REMARK Name = BDB030416 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.824 -1.499 -2.073 0.00 0.00 -0.004 A ATOM 2 C LIG 1 0.978 -0.384 -2.899 0.00 0.00 +0.164 A ATOM 3 F LIG 1 2.073 -0.273 -3.669 0.00 0.00 -0.202 F ATOM 4 C LIG 1 0.015 0.626 -2.943 0.00 0.00 +0.180 A ATOM 5 F LIG 1 0.209 1.638 -3.804 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -1.149 0.569 -2.158 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -1.291 -0.553 -1.310 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -0.331 -1.582 -1.284 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.493 -0.678 -0.444 0.00 0.00 +0.246 C ATOM 10 N LIG 1 -2.269 -1.114 0.851 0.00 0.00 -0.308 N ATOM 11 H LIG 1 -1.317 -1.133 1.207 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -3.596 -0.380 -0.896 0.00 0.00 -0.270 OA BRANCH 10 13 ATOM 13 C LIG 1 -3.344 -1.206 1.799 0.00 0.00 +0.073 C ATOM 14 C LIG 1 -3.102 -1.542 3.253 0.00 0.00 +0.024 C ATOM 15 C LIG 1 -3.508 -0.142 2.864 0.00 0.00 +0.024 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 16 ATOM 16 N LIG 1 -2.124 1.591 -2.144 0.00 0.00 -0.309 N ATOM 17 H LIG 1 -3.066 1.249 -1.894 0.00 0.00 +0.152 HD BRANCH 16 18 ATOM 18 C LIG 1 -2.066 2.992 -2.267 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -3.258 3.702 -2.515 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -4.420 3.031 -2.594 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -3.280 5.086 -2.687 0.00 0.00 +0.054 A ATOM 22 C LIG 1 -2.082 5.791 -2.621 0.00 0.00 +0.016 A ATOM 23 I LIG 1 -2.076 7.858 -2.894 0.00 0.00 -0.044 I ATOM 24 C LIG 1 -0.881 5.120 -2.371 0.00 0.00 +0.016 A ATOM 25 C LIG 1 -0.876 3.732 -2.199 0.00 0.00 +0.027 A ENDBRANCH 16 18 ENDBRANCH 6 16 BRANCH 1 26 ATOM 26 C LIG 1 1.878 -2.581 -2.029 0.00 0.00 +0.076 C BRANCH 26 30 ATOM 27 C LIG 1 3.572 -1.959 1.338 0.00 0.00 +0.083 A ATOM 28 C LIG 1 3.134 -1.802 0.017 0.00 0.00 +0.149 A ATOM 29 F LIG 1 3.366 -0.633 -0.608 0.00 0.00 -0.203 F ATOM 30 C LIG 1 2.428 -2.817 -0.640 0.00 0.00 -0.006 A ATOM 31 C LIG 1 2.197 -4.025 0.043 0.00 0.00 +0.007 A ATOM 32 C LIG 1 2.650 -4.191 1.359 0.00 0.00 +0.002 A ATOM 33 C LIG 1 3.327 -3.154 2.013 0.00 0.00 +0.027 A BRANCH 27 34 ATOM 34 N LIG 1 4.117 -0.835 2.049 0.00 0.00 -0.218 N ATOM 35 H LIG 1 4.697 -0.243 1.441 0.00 0.00 +0.173 HD BRANCH 34 37 ATOM 36 C LIG 1 3.301 0.037 4.452 0.00 0.00 +0.218 C ATOM 37 S LIG 1 2.922 0.199 2.720 0.00 0.00 +0.040 S ATOM 38 O LIG 1 1.599 -0.347 2.481 0.00 0.00 -0.155 OA ATOM 39 O LIG 1 3.284 1.538 2.306 0.00 0.00 -0.155 OA ENDBRANCH 34 37 ENDBRANCH 27 34 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 8