REMARK Name = BDB016632 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.233 -1.835 -0.862 0.00 0.00 +0.061 A ATOM 2 C LIG 1 5.535 -1.053 0.092 0.00 0.00 +0.045 A ATOM 3 C LIG 1 4.141 -1.083 -0.064 0.00 0.00 +0.097 A ATOM 4 C LIG 1 3.530 -1.856 -1.118 0.00 0.00 +0.063 A ATOM 5 C LIG 1 2.176 -1.681 -1.015 0.00 0.00 +0.221 A ATOM 6 O LIG 1 1.149 -2.180 -1.706 0.00 0.00 -0.474 OA ATOM 7 C LIG 1 -0.101 -1.506 -1.522 0.00 0.00 +0.251 C ATOM 8 C LIG 1 -0.397 -1.217 -0.035 0.00 0.00 +0.121 C ATOM 9 N LIG 1 -1.571 -0.385 0.230 0.00 0.00 -0.276 NA ATOM 10 C LIG 1 -1.157 1.029 0.400 0.00 0.00 +0.135 C ATOM 11 C LIG 1 -1.840 2.052 -0.483 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -2.582 2.931 0.312 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -3.310 3.979 -0.211 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -3.280 4.143 -1.595 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -2.539 3.275 -2.415 0.00 0.00 +0.020 A ATOM 16 CL LIG 1 -4.169 5.430 -2.314 0.00 0.00 -0.083 Cl ATOM 17 N LIG 1 -2.468 2.589 1.650 0.00 0.00 -0.283 N ATOM 18 H LIG 1 -2.913 3.062 2.423 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -1.809 2.218 -1.860 0.00 0.00 +0.009 A ATOM 20 C LIG 1 0.392 1.036 0.277 0.00 0.00 +0.082 C ATOM 21 C LIG 1 -1.651 1.478 1.827 0.00 0.00 +0.243 C ATOM 22 O LIG 1 -1.395 0.958 2.902 0.00 0.00 -0.273 OA ATOM 23 C LIG 1 0.756 -0.424 0.603 0.00 0.00 +0.141 C ATOM 24 N LIG 1 2.029 -0.849 0.065 0.00 0.00 -0.227 N ATOM 25 C LIG 1 4.175 -2.636 -2.070 0.00 0.00 +0.016 A ATOM 26 N LIG 1 3.182 -0.475 0.654 0.00 0.00 -0.168 NA ATOM 27 C LIG 1 5.575 -2.591 -1.895 0.00 0.00 +0.016 A ENDROOT BRANCH 20 28 ATOM 28 C LIG 1 1.119 2.143 1.021 0.00 0.00 -0.003 A ATOM 29 C LIG 1 1.357 3.363 0.367 0.00 0.00 +0.145 A ATOM 30 F LIG 1 0.946 3.510 -0.903 0.00 0.00 -0.204 F ATOM 31 C LIG 1 2.008 4.420 1.006 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 2.277 5.908 0.184 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 2.438 4.276 2.322 0.00 0.00 +0.023 A ATOM 34 C LIG 1 2.213 3.074 2.990 0.00 0.00 +0.002 A ATOM 35 C LIG 1 1.559 2.018 2.347 0.00 0.00 +0.007 A ENDBRANCH 20 28 BRANCH 1 37 ATOM 36 O LIG 1 8.369 -1.246 0.087 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 7.715 -1.843 -0.747 0.00 0.00 +0.337 C BRANCH 37 38 ATOM 38 O LIG 1 8.311 -2.599 -1.685 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 9.267 -2.507 -1.485 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 1 37 BRANCH 9 40 ATOM 40 C LIG 1 -2.842 -0.699 -0.396 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -3.341 -2.111 -0.061 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -3.589 -2.347 1.430 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -4.518 -3.558 1.475 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -5.196 -3.628 0.106 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -4.715 -2.404 -0.663 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 9 40 TORSDOF 5