REMARK Name = BDB005454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.783 0.886 0.351 0.00 0.00 -0.252 N ATOM 2 C LIG 1 0.888 -0.126 1.007 0.00 0.00 +0.161 C ATOM 3 C LIG 1 -0.425 0.490 0.765 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -0.351 1.664 0.095 0.00 0.00 +0.150 A ATOM 5 N LIG 1 -1.577 2.191 -0.118 0.00 0.00 -0.222 NA ATOM 6 C LIG 1 -2.426 1.304 0.402 0.00 0.00 +0.146 A ATOM 7 N LIG 1 -1.740 0.254 1.020 0.00 0.00 -0.322 N ATOM 8 C LIG 1 1.025 1.978 -0.197 0.00 0.00 +0.272 C ATOM 9 O LIG 1 1.419 2.978 -0.776 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 16 ATOM 10 N LIG 1 5.341 1.476 -0.479 0.00 0.00 -0.312 N ATOM 11 C LIG 1 6.039 0.506 0.246 0.00 0.00 +0.270 A ATOM 12 O LIG 1 7.254 0.344 0.173 0.00 0.00 -0.266 OA ATOM 13 C LIG 1 5.191 -0.336 1.143 0.00 0.00 +0.107 A ATOM 14 CL LIG 1 5.965 -1.502 2.148 0.00 0.00 -0.078 Cl ATOM 15 C LIG 1 3.861 -0.173 1.173 0.00 0.00 +0.050 A ATOM 16 C LIG 1 3.179 0.803 0.336 0.00 0.00 +0.055 A ATOM 17 C LIG 1 3.958 1.590 -0.433 0.00 0.00 +0.112 A BRANCH 10 19 ATOM 18 C LIG 1 6.204 1.723 -2.781 0.00 0.00 +0.027 C ATOM 19 C LIG 1 6.090 2.338 -1.395 0.00 0.00 +0.121 C ENDBRANCH 10 19 ENDBRANCH 1 16 BRANCH 2 20 ATOM 20 C LIG 1 1.000 -1.556 0.483 0.00 0.00 -0.018 A ATOM 21 C LIG 1 0.961 -1.934 -0.882 0.00 0.00 -0.044 A ATOM 22 C LIG 1 0.792 -0.956 -2.015 0.00 0.00 +0.044 C ATOM 23 C LIG 1 1.076 -3.298 -1.222 0.00 0.00 +0.023 A ATOM 24 C LIG 1 1.213 -4.277 -0.242 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 1.346 -5.931 -0.693 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 1.237 -3.922 1.098 0.00 0.00 +0.020 A ATOM 27 C LIG 1 1.129 -2.578 1.455 0.00 0.00 +0.007 A ENDBRANCH 2 20 BRANCH 6 28 ATOM 28 C LIG 1 -3.878 1.444 0.320 0.00 0.00 +0.059 A ATOM 29 C LIG 1 -4.634 0.719 -0.612 0.00 0.00 +0.131 A ATOM 30 C LIG 1 -6.024 0.855 -0.661 0.00 0.00 +0.046 A ATOM 31 C LIG 1 -6.663 1.759 0.187 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -5.915 2.526 1.081 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -4.528 2.374 1.143 0.00 0.00 +0.015 A BRANCH 29 34 ATOM 34 O LIG 1 -4.004 -0.176 -1.441 0.00 0.00 -0.494 OA ATOM 35 C LIG 1 -4.063 0.266 -2.801 0.00 0.00 +0.277 C ENDBRANCH 29 34 ENDBRANCH 6 28 BRANCH 7 36 ATOM 36 C LIG 1 -2.251 -0.852 1.822 0.00 0.00 +0.083 C ATOM 37 C LIG 1 -3.205 -0.429 2.939 0.00 0.00 +0.030 C ATOM 38 C LIG 1 -2.828 -1.988 0.982 0.00 0.00 +0.030 C ENDBRANCH 7 36 TORSDOF 6