REMARK Name = BDB020096 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.223 -0.345 0.595 0.00 0.00 -0.013 A ATOM 2 C LIG 1 0.160 -0.167 0.486 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.708 1.118 0.556 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -0.132 2.230 0.698 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -1.523 2.071 0.792 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -2.054 0.770 0.759 0.00 0.00 +0.014 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 -2.308 -3.663 -0.229 0.00 0.00 -0.271 N ATOM 8 N LIG 1 -2.932 -3.608 0.961 0.00 0.00 -0.167 NA ATOM 9 C LIG 1 -2.633 -2.383 1.443 0.00 0.00 +0.173 A ATOM 10 C LIG 1 -1.793 -1.675 0.532 0.00 0.00 +0.032 A ATOM 11 C LIG 1 -1.598 -2.538 -0.524 0.00 0.00 +0.117 A BRANCH 9 12 ATOM 12 C LIG 1 -3.128 -1.887 2.774 0.00 0.00 +0.437 C ATOM 13 F LIG 1 -2.123 -1.345 3.518 0.00 0.00 -0.164 F ATOM 14 F LIG 1 -4.069 -0.911 2.637 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -3.689 -2.858 3.545 0.00 0.00 -0.164 F ENDBRANCH 9 12 BRANCH 7 17 ATOM 16 C LIG 1 -3.693 -4.840 -1.892 0.00 0.00 +0.029 C ATOM 17 C LIG 1 -2.429 -4.852 -1.052 0.00 0.00 +0.140 C ENDBRANCH 7 17 ENDBRANCH 1 10 BRANCH 3 18 ATOM 18 C LIG 1 2.173 1.349 0.446 0.00 0.00 +0.245 C ATOM 19 N LIG 1 2.984 0.358 0.951 0.00 0.00 -0.304 N ATOM 20 H LIG 1 2.587 -0.426 1.445 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 2.592 2.389 -0.048 0.00 0.00 -0.270 OA BRANCH 19 22 ATOM 22 C LIG 1 4.424 0.417 0.810 0.00 0.00 +0.107 C BRANCH 22 23 ATOM 23 C LIG 1 4.867 -0.185 -0.514 0.00 0.00 -0.025 A ATOM 24 C LIG 1 4.447 -1.465 -0.920 0.00 0.00 +0.027 A ATOM 25 C LIG 1 4.859 -2.001 -2.145 0.00 0.00 +0.060 A ATOM 26 CL LIG 1 4.285 -3.578 -2.561 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 5.701 -1.264 -2.982 0.00 0.00 +0.059 A ATOM 28 CL LIG 1 6.251 -1.862 -4.506 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 6.126 0.008 -2.589 0.00 0.00 +0.022 A ATOM 30 C LIG 1 5.712 0.542 -1.365 0.00 0.00 +0.007 A ENDBRANCH 22 23 BRANCH 22 31 ATOM 31 C LIG 1 5.061 -0.327 1.959 0.00 0.00 +0.014 C ATOM 32 C LIG 1 5.177 0.330 3.314 0.00 0.00 +0.006 C ATOM 33 C LIG 1 6.411 0.091 2.490 0.00 0.00 +0.006 C ENDBRANCH 22 31 ENDBRANCH 19 22 ENDBRANCH 3 18 BRANCH 5 34 ATOM 34 C LIG 1 -2.411 3.286 0.974 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 N LIG 1 -3.644 3.195 0.219 0.00 0.00 -0.313 N ATOM 36 C LIG 1 -3.750 3.290 -1.175 0.00 0.00 +0.204 A ATOM 37 N LIG 1 -2.830 3.406 -2.063 0.00 0.00 -0.268 NA ATOM 38 H LIG 1 -1.916 3.398 -1.609 0.00 0.00 +0.190 HD ATOM 39 N LIG 1 -5.126 3.241 -1.416 0.00 0.00 -0.320 N ATOM 40 C LIG 1 -5.702 3.417 -2.725 0.00 0.00 +0.152 C ATOM 41 C LIG 1 -5.816 3.169 -0.217 0.00 0.00 +0.106 A ATOM 42 C LIG 1 -4.918 3.136 0.777 0.00 0.00 +0.107 A ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 9