REMARK Name = BDB019930 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.260 0.155 -0.683 0.00 0.00 -0.029 A ATOM 2 C LIG 1 2.899 1.366 -0.373 0.00 0.00 +0.013 A ATOM 3 C LIG 1 2.167 2.498 0.026 0.00 0.00 -0.015 A ATOM 4 C LIG 1 0.770 2.397 0.112 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.112 1.204 -0.214 0.00 0.00 +0.038 A ATOM 6 C LIG 1 0.859 0.090 -0.612 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 2.848 3.758 0.366 0.00 0.00 +0.001 A ATOM 8 C LIG 1 3.494 4.568 -0.592 0.00 0.00 +0.051 A ATOM 9 CL LIG 1 3.516 4.154 -2.274 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 4.131 5.755 -0.218 0.00 0.00 +0.059 A ATOM 11 C LIG 1 4.126 6.142 1.114 0.00 0.00 +0.125 A ATOM 12 F LIG 1 4.736 7.278 1.472 0.00 0.00 -0.205 F ATOM 13 C LIG 1 3.496 5.371 2.081 0.00 0.00 +0.039 A ATOM 14 C LIG 1 2.859 4.186 1.709 0.00 0.00 +0.013 A ENDBRANCH 3 7 BRANCH 5 15 ATOM 15 C LIG 1 -1.369 1.153 -0.068 0.00 0.00 +0.245 C ATOM 16 N LIG 1 -2.037 0.235 -0.846 0.00 0.00 -0.304 N ATOM 17 H LIG 1 -1.545 -0.323 -1.527 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 -1.929 1.912 0.716 0.00 0.00 -0.270 OA BRANCH 16 19 ATOM 19 C LIG 1 -3.454 -0.021 -0.675 0.00 0.00 +0.107 C BRANCH 19 20 ATOM 20 C LIG 1 -3.713 -0.993 0.468 0.00 0.00 -0.024 A ATOM 21 C LIG 1 -2.860 -2.076 0.739 0.00 0.00 +0.045 A ATOM 22 C LIG 1 -3.126 -2.937 1.802 0.00 0.00 +0.142 A ATOM 23 F LIG 1 -2.280 -3.953 2.031 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -4.244 -2.746 2.609 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -4.574 -3.809 3.922 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -5.105 -1.681 2.353 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -4.840 -0.811 1.290 0.00 0.00 +0.007 A ENDBRANCH 19 20 BRANCH 19 28 ATOM 28 C LIG 1 -4.018 -0.451 -2.009 0.00 0.00 +0.014 C ATOM 29 C LIG 1 -3.688 -1.777 -2.660 0.00 0.00 +0.006 C ATOM 30 C LIG 1 -5.092 -1.500 -2.196 0.00 0.00 +0.006 C ENDBRANCH 19 28 ENDBRANCH 16 19 ENDBRANCH 5 15 BRANCH 1 31 ATOM 31 C LIG 1 3.068 -1.044 -1.134 0.00 0.00 +0.144 C BRANCH 31 35 ATOM 32 N LIG 1 2.804 -3.856 -2.256 0.00 0.00 -0.253 NA ATOM 33 H LIG 1 2.747 -3.046 -2.866 0.00 0.00 +0.191 HD ATOM 34 C LIG 1 2.731 -3.501 -1.032 0.00 0.00 +0.278 C ATOM 35 N LIG 1 2.626 -2.259 -0.471 0.00 0.00 -0.278 N ATOM 36 C LIG 1 2.854 -2.374 0.960 0.00 0.00 +0.151 C ATOM 37 C LIG 1 2.525 -3.835 1.193 0.00 0.00 +0.251 C ATOM 38 O LIG 1 2.759 -4.465 -0.071 0.00 0.00 -0.464 OA ENDBRANCH 31 35 ENDBRANCH 1 31 TORSDOF 7