REMARK Name = BDB064912 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.590 -1.239 -0.186 0.00 0.00 +0.201 C ATOM 2 N LIG 1 -1.409 -1.794 -0.842 0.00 0.00 -0.264 N ATOM 3 C LIG 1 -0.128 -1.339 -0.522 0.00 0.00 +0.256 C ATOM 4 O LIG 1 0.562 -0.822 -1.414 0.00 0.00 -0.272 OA ATOM 5 C LIG 1 -1.631 -3.249 -0.805 0.00 0.00 +0.161 C ATOM 6 C LIG 1 -0.465 -4.199 -0.987 0.00 0.00 +0.038 C ATOM 7 C LIG 1 -2.397 -3.408 0.523 0.00 0.00 +0.237 C ATOM 8 O LIG 1 -2.672 -4.466 1.069 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -2.806 -2.125 0.925 0.00 0.00 -0.280 N ATOM 10 C LIG 1 -3.908 -1.955 1.845 0.00 0.00 +0.134 C ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -3.834 0.960 -0.507 0.00 0.00 +0.169 A ATOM 12 C LIG 1 -2.732 0.254 0.051 0.00 0.00 +0.038 A ATOM 13 C LIG 1 -1.861 0.982 0.877 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -2.037 2.361 1.074 0.00 0.00 +0.130 A ATOM 15 C LIG 1 -3.121 3.045 0.506 0.00 0.00 +0.082 A ATOM 16 C LIG 1 -4.053 2.337 -0.254 0.00 0.00 +0.164 A BRANCH 14 17 ATOM 17 N LIG 1 -1.084 3.098 1.911 0.00 0.00 +0.057 N ATOM 18 O LIG 1 -0.411 2.448 2.733 0.00 0.00 -0.126 OA ATOM 19 O LIG 1 -1.014 4.325 1.755 0.00 0.00 -0.126 OA ENDBRANCH 14 17 BRANCH 16 20 ATOM 20 O LIG 1 -5.229 2.874 -0.727 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 -5.442 4.269 -0.567 0.00 0.00 +0.277 C ENDBRANCH 16 20 BRANCH 11 22 ATOM 22 O LIG 1 -4.754 0.210 -1.216 0.00 0.00 -0.488 OA BRANCH 22 24 ATOM 23 C LIG 1 -5.363 -0.502 -3.412 0.00 0.00 +0.048 C ATOM 24 C LIG 1 -4.988 0.692 -2.550 0.00 0.00 +0.226 C ENDBRANCH 22 24 ENDBRANCH 11 22 ENDBRANCH 1 12 BRANCH 3 25 ATOM 25 C LIG 1 0.426 -1.578 0.910 0.00 0.00 +0.326 C BRANCH 25 26 ATOM 26 O LIG 1 1.402 -2.612 0.987 0.00 0.00 -0.467 OA BRANCH 26 27 ATOM 27 C LIG 1 2.714 -2.197 0.902 0.00 0.00 +0.217 A ATOM 28 N LIG 1 2.995 -0.883 0.806 0.00 0.00 -0.212 NA ATOM 29 C LIG 1 4.274 -0.476 0.678 0.00 0.00 +0.083 A ATOM 30 C LIG 1 5.341 -1.404 0.681 0.00 0.00 +0.019 A ATOM 31 C LIG 1 6.661 -0.923 0.535 0.00 0.00 +0.015 A ATOM 32 C LIG 1 6.925 0.442 0.401 0.00 0.00 +0.046 A ATOM 33 C LIG 1 5.878 1.357 0.431 0.00 0.00 +0.126 A ATOM 34 C LIG 1 5.000 -2.771 0.824 0.00 0.00 +0.055 A ATOM 35 CL LIG 1 6.208 -4.019 0.893 0.00 0.00 -0.083 Cl ATOM 36 C LIG 1 4.548 0.897 0.542 0.00 0.00 +0.031 A ATOM 37 C LIG 1 3.676 -3.176 0.926 0.00 0.00 +0.087 A BRANCH 33 38 ATOM 38 O LIG 1 6.042 2.714 0.357 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 7.347 3.215 0.099 0.00 0.00 +0.277 C ENDBRANCH 33 38 BRANCH 36 40 ATOM 40 C LIG 1 3.393 1.896 0.568 0.00 0.00 +0.161 C BRANCH 40 41 ATOM 41 C LIG 1 2.209 1.549 -0.308 0.00 0.00 +0.309 C ATOM 42 O LIG 1 1.039 1.736 0.012 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 2.530 0.996 -1.494 0.00 0.00 -0.480 OA ATOM 44 H LIG 1 1.688 0.561 -1.796 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 36 40 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 3 25 TORSDOF 12