REMARK Name = BDB013452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.349 -0.812 -0.401 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -0.363 -0.001 0.182 0.00 0.00 +0.010 A ATOM 3 C LIG 1 0.890 -0.518 0.571 0.00 0.00 -0.013 A ATOM 4 C LIG 1 1.135 -1.887 0.398 0.00 0.00 +0.045 A ATOM 5 CL LIG 1 2.635 -2.616 0.846 0.00 0.00 -0.083 Cl ATOM 6 C LIG 1 0.151 -2.713 -0.147 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -1.077 -2.182 -0.544 0.00 0.00 +0.006 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -2.699 -0.275 -0.876 0.00 0.00 +0.060 C BRANCH 8 14 ATOM 9 C LIG 1 -7.484 -1.442 3.835 0.00 0.00 +0.175 C ATOM 10 N LIG 1 -6.991 -1.655 2.500 0.00 0.00 -0.247 N ATOM 11 C LIG 1 -5.854 -1.163 1.918 0.00 0.00 +0.089 A ATOM 12 C LIG 1 -5.903 -1.708 0.641 0.00 0.00 +0.113 A ATOM 13 C LIG 1 -4.878 -1.427 -0.274 0.00 0.00 +0.036 A ATOM 14 C LIG 1 -3.813 -0.591 0.120 0.00 0.00 -0.037 A ATOM 15 C LIG 1 -3.800 -0.060 1.423 0.00 0.00 +0.006 A ATOM 16 N LIG 1 -7.028 -2.474 0.506 0.00 0.00 -0.129 NA ATOM 17 C LIG 1 -4.816 -0.334 2.349 0.00 0.00 +0.030 A ATOM 18 N LIG 1 -7.690 -2.437 1.655 0.00 0.00 -0.065 NA ENDBRANCH 8 14 BRANCH 8 19 ATOM 19 C LIG 1 -2.757 1.215 -1.260 0.00 0.00 +0.133 C BRANCH 19 20 ATOM 20 C LIG 1 -1.859 1.523 -2.430 0.00 0.00 +0.306 C ATOM 21 O LIG 1 -0.730 1.979 -2.321 0.00 0.00 -0.251 OA BRANCH 20 22 ATOM 22 O LIG 1 -2.414 1.248 -3.630 0.00 0.00 -0.481 OA ATOM 23 H LIG 1 -3.333 0.920 -3.596 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 8 19 ENDBRANCH 1 8 BRANCH 3 24 ATOM 24 C LIG 1 1.934 0.429 1.129 0.00 0.00 +0.146 C BRANCH 24 25 ATOM 25 N LIG 1 3.051 0.705 0.178 0.00 0.00 -0.169 NA ATOM 26 S LIG 1 4.433 1.319 0.988 0.00 0.00 +0.065 S ATOM 27 O LIG 1 4.252 2.743 1.175 0.00 0.00 -0.153 OA ATOM 28 O LIG 1 4.668 0.464 2.136 0.00 0.00 -0.153 OA ATOM 29 C LIG 1 5.769 1.052 -0.136 0.00 0.00 +0.147 A ATOM 30 C LIG 1 5.761 1.620 -1.405 0.00 0.00 +0.147 A ATOM 31 C LIG 1 6.874 1.485 -2.239 0.00 0.00 +0.047 A ATOM 32 C LIG 1 7.979 0.744 -1.818 0.00 0.00 +0.004 A ATOM 33 C LIG 1 7.977 0.147 -0.559 0.00 0.00 +0.002 A ATOM 34 O LIG 1 4.714 2.344 -1.896 0.00 0.00 -0.489 OA ATOM 35 C LIG 1 3.590 1.492 -2.149 0.00 0.00 +0.246 C ATOM 36 C LIG 1 6.877 0.304 0.286 0.00 0.00 +0.032 A ATOM 37 C LIG 1 2.597 1.530 -0.994 0.00 0.00 +0.151 C ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 7