REMARK Name = BDB029219 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.374 1.282 2.181 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -4.010 0.068 2.198 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.956 0.058 1.196 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.752 -1.144 1.020 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -5.410 -2.164 1.918 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -4.401 -2.010 2.861 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -6.130 -3.417 1.823 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -6.625 -1.258 0.161 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.890 1.316 0.528 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -3.681 -0.941 3.037 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.900 2.050 1.168 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.627 1.804 -0.629 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -6.173 3.091 -0.676 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -6.014 3.943 0.349 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -6.914 3.501 -1.783 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -7.450 4.732 -1.814 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -7.140 2.641 -2.857 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -6.595 1.357 -2.831 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -5.820 0.955 -1.729 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -6.814 0.387 -3.933 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -6.715 0.686 -5.115 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -7.115 -0.892 -3.541 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -7.367 -1.546 -4.272 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -7.356 -1.129 -2.585 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -7.928 3.060 -3.894 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -8.157 3.998 -3.750 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -2.290 1.672 3.075 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 -0.832 0.091 1.871 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -1.710 -0.384 1.663 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.899 1.262 2.607 0.00 0.00 +0.237 C ATOM 31 O LIG 1 0.079 1.943 2.933 0.00 0.00 -0.274 OA BRANCH 28 38 ATOM 32 C LIG 1 2.702 -0.846 1.035 0.00 0.00 +0.126 A ATOM 33 N LIG 1 2.499 -1.877 0.196 0.00 0.00 -0.203 NA ATOM 34 C LIG 1 1.227 -2.244 -0.075 0.00 0.00 +0.235 A ATOM 35 F LIG 1 1.069 -3.283 -0.913 0.00 0.00 -0.182 F ATOM 36 C LIG 1 0.109 -1.627 0.458 0.00 0.00 +0.116 A ATOM 37 CL LIG 1 -1.480 -2.183 0.053 0.00 0.00 -0.077 Cl ATOM 38 C LIG 1 0.308 -0.543 1.318 0.00 0.00 +0.060 A ATOM 39 C LIG 1 1.620 -0.159 1.603 0.00 0.00 +0.068 A BRANCH 32 44 ATOM 40 N LIG 1 5.973 -0.192 -0.860 0.00 0.00 -0.299 NA ATOM 41 C LIG 1 5.581 -1.508 -0.281 0.00 0.00 +0.106 C ATOM 42 C LIG 1 5.114 -1.442 1.201 0.00 0.00 +0.086 C ATOM 43 C LIG 1 4.832 -2.823 1.799 0.00 0.00 +0.029 C ATOM 44 N LIG 1 4.006 -0.463 1.395 0.00 0.00 -0.310 N ATOM 45 C LIG 1 4.366 0.870 0.844 0.00 0.00 +0.122 C ATOM 46 C LIG 1 4.874 0.776 -0.622 0.00 0.00 +0.103 C BRANCH 40 47 ATOM 47 C LIG 1 7.266 0.279 -0.333 0.00 0.00 +0.087 C BRANCH 47 49 ATOM 48 C LIG 1 7.756 1.922 -2.242 0.00 0.00 +0.008 C ATOM 49 C LIG 1 8.247 0.710 -1.449 0.00 0.00 -0.003 C ATOM 50 C LIG 1 8.575 -0.446 -2.397 0.00 0.00 +0.008 C ENDBRANCH 47 49 ENDBRANCH 40 47 ENDBRANCH 32 44 ENDBRANCH 28 38 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 9