REMARK Name = BDB011312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.167 -0.756 0.731 0.00 0.00 +0.090 A ATOM 2 N LIG 1 -1.385 0.163 0.013 0.00 0.00 -0.336 N ATOM 3 C LIG 1 -0.118 -0.346 -0.047 0.00 0.00 +0.060 A ATOM 4 C LIG 1 1.197 0.028 -0.632 0.00 0.00 +0.159 C ATOM 5 N LIG 1 1.984 -1.188 -0.260 0.00 0.00 -0.254 N ATOM 6 C LIG 1 1.213 -2.162 0.415 0.00 0.00 +0.256 C ATOM 7 O LIG 1 1.516 -3.286 0.777 0.00 0.00 -0.269 OA ATOM 8 C LIG 1 -0.088 -1.578 0.546 0.00 0.00 +0.096 A ATOM 9 C LIG 1 -1.349 -1.831 1.048 0.00 0.00 +0.161 A ATOM 10 F LIG 1 -1.731 -2.926 1.712 0.00 0.00 -0.202 F ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 3.338 -1.364 -0.663 0.00 0.00 +0.042 A ATOM 12 C LIG 1 4.319 -1.952 0.166 0.00 0.00 -0.029 A ATOM 13 C LIG 1 4.088 -2.355 1.599 0.00 0.00 +0.045 C ATOM 14 C LIG 1 5.625 -2.140 -0.333 0.00 0.00 +0.006 A ATOM 15 C LIG 1 5.981 -1.707 -1.607 0.00 0.00 +0.020 A ATOM 16 C LIG 1 5.030 -1.083 -2.399 0.00 0.00 +0.043 A ATOM 17 CL LIG 1 5.456 -0.528 -3.972 0.00 0.00 -0.083 Cl ATOM 18 C LIG 1 3.725 -0.910 -1.937 0.00 0.00 +0.043 A ENDBRANCH 5 11 BRANCH 4 19 ATOM 19 C LIG 1 1.813 1.288 -0.050 0.00 0.00 -0.021 A ATOM 20 C LIG 1 1.972 1.459 1.338 0.00 0.00 +0.007 A ATOM 21 C LIG 1 2.560 2.616 1.854 0.00 0.00 +0.020 A ATOM 22 C LIG 1 3.001 3.613 0.988 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 3.723 5.039 1.622 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 2.864 3.460 -0.390 0.00 0.00 +0.020 A ATOM 25 C LIG 1 2.276 2.303 -0.907 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 -4.591 -0.809 0.077 0.00 0.00 +0.129 A ATOM 27 C LIG 1 -3.589 -0.589 1.043 0.00 0.00 +0.043 A ATOM 28 C LIG 1 -3.951 -0.232 2.350 0.00 0.00 +0.013 A ATOM 29 C LIG 1 -5.292 -0.075 2.694 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -6.282 -0.274 1.735 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -5.935 -0.638 0.431 0.00 0.00 +0.046 A BRANCH 26 33 ATOM 32 C LIG 1 -5.112 -1.822 -2.007 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -4.170 -1.142 -1.187 0.00 0.00 -0.494 OA ENDBRANCH 26 33 ENDBRANCH 1 27 BRANCH 2 34 ATOM 34 C LIG 1 -1.887 1.415 -0.558 0.00 0.00 +0.082 C ATOM 35 C LIG 1 -1.472 1.632 -2.013 0.00 0.00 +0.030 C ATOM 36 C LIG 1 -1.557 2.620 0.319 0.00 0.00 +0.030 C ENDBRANCH 2 34 TORSDOF 5