REMARK Name = BDB006991 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.161 0.325 0.050 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.950 -0.807 -0.110 0.00 0.00 -0.269 N ATOM 3 C LIG 1 2.284 -0.940 0.326 0.00 0.00 +0.043 A ATOM 4 C LIG 1 2.788 -2.185 -0.030 0.00 0.00 -0.001 A ATOM 5 C LIG 1 4.083 -2.501 0.316 0.00 0.00 +0.117 A ATOM 6 N LIG 1 4.882 -1.648 0.991 0.00 0.00 -0.259 NA ATOM 7 C LIG 1 4.370 -0.431 1.333 0.00 0.00 +0.047 A ATOM 8 C LIG 1 1.786 -3.006 -0.790 0.00 0.00 +0.009 C ATOM 9 C LIG 1 2.250 -3.248 -2.231 0.00 0.00 +0.017 C ATOM 10 C LIG 1 1.492 -4.337 -0.091 0.00 0.00 +0.017 C ATOM 11 C LIG 1 3.071 -0.037 1.015 0.00 0.00 +0.047 A ATOM 12 C LIG 1 0.548 -2.072 -0.756 0.00 0.00 +0.124 C ATOM 13 O LIG 1 0.567 1.373 0.558 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 14 ATOM 14 C LIG 1 -1.292 0.226 -0.471 0.00 0.00 +0.181 C BRANCH 14 21 ATOM 15 C LIG 1 -2.953 -1.835 3.187 0.00 0.00 +0.025 C ATOM 16 C LIG 1 -2.920 -1.254 1.773 0.00 0.00 +0.065 C ATOM 17 N LIG 1 -4.291 -1.233 1.233 0.00 0.00 -0.311 NA ATOM 18 H LIG 1 -4.884 -0.709 1.877 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 -4.328 -0.550 -0.076 0.00 0.00 +0.101 C ATOM 20 C LIG 1 -3.664 0.859 -0.062 0.00 0.00 +0.091 C ATOM 21 N LIG 1 -2.267 0.838 0.470 0.00 0.00 -0.287 NA ATOM 22 C LIG 1 -2.268 0.154 1.784 0.00 0.00 +0.103 C BRANCH 20 23 ATOM 23 C LIG 1 -3.778 1.575 -1.436 0.00 0.00 +0.146 C BRANCH 23 24 ATOM 24 N LIG 1 -5.149 1.943 -1.801 0.00 0.00 -0.298 N ATOM 25 C LIG 1 -5.873 1.103 -2.660 0.00 0.00 +0.348 A ATOM 26 O LIG 1 -5.377 0.065 -3.094 0.00 0.00 -0.244 OA ATOM 27 N LIG 1 -7.156 1.466 -2.993 0.00 0.00 -0.201 NA ATOM 28 C LIG 1 -7.637 2.553 -2.499 0.00 0.00 +0.118 A ATOM 29 C LIG 1 -6.938 3.469 -1.591 0.00 0.00 +0.038 A ATOM 30 C LIG 1 -5.696 3.100 -1.285 0.00 0.00 +0.092 A ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 14 21 ENDBRANCH 1 14 BRANCH 7 31 ATOM 31 C LIG 1 5.293 0.516 2.067 0.00 0.00 +0.093 C BRANCH 31 32 ATOM 32 C LIG 1 5.903 1.567 1.172 0.00 0.00 -0.006 A ATOM 33 C LIG 1 5.460 2.893 1.225 0.00 0.00 +0.130 A ATOM 34 F LIG 1 4.495 3.240 2.088 0.00 0.00 -0.205 F ATOM 35 C LIG 1 6.000 3.871 0.398 0.00 0.00 +0.077 A ATOM 36 C LIG 1 6.997 3.516 -0.498 0.00 0.00 +0.126 A ATOM 37 F LIG 1 7.525 4.449 -1.301 0.00 0.00 -0.205 F ATOM 38 C LIG 1 7.458 2.205 -0.579 0.00 0.00 +0.039 A ATOM 39 C LIG 1 6.911 1.229 0.255 0.00 0.00 +0.009 A ENDBRANCH 31 32 ENDBRANCH 7 31 TORSDOF 6