REMARK Name = BDB038342 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.249 -1.823 -0.675 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -1.912 -1.679 -0.667 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.344 -0.767 0.159 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -2.114 0.042 0.982 0.00 0.00 +0.054 A ATOM 5 C LIG 1 -3.502 -0.090 0.953 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -4.076 -1.043 0.115 0.00 0.00 +0.053 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.060 -0.683 0.129 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.878 0.145 0.885 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.600 0.972 1.733 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.260 -0.152 0.483 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.434 0.414 0.940 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.642 -0.043 0.390 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.620 -1.055 -0.600 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.414 -1.623 -1.055 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.234 -1.147 -0.491 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.817 -1.542 -0.766 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.391 -2.692 -2.114 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.753 -3.819 -1.693 0.00 0.00 -0.166 F ATOM 19 F LIG 1 4.626 -3.089 -2.522 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.733 -2.290 -3.236 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.960 0.546 0.856 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.066 1.988 0.571 0.00 0.00 -0.295 NA ATOM 23 C LIG 1 6.254 2.261 -0.871 0.00 0.00 +0.121 C ATOM 24 C LIG 1 7.745 2.108 -1.144 0.00 0.00 +0.181 C ATOM 25 F LIG 1 7.995 0.841 -1.577 0.00 0.00 -0.244 F ATOM 26 C LIG 1 8.422 2.307 0.201 0.00 0.00 +0.053 C ATOM 27 C LIG 1 7.281 2.551 1.181 0.00 0.00 +0.087 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 28 ATOM 28 C LIG 1 -4.353 0.735 1.803 0.00 0.00 +0.079 A ATOM 29 N LIG 1 -4.428 0.551 3.174 0.00 0.00 -0.266 N ATOM 30 C LIG 1 -3.637 -0.349 3.985 0.00 0.00 +0.173 C ATOM 31 N LIG 1 -5.392 1.273 3.771 0.00 0.00 -0.179 NA ATOM 32 C LIG 1 -5.943 1.951 2.765 0.00 0.00 +0.146 A ATOM 33 C LIG 1 -5.319 1.689 1.526 0.00 0.00 +0.064 A BRANCH 33 34 ATOM 34 C LIG 1 -5.762 2.377 0.198 0.00 0.00 +0.167 A ATOM 35 N LIG 1 -5.172 2.433 -1.037 0.00 0.00 -0.316 N ATOM 36 C LIG 1 -3.842 2.064 -1.435 0.00 0.00 +0.152 C ATOM 37 C LIG 1 -6.035 3.121 -1.840 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -7.070 3.517 -1.143 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -6.882 3.079 0.144 0.00 0.00 -0.129 NA ENDBRANCH 33 34 ENDBRANCH 5 28 BRANCH 1 40 ATOM 40 N LIG 1 -3.744 -2.764 -1.576 0.00 0.00 -0.329 N ATOM 41 H LIG 1 -2.916 -3.192 -1.989 0.00 0.00 +0.147 HD BRANCH 40 43 ATOM 42 C LIG 1 -4.978 -4.799 -2.068 0.00 0.00 +0.024 C ATOM 43 C LIG 1 -4.650 -3.757 -1.010 0.00 0.00 +0.099 C ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 8