REMARK Name = BDB008085 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.353 0.572 -0.815 0.00 0.00 +0.174 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.581 1.740 -1.756 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -0.344 1.691 -3.175 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -0.620 2.954 -3.689 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -0.484 3.272 -5.047 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -0.057 2.257 -5.906 0.00 0.00 +0.043 A ATOM 7 C LIG 1 0.232 0.982 -5.429 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 0.119 2.595 -7.586 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -0.997 3.745 -2.635 0.00 0.00 -0.350 N ATOM 10 H LIG 1 -1.188 4.735 -2.712 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 0.098 0.688 -4.066 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -1.021 3.035 -1.452 0.00 0.00 +0.110 A BRANCH 12 13 ATOM 13 C LIG 1 -1.391 3.629 -0.174 0.00 0.00 +0.283 C ATOM 14 N LIG 1 -2.194 4.753 -0.276 0.00 0.00 -0.192 N ATOM 15 H LIG 1 -2.829 4.846 -1.059 0.00 0.00 +0.183 HD ATOM 16 O LIG 1 -1.087 3.196 0.939 0.00 0.00 -0.266 OA BRANCH 14 17 ATOM 17 O LIG 1 -2.708 5.229 0.959 0.00 0.00 -0.295 OA ATOM 18 H LIG 1 -2.270 4.640 1.613 0.00 0.00 +0.241 HD ENDBRANCH 14 17 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 C LIG 1 1.025 0.739 -0.110 0.00 0.00 +0.235 C ATOM 20 N LIG 1 1.780 -0.421 -0.079 0.00 0.00 -0.310 N ATOM 21 H LIG 1 1.284 -1.302 -0.116 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 1.430 1.789 0.387 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 3.008 -0.448 0.685 0.00 0.00 +0.139 C BRANCH 23 24 ATOM 24 C LIG 1 3.672 -1.791 0.558 0.00 0.00 -0.030 A ATOM 25 C LIG 1 4.431 -2.107 -0.578 0.00 0.00 +0.005 A ATOM 26 C LIG 1 5.016 -3.368 -0.710 0.00 0.00 +0.000 A ATOM 27 C LIG 1 4.848 -4.323 0.292 0.00 0.00 +0.000 A ATOM 28 C LIG 1 4.082 -4.024 1.419 0.00 0.00 +0.000 A ATOM 29 C LIG 1 3.491 -2.766 1.549 0.00 0.00 +0.005 A ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 19 BRANCH 1 30 ATOM 30 N LIG 1 -1.519 0.502 0.098 0.00 0.00 -0.291 NA ATOM 31 H LIG 1 -2.345 0.400 -0.491 0.00 0.00 +0.124 HD BRANCH 30 32 ATOM 32 C LIG 1 -1.502 -0.603 1.093 0.00 0.00 +0.143 C BRANCH 32 33 ATOM 33 C LIG 1 -0.487 -0.294 2.205 0.00 0.00 +0.252 C ATOM 34 N LIG 1 -0.545 1.015 2.651 0.00 0.00 -0.196 N ATOM 35 H LIG 1 -0.846 1.709 1.952 0.00 0.00 +0.182 HD ATOM 36 O LIG 1 0.299 -1.154 2.600 0.00 0.00 -0.272 OA BRANCH 34 37 ATOM 37 O LIG 1 0.571 1.391 3.441 0.00 0.00 -0.295 OA ATOM 38 H LIG 1 1.049 1.987 2.827 0.00 0.00 +0.241 HD ENDBRANCH 34 37 ENDBRANCH 32 33 BRANCH 32 39 ATOM 39 C LIG 1 -2.932 -0.742 1.657 0.00 0.00 +0.031 C BRANCH 39 41 ATOM 40 C LIG 1 -2.766 -1.740 4.019 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -3.230 -1.948 2.578 0.00 0.00 -0.015 C ATOM 42 C LIG 1 -2.705 -3.271 2.025 0.00 0.00 +0.007 C ENDBRANCH 39 41 ENDBRANCH 32 39 ENDBRANCH 30 32 ENDBRANCH 1 30 TORSDOF 12