REMARK Name = BDB016662 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.297 -0.595 -0.043 0.00 0.00 +0.078 A ATOM 2 C LIG 1 5.187 -1.250 0.516 0.00 0.00 +0.033 A ATOM 3 C LIG 1 4.037 -0.506 0.287 0.00 0.00 +0.083 A ATOM 4 C LIG 1 3.917 0.742 -0.400 0.00 0.00 +0.185 A ATOM 5 N LIG 1 2.652 1.168 -0.414 0.00 0.00 -0.148 NA ATOM 6 N LIG 1 1.984 0.198 0.242 0.00 0.00 -0.225 N ATOM 7 C LIG 1 0.583 0.351 0.564 0.00 0.00 +0.141 C ATOM 8 C LIG 1 -0.365 0.473 -0.646 0.00 0.00 +0.082 C ATOM 9 C LIG 1 -1.719 0.040 -0.032 0.00 0.00 +0.135 C ATOM 10 C LIG 1 -2.787 -0.311 -1.041 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -3.899 0.512 -0.841 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -5.036 0.428 -1.617 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -5.041 -0.531 -2.631 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -3.935 -1.373 -2.845 0.00 0.00 +0.020 A ATOM 15 CL LIG 1 -6.430 -0.689 -3.636 0.00 0.00 -0.083 Cl ATOM 16 N LIG 1 -3.675 1.378 0.219 0.00 0.00 -0.283 N ATOM 17 H LIG 1 -4.323 2.073 0.559 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -2.795 -1.268 -2.043 0.00 0.00 +0.009 A ATOM 19 N LIG 1 -1.325 -1.094 0.825 0.00 0.00 -0.276 NA ATOM 20 C LIG 1 -2.412 1.192 0.771 0.00 0.00 +0.243 C ATOM 21 O LIG 1 -1.954 1.824 1.710 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 0.026 -0.862 1.349 0.00 0.00 +0.121 C ATOM 23 C LIG 1 0.891 -2.120 1.154 0.00 0.00 +0.251 C ATOM 24 O LIG 1 2.281 -1.868 1.381 0.00 0.00 -0.474 OA ATOM 25 N LIG 1 4.999 1.364 -0.934 0.00 0.00 -0.233 NA ATOM 26 C LIG 1 2.769 -0.841 0.684 0.00 0.00 +0.223 A ATOM 27 C LIG 1 6.154 0.645 -0.723 0.00 0.00 +0.128 A ENDROOT BRANCH 8 28 ATOM 28 C LIG 1 -0.382 1.788 -1.410 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -0.565 1.764 -2.803 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.707 0.580 -3.420 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.606 2.939 -3.554 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -0.847 2.882 -5.259 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.460 4.172 -2.925 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.273 4.220 -1.545 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.235 3.040 -0.793 0.00 0.00 +0.007 A ENDBRANCH 8 28 BRANCH 1 37 ATOM 36 O LIG 1 7.839 -2.296 0.656 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 7.621 -1.238 0.098 0.00 0.00 +0.338 C BRANCH 37 38 ATOM 38 O LIG 1 8.612 -0.528 -0.466 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 9.417 -1.064 -0.299 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 1 37 BRANCH 19 40 ATOM 40 C LIG 1 -2.294 -1.767 1.672 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -2.467 -1.201 3.047 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -1.671 -1.725 4.219 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -3.135 -2.040 4.110 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 19 40 TORSDOF 5