REMARK Name = BDB001216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.653 -1.380 2.825 0.00 0.00 +0.253 C ATOM 2 N LIG 1 0.600 -2.269 2.710 0.00 0.00 -0.311 N ATOM 3 H LIG 1 0.171 -2.371 1.800 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.993 -0.943 3.924 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 1.966 -3.001 -0.013 0.00 0.00 +0.067 C ATOM 6 C LIG 1 2.394 -1.623 0.353 0.00 0.00 +0.058 A ATOM 7 C LIG 1 2.263 -0.977 1.572 0.00 0.00 +0.097 A ATOM 8 S LIG 1 3.006 0.568 1.476 0.00 0.00 -0.062 S ATOM 9 C LIG 1 3.409 0.298 -0.173 0.00 0.00 +0.109 A ATOM 10 N LIG 1 3.027 -0.877 -0.632 0.00 0.00 -0.243 NA BRANCH 9 11 ATOM 11 C LIG 1 4.113 1.308 -0.991 0.00 0.00 +0.007 A ATOM 12 C LIG 1 4.598 2.523 -0.482 0.00 0.00 +0.011 A ATOM 13 C LIG 1 5.260 3.442 -1.308 0.00 0.00 +0.013 A ATOM 14 C LIG 1 5.455 3.171 -2.670 0.00 0.00 +0.055 A ATOM 15 C LIG 1 4.979 1.961 -3.186 0.00 0.00 +0.013 A ATOM 16 C LIG 1 4.319 1.047 -2.357 0.00 0.00 +0.011 A BRANCH 14 17 ATOM 17 C LIG 1 6.172 4.171 -3.544 0.00 0.00 +0.417 C ATOM 18 F LIG 1 6.247 3.798 -4.852 0.00 0.00 -0.166 F ATOM 19 F LIG 1 7.455 4.387 -3.143 0.00 0.00 -0.166 F ATOM 20 F LIG 1 5.569 5.392 -3.539 0.00 0.00 -0.166 F ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 1 7 BRANCH 2 21 ATOM 21 C LIG 1 -0.241 -2.591 3.851 0.00 0.00 +0.109 C BRANCH 21 22 ATOM 22 C LIG 1 -1.262 -1.490 4.169 0.00 0.00 +0.054 C BRANCH 22 23 ATOM 23 C LIG 1 -2.200 -1.232 3.012 0.00 0.00 -0.046 A ATOM 24 C LIG 1 -1.948 -0.188 2.115 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -2.769 0.015 1.000 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -3.858 -0.820 0.768 0.00 0.00 +0.122 A ATOM 27 C LIG 1 -4.119 -1.854 1.673 0.00 0.00 +0.046 A ATOM 28 C LIG 1 -3.299 -2.064 2.784 0.00 0.00 +0.007 A BRANCH 26 29 ATOM 29 O LIG 1 -4.736 -0.764 -0.273 0.00 0.00 -0.475 OA BRANCH 29 30 ATOM 30 C LIG 1 -4.638 0.209 -1.317 0.00 0.00 +0.200 C ATOM 31 C LIG 1 -5.698 -0.240 -2.342 0.00 0.00 +0.067 C ATOM 32 C LIG 1 -5.051 1.595 -0.798 0.00 0.00 +0.067 C BRANCH 30 33 ATOM 33 C LIG 1 -3.308 0.220 -2.100 0.00 0.00 +0.348 C ATOM 34 O LIG 1 -2.477 -0.674 -2.154 0.00 0.00 -0.247 OA BRANCH 33 35 ATOM 35 O LIG 1 -3.110 1.346 -2.819 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 -2.255 1.184 -3.273 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 10