REMARK Name = BDB018057 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.962 -0.157 -0.392 0.00 0.00 -0.270 N ATOM 2 C LIG 1 1.466 -1.434 -0.701 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.988 -2.525 -0.526 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.069 -1.288 -1.257 0.00 0.00 +0.104 C ATOM 5 C LIG 1 -1.019 -1.407 -0.185 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -2.101 -0.409 -0.676 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -2.922 0.189 0.449 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.272 -0.114 0.252 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.264 0.292 1.120 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -4.867 1.030 2.235 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.515 1.341 2.459 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -6.055 1.569 3.359 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.439 -0.858 -0.905 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -5.316 -1.200 -1.270 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.528 0.918 1.561 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.396 0.539 -1.572 0.00 0.00 -0.279 NA ATOM 17 C LIG 1 -3.224 -1.100 -1.538 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -3.092 -1.725 -2.580 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 0.011 0.178 -1.666 0.00 0.00 +0.088 C ATOM 20 C LIG 1 0.994 0.865 -0.718 0.00 0.00 +0.133 C ENDROOT BRANCH 5 21 ATOM 21 C LIG 1 -1.487 -2.806 0.173 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -1.890 -3.075 1.492 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -1.837 -2.089 2.402 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -2.343 -4.339 1.874 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -2.839 -4.639 3.495 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -2.402 -5.367 0.938 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -2.010 -5.122 -0.377 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -1.558 -3.854 -0.757 0.00 0.00 +0.007 A ENDBRANCH 5 21 BRANCH 1 32 ATOM 29 C LIG 1 5.652 0.769 1.538 0.00 0.00 +0.020 A ATOM 30 C LIG 1 5.359 -0.543 1.162 0.00 0.00 +0.013 A ATOM 31 C LIG 1 4.147 -0.851 0.526 0.00 0.00 +0.024 A ATOM 32 C LIG 1 3.196 0.138 0.252 0.00 0.00 +0.036 A ATOM 33 C LIG 1 3.503 1.453 0.643 0.00 0.00 +0.024 A ATOM 34 C LIG 1 4.714 1.768 1.278 0.00 0.00 +0.013 A BRANCH 29 36 ATOM 35 O LIG 1 7.657 0.114 2.601 0.00 0.00 -0.290 OA ATOM 36 C LIG 1 6.956 1.047 2.210 0.00 0.00 +0.188 C BRANCH 36 37 ATOM 37 C LIG 1 7.396 2.491 2.408 0.00 0.00 +0.235 C BRANCH 37 38 ATOM 38 O LIG 1 6.680 3.140 3.443 0.00 0.00 -0.387 OA ATOM 39 H LIG 1 6.918 2.681 4.270 0.00 0.00 +0.210 HD ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 29 36 ENDBRANCH 1 32 BRANCH 16 40 ATOM 40 C LIG 1 -1.777 1.936 -1.583 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -1.289 2.599 -2.840 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -2.164 3.587 -3.572 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -1.890 2.238 -4.177 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 16 40 TORSDOF 7