REMARK Name = BDB051930 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.942 -1.511 -1.617 0.00 0.00 +0.038 C ATOM 2 C LIG 1 4.165 -2.238 -2.115 0.00 0.00 +0.122 C ATOM 3 N LIG 1 4.045 -3.704 -2.132 0.00 0.00 -0.306 NA ATOM 4 H LIG 1 4.089 -4.043 -1.168 0.00 0.00 +0.122 HD ATOM 5 C LIG 1 2.730 -4.085 -2.697 0.00 0.00 +0.162 C ATOM 6 C LIG 1 1.519 -3.518 -1.918 0.00 0.00 +0.287 C ATOM 7 F LIG 1 0.399 -3.722 -2.664 0.00 0.00 -0.199 F ATOM 8 F LIG 1 1.367 -4.266 -0.785 0.00 0.00 -0.199 F ATOM 9 C LIG 1 1.706 -2.061 -1.555 0.00 0.00 +0.038 C ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 0.483 -1.323 -1.169 0.00 0.00 -0.016 A ATOM 11 C LIG 1 -0.375 -1.827 -0.182 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -1.539 -1.140 0.174 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -1.873 0.067 -0.449 0.00 0.00 -0.047 A ATOM 14 C LIG 1 -1.026 0.570 -1.442 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.134 -0.122 -1.803 0.00 0.00 +0.008 A BRANCH 13 16 ATOM 16 C LIG 1 -3.145 0.790 -0.081 0.00 0.00 +0.038 C BRANCH 16 17 ATOM 17 C LIG 1 -4.229 0.605 -1.148 0.00 0.00 +0.046 C BRANCH 17 18 ATOM 18 C LIG 1 -5.554 1.245 -0.739 0.00 0.00 +0.229 C BRANCH 18 19 ATOM 19 O LIG 1 -6.058 0.546 0.397 0.00 0.00 -0.488 OA BRANCH 19 20 ATOM 20 C LIG 1 -7.365 0.752 0.751 0.00 0.00 +0.177 A ATOM 21 C LIG 1 -7.928 -0.183 1.640 0.00 0.00 +0.120 A ATOM 22 CL LIG 1 -7.005 -1.523 2.235 0.00 0.00 -0.077 Cl ATOM 23 C LIG 1 -9.256 -0.046 2.055 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -9.805 -0.937 2.896 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -10.039 1.016 1.611 0.00 0.00 +0.043 A ATOM 26 C LIG 1 -9.489 1.955 0.743 0.00 0.00 +0.045 A ATOM 27 C LIG 1 -8.164 1.820 0.322 0.00 0.00 +0.166 A ATOM 28 F LIG 1 -7.684 2.768 -0.496 0.00 0.00 -0.202 F ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 9 10 BRANCH 1 30 ATOM 29 O LIG 1 3.432 0.693 -2.203 0.00 0.00 -0.270 OA ATOM 30 C LIG 1 3.215 -0.088 -1.277 0.00 0.00 +0.245 C ATOM 31 N LIG 1 3.228 0.268 0.068 0.00 0.00 -0.290 N BRANCH 31 32 ATOM 32 C LIG 1 2.964 -0.644 1.159 0.00 0.00 +0.077 C ATOM 33 C LIG 1 3.840 -0.697 2.387 0.00 0.00 +0.024 C ATOM 34 C LIG 1 3.823 -1.852 1.439 0.00 0.00 +0.024 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 3.180 1.701 0.385 0.00 0.00 +0.145 C BRANCH 35 36 ATOM 36 C LIG 1 4.514 2.273 0.823 0.00 0.00 -0.010 A ATOM 37 C LIG 1 4.718 2.883 2.079 0.00 0.00 +0.064 A ATOM 38 CL LIG 1 3.417 2.995 3.227 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 5.983 3.404 2.409 0.00 0.00 +0.060 A ATOM 40 CL LIG 1 6.315 4.151 3.934 0.00 0.00 -0.082 Cl ATOM 41 C LIG 1 7.040 3.331 1.498 0.00 0.00 +0.021 A ATOM 42 C LIG 1 6.844 2.745 0.252 0.00 0.00 +0.002 A ATOM 43 C LIG 1 5.595 2.224 -0.081 0.00 0.00 +0.007 A ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 1 30 TORSDOF 10