REMARK Name = BDB056141 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.874 -0.756 -0.860 0.00 0.00 +0.080 C ATOM 2 C LIG 1 -2.700 0.807 -0.944 0.00 0.00 +0.109 C ATOM 3 C LIG 1 -1.296 1.035 -0.259 0.00 0.00 +0.074 C ATOM 4 C LIG 1 -0.643 -0.362 -0.190 0.00 0.00 +0.150 C ATOM 5 N LIG 1 -1.503 -1.288 -0.957 0.00 0.00 -0.300 NA ATOM 6 H LIG 1 -1.191 -1.263 -1.938 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.789 1.199 -2.450 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -4.038 1.095 -3.103 0.00 0.00 +0.130 A ATOM 9 F LIG 1 -5.101 0.634 -2.428 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -4.220 1.421 -4.444 0.00 0.00 +0.058 A ATOM 11 C LIG 1 -3.133 1.854 -5.186 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 -3.330 2.257 -6.846 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -1.878 1.948 -4.593 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.705 1.619 -3.240 0.00 0.00 +0.009 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -1.254 1.822 1.053 0.00 0.00 -0.004 A ATOM 16 C LIG 1 -1.075 3.218 0.986 0.00 0.00 +0.145 A ATOM 17 F LIG 1 -0.943 3.793 -0.220 0.00 0.00 -0.204 F ATOM 18 C LIG 1 -1.036 4.007 2.136 0.00 0.00 +0.076 A ATOM 19 CL LIG 1 -0.803 5.709 2.026 0.00 0.00 -0.081 Cl ATOM 20 C LIG 1 -1.181 3.414 3.386 0.00 0.00 +0.023 A ATOM 21 C LIG 1 -1.371 2.035 3.477 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -1.410 1.245 2.322 0.00 0.00 +0.007 A ENDBRANCH 3 15 BRANCH 4 23 ATOM 23 C LIG 1 0.759 -0.310 -0.826 0.00 0.00 +0.236 C ATOM 24 N LIG 1 1.739 0.036 0.072 0.00 0.00 -0.268 N ATOM 25 H LIG 1 1.535 0.187 1.051 0.00 0.00 +0.156 HD ATOM 26 O LIG 1 0.912 -0.506 -2.031 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 3.067 0.205 -0.224 0.00 0.00 +0.147 A ATOM 28 N LIG 1 3.896 0.549 0.764 0.00 0.00 -0.156 NA ATOM 29 N LIG 1 5.102 0.628 0.173 0.00 0.00 -0.267 N ATOM 30 C LIG 1 5.061 0.373 -1.167 0.00 0.00 +0.110 A ATOM 31 C LIG 1 3.748 0.081 -1.452 0.00 0.00 +0.065 A BRANCH 29 32 ATOM 32 C LIG 1 6.265 1.015 0.944 0.00 0.00 +0.177 C BRANCH 32 33 ATOM 33 C LIG 1 6.964 -0.127 1.709 0.00 0.00 +0.080 C ATOM 34 C LIG 1 7.418 -1.264 0.788 0.00 0.00 +0.043 C ATOM 35 C LIG 1 6.096 -0.680 2.841 0.00 0.00 +0.043 C BRANCH 33 36 ATOM 36 O LIG 1 8.140 0.419 2.336 0.00 0.00 -0.387 OA ATOM 37 H LIG 1 8.816 0.575 1.653 0.00 0.00 +0.210 HD ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 24 27 ENDBRANCH 4 23 BRANCH 2 38 ATOM 38 C LIG 1 -3.763 1.536 -0.199 0.00 0.00 +0.076 C ATOM 39 N LIG 1 -4.579 2.105 0.402 0.00 0.00 -0.196 NA ENDBRANCH 2 38 BRANCH 1 40 ATOM 40 C LIG 1 -3.610 -1.293 0.397 0.00 0.00 +0.026 C BRANCH 40 42 ATOM 41 C LIG 1 -4.788 -3.064 1.720 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -3.821 -2.833 0.537 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -2.514 -3.579 0.855 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -4.454 -3.435 -0.728 0.00 0.00 +0.010 C ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 10