REMARK Name = BDB037529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.538 -1.547 0.407 0.00 0.00 -0.249 N ATOM 2 C LIG 1 -1.167 -1.455 0.416 0.00 0.00 +0.130 A ATOM 3 N LIG 1 -0.182 -2.447 0.296 0.00 0.00 -0.255 N ATOM 4 C LIG 1 1.166 -2.025 0.378 0.00 0.00 +0.242 C ATOM 5 C LIG 1 1.439 -0.663 1.069 0.00 0.00 +0.172 C ATOM 6 C LIG 1 0.482 0.441 0.592 0.00 0.00 +0.084 C ATOM 7 O LIG 1 2.100 -2.725 -0.030 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -0.901 -0.103 0.535 0.00 0.00 +0.034 A ATOM 9 C LIG 1 -2.158 0.560 0.581 0.00 0.00 +0.153 A ATOM 10 N LIG 1 -3.149 -0.345 0.518 0.00 0.00 -0.165 NA ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 -2.386 2.017 0.708 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.599 2.557 0.290 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -3.832 3.977 0.319 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -5.239 4.244 -0.133 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -5.883 2.913 -0.415 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -4.808 4.616 1.260 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -4.735 1.866 -0.365 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -1.501 2.746 1.164 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -4.398 1.417 -1.732 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -4.153 1.064 -2.812 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 9 11 BRANCH 6 21 ATOM 21 C LIG 1 0.777 1.036 -0.783 0.00 0.00 -0.037 A ATOM 22 C LIG 1 0.804 0.279 -1.969 0.00 0.00 +0.007 A ATOM 23 C LIG 1 1.102 0.879 -3.195 0.00 0.00 +0.038 A ATOM 24 C LIG 1 1.377 2.239 -3.248 0.00 0.00 +0.123 A ATOM 25 F LIG 1 1.665 2.810 -4.424 0.00 0.00 -0.205 F ATOM 26 C LIG 1 1.359 3.012 -2.097 0.00 0.00 +0.038 A ATOM 27 C LIG 1 1.060 2.414 -0.871 0.00 0.00 +0.007 A ENDBRANCH 6 21 BRANCH 5 28 ATOM 28 N LIG 1 2.849 -0.284 0.916 0.00 0.00 -0.299 N ATOM 29 H LIG 1 3.198 -0.310 -0.035 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 3.758 -0.527 1.923 0.00 0.00 +0.245 C ATOM 31 O LIG 1 3.441 -0.900 3.046 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 5.192 -0.329 1.573 0.00 0.00 +0.037 A ATOM 33 C LIG 1 5.596 0.576 0.581 0.00 0.00 +0.025 A ATOM 34 C LIG 1 6.960 0.747 0.284 0.00 0.00 +0.056 A ATOM 35 C LIG 1 7.910 -0.008 0.990 0.00 0.00 +0.012 A ATOM 36 C LIG 1 7.511 -0.899 1.988 0.00 0.00 +0.001 A ATOM 37 C LIG 1 6.156 -1.054 2.282 0.00 0.00 +0.013 A BRANCH 34 38 ATOM 38 C LIG 1 7.390 1.707 -0.798 0.00 0.00 +0.417 C ATOM 39 F LIG 1 6.609 2.822 -0.856 0.00 0.00 -0.166 F ATOM 40 F LIG 1 7.333 1.146 -2.036 0.00 0.00 -0.166 F ATOM 41 F LIG 1 8.667 2.155 -0.646 0.00 0.00 -0.166 F ENDBRANCH 34 38 ENDBRANCH 30 32 ENDBRANCH 5 28 BRANCH 3 42 ATOM 42 C LIG 1 -0.395 -3.819 -0.157 0.00 0.00 +0.112 C ATOM 43 C LIG 1 -0.518 -3.914 -1.671 0.00 0.00 +0.025 C ENDBRANCH 3 42 BRANCH 1 44 ATOM 44 C LIG 1 -3.411 -2.707 0.367 0.00 0.00 +0.145 C BRANCH 44 46 ATOM 45 C LIG 1 -4.455 -4.590 1.667 0.00 0.00 +0.005 C ATOM 46 C LIG 1 -3.579 -3.350 1.741 0.00 0.00 +0.020 C ENDBRANCH 44 46 ENDBRANCH 1 44 TORSDOF 9