REMARK Name = BDB041108 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.287 0.178 0.255 0.00 0.00 +0.138 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -3.181 -0.826 -1.010 0.00 0.00 +0.146 A ATOM 3 C LIG 1 -3.984 -0.590 0.118 0.00 0.00 +0.107 A ATOM 4 C LIG 1 -3.372 -0.136 1.296 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -1.994 0.101 1.339 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -1.196 -0.111 0.209 0.00 0.00 -0.027 A ATOM 7 C LIG 1 -1.804 -0.564 -0.968 0.00 0.00 +0.053 A BRANCH 3 8 ATOM 8 N LIG 1 -5.387 -0.846 0.099 0.00 0.00 -0.233 N ATOM 9 C LIG 1 -6.405 -0.224 0.818 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -6.268 1.029 1.605 0.00 0.00 +0.066 C ATOM 11 C LIG 1 -7.553 -0.949 0.573 0.00 0.00 +0.057 A ATOM 12 C LIG 1 -7.187 -1.959 -0.342 0.00 0.00 +0.166 A ATOM 13 N LIG 1 -5.880 -1.878 -0.638 0.00 0.00 -0.162 NA BRANCH 12 14 ATOM 14 C LIG 1 -8.091 -2.998 -0.947 0.00 0.00 +0.436 C ATOM 15 F LIG 1 -8.196 -2.878 -2.297 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -7.675 -4.267 -0.690 0.00 0.00 -0.164 F ATOM 17 F LIG 1 -9.360 -2.908 -0.457 0.00 0.00 -0.164 F ENDBRANCH 12 14 ENDBRANCH 3 8 BRANCH 2 19 ATOM 18 C LIG 1 -3.408 -2.514 -2.563 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -3.724 -1.163 -2.223 0.00 0.00 -0.493 OA ENDBRANCH 2 19 ENDBRANCH 1 6 BRANCH 1 20 ATOM 20 N LIG 1 0.484 1.617 0.297 0.00 0.00 -0.322 N ATOM 21 H LIG 1 -0.038 2.110 -0.423 0.00 0.00 +0.148 HD BRANCH 20 22 ATOM 22 C LIG 1 1.833 2.029 0.242 0.00 0.00 +0.165 A ATOM 23 C LIG 1 2.109 3.381 0.022 0.00 0.00 +0.178 A ATOM 24 C LIG 1 3.444 3.724 0.048 0.00 0.00 +0.162 A ATOM 25 N LIG 1 4.444 2.849 0.274 0.00 0.00 -0.232 NA ATOM 26 C LIG 1 4.077 1.569 0.472 0.00 0.00 +0.162 A ATOM 27 N LIG 1 2.806 1.129 0.479 0.00 0.00 -0.209 NA BRANCH 26 28 ATOM 28 C LIG 1 5.146 0.597 0.762 0.00 0.00 +0.023 A ATOM 29 C LIG 1 5.281 -0.655 0.105 0.00 0.00 -0.034 A ATOM 30 C LIG 1 6.311 -1.531 0.513 0.00 0.00 +0.004 A ATOM 31 C LIG 1 7.214 -1.179 1.515 0.00 0.00 +0.000 A ATOM 32 C LIG 1 7.108 0.056 2.137 0.00 0.00 +0.001 A ATOM 33 C LIG 1 6.087 0.929 1.764 0.00 0.00 +0.012 A BRANCH 29 34 ATOM 34 C LIG 1 4.354 -1.085 -1.030 0.00 0.00 +0.014 C ATOM 35 C LIG 1 5.120 -1.551 -2.276 0.00 0.00 +0.012 C ATOM 36 C LIG 1 3.384 -2.171 -0.558 0.00 0.00 +0.012 C ENDBRANCH 29 34 ENDBRANCH 26 28 BRANCH 23 37 ATOM 37 O LIG 1 1.055 4.217 -0.223 0.00 0.00 -0.490 OA ATOM 38 C LIG 1 1.349 5.606 -0.311 0.00 0.00 +0.277 C ENDBRANCH 23 37 ENDBRANCH 20 22 ENDBRANCH 1 20 TORSDOF 9