REMARK Name = BDB029046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.882 -0.443 -4.656 0.00 0.00 +0.153 C ATOM 2 N LIG 1 3.317 -0.870 -3.394 0.00 0.00 -0.302 N ATOM 3 C LIG 1 3.978 -0.481 -2.222 0.00 0.00 +0.263 A ATOM 4 O LIG 1 5.005 0.192 -2.210 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 3.327 -0.959 -1.020 0.00 0.00 +0.091 A ATOM 6 C LIG 1 3.604 -0.837 0.369 0.00 0.00 +0.014 A ATOM 7 C LIG 1 2.610 -1.543 1.030 0.00 0.00 +0.097 A ATOM 8 N LIG 1 1.756 -2.071 0.091 0.00 0.00 -0.322 N ATOM 9 C LIG 1 2.186 -1.719 -1.159 0.00 0.00 +0.149 A ATOM 10 N LIG 1 1.557 -2.076 -2.303 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 2.160 -1.637 -3.369 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 4.664 -0.134 1.067 0.00 0.00 -0.013 A ATOM 13 C LIG 1 5.418 -0.785 2.051 0.00 0.00 +0.025 A ATOM 14 C LIG 1 6.439 -0.102 2.729 0.00 0.00 +0.080 A ATOM 15 C LIG 1 6.713 1.233 2.428 0.00 0.00 +0.147 A ATOM 16 C LIG 1 5.954 1.882 1.449 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 6.271 3.533 1.055 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 4.937 1.207 0.772 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 7.191 -0.823 3.777 0.00 0.00 +0.245 C ATOM 20 O LIG 1 7.259 -0.424 4.930 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 7.788 -1.988 3.378 0.00 0.00 -0.325 N ATOM 22 H LIG 1 7.934 -2.196 2.400 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 8.415 -2.413 4.050 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 7.738 1.884 3.059 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 7.723 2.817 2.774 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 0.600 -2.901 0.375 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 -0.689 -2.103 0.388 0.00 0.00 +0.237 C ATOM 28 N LIG 1 -1.071 -1.633 -0.858 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.442 -1.842 -1.637 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -1.319 -1.959 1.434 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -2.218 -0.864 -1.184 0.00 0.00 +0.057 A ATOM 32 C LIG 1 -2.462 -0.548 -2.522 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 -1.431 -1.067 -3.802 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 -3.584 0.205 -2.824 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -4.465 0.656 -1.902 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 -4.242 0.355 -0.608 0.00 0.00 +0.124 A ATOM 37 C LIG 1 -3.121 -0.392 -0.227 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 -5.125 0.827 0.382 0.00 0.00 -0.305 N ATOM 39 C LIG 1 -6.137 1.784 -0.118 0.00 0.00 +0.131 C ATOM 40 C LIG 1 -6.941 2.281 1.078 0.00 0.00 +0.166 C ATOM 41 C LIG 1 -7.705 3.419 0.443 0.00 0.00 +0.193 C ATOM 42 O LIG 1 -6.762 4.057 -0.445 0.00 0.00 -0.375 OA ATOM 43 O LIG 1 -7.715 1.225 1.642 0.00 0.00 -0.371 OA ATOM 44 C LIG 1 -6.803 0.228 2.155 0.00 0.00 +0.179 C ATOM 45 C LIG 1 -5.672 3.122 -0.671 0.00 0.00 +0.185 C ATOM 46 C LIG 1 -5.811 -0.298 1.086 0.00 0.00 +0.135 C ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7