REMARK Name = BDB014126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.127 -1.817 -0.372 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -0.460 -2.196 0.929 0.00 0.00 +0.164 A ATOM 3 F LIG 1 0.293 -3.107 1.563 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -1.561 -1.648 1.590 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -1.778 -2.032 2.858 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -2.388 -0.695 0.977 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -2.057 -0.322 -0.348 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -0.934 -0.865 -1.006 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.887 0.689 -1.062 0.00 0.00 +0.246 C ATOM 10 N LIG 1 -3.114 0.445 -2.405 0.00 0.00 -0.308 N ATOM 11 H LIG 1 -2.882 -0.463 -2.787 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -3.343 1.647 -0.447 0.00 0.00 -0.270 OA BRANCH 10 13 ATOM 13 C LIG 1 -3.936 1.306 -3.195 0.00 0.00 +0.073 C ATOM 14 C LIG 1 -3.316 2.393 -4.028 0.00 0.00 +0.024 C ATOM 15 C LIG 1 -3.937 1.201 -4.695 0.00 0.00 +0.024 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 16 ATOM 16 N LIG 1 -3.543 -0.158 1.588 0.00 0.00 -0.309 N ATOM 17 H LIG 1 -3.754 0.799 1.271 0.00 0.00 +0.152 HD BRANCH 16 18 ATOM 18 C LIG 1 -4.418 -0.608 2.592 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -5.176 0.335 3.309 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -5.064 1.637 3.001 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -6.048 -0.031 4.331 0.00 0.00 +0.054 A ATOM 22 C LIG 1 -6.176 -1.376 4.658 0.00 0.00 +0.016 A ATOM 23 I LIG 1 -7.469 -1.953 6.178 0.00 0.00 -0.044 I ATOM 24 C LIG 1 -5.442 -2.339 3.967 0.00 0.00 +0.016 A ATOM 25 C LIG 1 -4.569 -1.953 2.941 0.00 0.00 +0.027 A ENDBRANCH 16 18 ENDBRANCH 6 16 BRANCH 1 26 ATOM 26 C LIG 1 1.085 -2.399 -1.056 0.00 0.00 +0.076 C BRANCH 26 30 ATOM 27 C LIG 1 4.125 -0.330 -0.133 0.00 0.00 +0.175 A ATOM 28 C LIG 1 3.068 -1.227 -0.029 0.00 0.00 +0.168 A ATOM 29 F LIG 1 2.849 -1.876 1.124 0.00 0.00 -0.202 F ATOM 30 C LIG 1 2.251 -1.449 -1.136 0.00 0.00 -0.003 A ATOM 31 C LIG 1 2.543 -0.748 -2.312 0.00 0.00 +0.026 A ATOM 32 C LIG 1 3.627 0.124 -2.325 0.00 0.00 +0.113 A ATOM 33 N LIG 1 4.430 0.349 -1.261 0.00 0.00 -0.236 NA BRANCH 27 34 ATOM 34 N LIG 1 4.968 -0.079 0.985 0.00 0.00 -0.187 N ATOM 35 H LIG 1 4.757 -0.711 1.758 0.00 0.00 +0.176 HD BRANCH 34 36 ATOM 36 S LIG 1 4.851 1.484 1.580 0.00 0.00 +0.110 S ATOM 37 O LIG 1 3.467 1.889 1.527 0.00 0.00 -0.138 OA ATOM 38 O LIG 1 5.604 1.514 2.810 0.00 0.00 -0.138 OA BRANCH 36 39 ATOM 39 N LIG 1 5.692 2.327 0.403 0.00 0.00 -0.177 NA ATOM 40 H LIG 1 5.206 2.180 -0.487 0.00 0.00 +0.149 HD BRANCH 39 42 ATOM 41 C LIG 1 7.736 3.012 -0.721 0.00 0.00 +0.022 C ATOM 42 C LIG 1 7.140 2.081 0.321 0.00 0.00 +0.104 C ENDBRANCH 39 42 ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 27 34 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 10