REMARK Name = BDB022353 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.968 -0.617 -0.103 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -2.560 -0.135 -0.177 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.965 0.125 -1.424 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -0.654 0.621 -1.461 0.00 0.00 +0.028 A ATOM 5 C LIG 1 0.076 0.825 -0.285 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -0.462 0.508 0.959 0.00 0.00 +0.033 A ATOM 7 N LIG 1 -2.694 -0.134 -2.622 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -2.082 0.110 -3.918 0.00 0.00 +0.152 C ATOM 9 C LIG 1 -3.971 -0.666 -2.592 0.00 0.00 +0.253 A ATOM 10 O LIG 1 -4.631 -0.952 -3.591 0.00 0.00 -0.268 OA ATOM 11 C LIG 1 -1.790 0.053 0.992 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -4.584 -0.879 -1.264 0.00 0.00 +0.093 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -4.531 -0.732 1.171 0.00 0.00 -0.334 N ATOM 14 H LIG 1 -4.359 0.136 1.685 0.00 0.00 +0.147 HD BRANCH 13 16 ATOM 15 C LIG 1 -6.068 -2.689 1.200 0.00 0.00 +0.036 C ATOM 16 C LIG 1 -5.887 -1.207 1.530 0.00 0.00 +0.135 C BRANCH 16 17 ATOM 17 C LIG 1 -6.994 -0.283 1.024 0.00 0.00 +0.149 A ATOM 18 N LIG 1 -7.880 -0.750 0.119 0.00 0.00 -0.238 NA ATOM 19 C LIG 1 -8.803 0.121 -0.330 0.00 0.00 +0.114 A ATOM 20 C LIG 1 -8.880 1.427 0.089 0.00 0.00 +0.039 A ATOM 21 C LIG 1 -7.942 1.809 1.017 0.00 0.00 +0.114 A ATOM 22 N LIG 1 -6.995 0.984 1.502 0.00 0.00 -0.238 NA ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 6 23 ATOM 23 N LIG 1 0.217 0.714 2.177 0.00 0.00 -0.298 N ATOM 24 H LIG 1 -0.265 0.299 2.969 0.00 0.00 +0.154 HD BRANCH 23 25 ATOM 25 C LIG 1 1.608 0.803 2.447 0.00 0.00 +0.147 A ATOM 26 C LIG 1 2.022 1.135 3.731 0.00 0.00 +0.099 A ATOM 27 CL LIG 1 0.933 1.389 5.038 0.00 0.00 -0.078 Cl ATOM 28 C LIG 1 3.379 1.234 3.926 0.00 0.00 +0.137 A ATOM 29 N LIG 1 4.289 1.033 2.955 0.00 0.00 -0.221 NA ATOM 30 C LIG 1 3.818 0.725 1.736 0.00 0.00 +0.220 A ATOM 31 N LIG 1 2.507 0.608 1.461 0.00 0.00 -0.198 NA BRANCH 30 32 ATOM 32 N LIG 1 4.732 0.528 0.698 0.00 0.00 -0.298 N ATOM 33 C LIG 1 4.504 -0.287 -0.455 0.00 0.00 +0.116 C ATOM 34 C LIG 1 6.041 -0.315 -0.639 0.00 0.00 +0.006 C ATOM 35 C LIG 1 6.613 -1.693 -0.975 0.00 0.00 +0.038 C ATOM 36 C LIG 1 8.134 -1.602 -1.006 0.00 0.00 +0.160 C ATOM 37 O LIG 1 8.552 -0.629 -1.966 0.00 0.00 -0.380 OA ATOM 38 C LIG 1 8.100 0.683 -1.624 0.00 0.00 +0.160 C ATOM 39 C LIG 1 6.577 0.737 -1.621 0.00 0.00 +0.038 C ATOM 40 C LIG 1 6.081 0.083 0.860 0.00 0.00 +0.116 C ENDBRANCH 30 32 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 6