.299 N ATOM 27 H LIG 1 1.302 -0.112 0.757 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 2.038 1.394 1.977 0.00 0.00 +0.245 C ATOM 29 O LIG 1 1.845 2.162 2.912 0.00 0.00 -0.270 OA BRANCH 28 30 ATOM 30 C LIG 1 3.406 1.230 1.419 0.00 0.00 +0.037 A ATOM 31 C LIG 1 3.620 0.956 0.061 0.00 0.00 +0.025 A ATOM 32 C LIG 1 4.926 0.821 -0.442 0.00 0.00 +0.056 A ATOM 33 C LIG 1 6.012 0.981 0.433 0.00 0.00 +0.012 A ATOM 34 C LIG 1 5.801 1.267 1.783 0.00 0.00 +0.001 A ATOM 35 C LIG 1 4.501 1.397 2.274 0.00 0.00 +0.013 A BRANCH 32 36 ATOM 36 C LIG 1 5.149 0.559 -1.912 0.00 0.00 +0.417 C ATOM 37 F LIG 1 4.158 -0.196 -2.468 0.00 0.00 -0.166 F ATOM 38 F LIG 1 5.196 1.708 -2.641 0.00 0.00 -0.166 F ATOM 39 F LIG 1 6.311 -0.103 -2.170 0.00 0.00 -0.166 F ENDBRANCH 32 36 ENDBRANCH 28 30 ENDBRANCH 8 26 BRANCH 1 41 ATOM 40 C LIG 1 0.706 -3.370 1.320 0.00 0.00 +0.025 C ATOM 41 C LIG 1 -0.774 -3.118 1.600 0.00 0.00 +0.112 C ENDBRANCH 1 41 TORSDOF 6