REMARK Name = BDB041215 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.343 -0.056 1.224 0.00 0.00 -0.322 N ATOM 2 H LIG 1 0.329 0.463 1.782 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.645 0.136 1.685 0.00 0.00 +0.166 A ATOM 4 C LIG 1 -1.925 0.558 2.978 0.00 0.00 +0.192 A ATOM 5 C LIG 1 -3.227 0.722 3.410 0.00 0.00 +0.115 A ATOM 6 C LIG 1 -3.147 1.149 4.754 0.00 0.00 +0.069 A ATOM 7 C LIG 1 -1.804 1.223 5.053 0.00 0.00 +0.198 A ATOM 8 N LIG 1 -4.299 0.493 2.624 0.00 0.00 -0.224 NA ATOM 9 C LIG 1 -3.972 0.103 1.375 0.00 0.00 +0.163 A ATOM 10 O LIG 1 -1.049 0.868 3.976 0.00 0.00 -0.458 OA ATOM 11 N LIG 1 -2.717 -0.092 0.889 0.00 0.00 -0.209 NA BRANCH 9 12 ATOM 12 C LIG 1 -5.079 -0.177 0.440 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -6.189 0.698 0.287 0.00 0.00 -0.034 A ATOM 14 C LIG 1 -7.218 0.313 -0.600 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -7.154 -0.866 -1.343 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -6.054 -1.700 -1.217 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -5.030 -1.359 -0.335 0.00 0.00 +0.012 A BRANCH 13 18 ATOM 18 C LIG 1 -6.317 2.010 1.042 0.00 0.00 +0.020 C ATOM 19 C LIG 1 -5.303 3.111 0.818 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -6.704 3.283 0.321 0.00 0.00 +0.009 C ENDBRANCH 13 18 ENDBRANCH 9 12 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 -0.176 0.068 -0.212 0.00 0.00 +0.138 C BRANCH 21 26 ATOM 22 C LIG 1 3.318 -1.405 -0.649 0.00 0.00 +0.131 A ATOM 23 C LIG 1 4.035 -0.330 -1.195 0.00 0.00 +0.059 A ATOM 24 C LIG 1 3.348 0.864 -1.456 0.00 0.00 +0.015 A ATOM 25 C LIG 1 1.992 0.997 -1.139 0.00 0.00 +0.006 A ATOM 26 C LIG 1 1.290 -0.067 -0.557 0.00 0.00 -0.027 A ATOM 27 C LIG 1 1.968 -1.269 -0.310 0.00 0.00 +0.051 A BRANCH 23 28 ATOM 28 C LIG 1 5.456 -0.413 -1.544 0.00 0.00 +0.145 A ATOM 29 N LIG 1 6.477 -0.783 -0.695 0.00 0.00 -0.333 N ATOM 30 C LIG 1 6.380 -1.094 0.712 0.00 0.00 +0.150 C ATOM 31 C LIG 1 7.652 -0.747 -1.398 0.00 0.00 +0.119 A ATOM 32 C LIG 1 7.322 -0.313 -2.668 0.00 0.00 +0.162 A ATOM 33 N LIG 1 5.953 -0.091 -2.727 0.00 0.00 -0.223 NA BRANCH 32 34 ATOM 34 C LIG 1 8.222 -0.083 -3.845 0.00 0.00 +0.436 C ATOM 35 F LIG 1 8.264 1.224 -4.216 0.00 0.00 -0.164 F ATOM 36 F LIG 1 7.841 -0.794 -4.939 0.00 0.00 -0.164 F ATOM 37 F LIG 1 9.508 -0.448 -3.580 0.00 0.00 -0.164 F ENDBRANCH 32 34 ENDBRANCH 23 28 BRANCH 22 39 ATOM 38 C LIG 1 3.704 -3.508 -1.478 0.00 0.00 +0.277 C ATOM 39 O LIG 1 3.933 -2.605 -0.393 0.00 0.00 -0.494 OA ENDBRANCH 22 39 ENDBRANCH 21 26 ENDBRANCH 1 21 TORSDOF 8