REMARK Name = BDB023820 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.658 -4.109 1.951 0.00 0.00 +0.010 C ATOM 2 C LIG 1 -4.618 -3.319 2.751 0.00 0.00 +0.013 C ATOM 3 C LIG 1 -4.935 -1.823 2.762 0.00 0.00 +0.130 C ATOM 4 N LIG 1 -4.223 -1.310 1.622 0.00 0.00 -0.296 N ATOM 5 C LIG 1 -3.207 -2.175 1.220 0.00 0.00 +0.115 A ATOM 6 N LIG 1 -2.363 -1.958 0.257 0.00 0.00 -0.216 NA ATOM 7 C LIG 1 -2.607 -0.780 -0.375 0.00 0.00 +0.149 A ATOM 8 N LIG 1 -1.913 -0.354 -1.475 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -2.393 0.872 -1.867 0.00 0.00 +0.097 A ATOM 10 C LIG 1 -3.419 1.237 -1.008 0.00 0.00 +0.014 A ATOM 11 C LIG 1 -3.554 0.180 -0.066 0.00 0.00 +0.091 A ATOM 12 C LIG 1 -4.447 -0.067 1.054 0.00 0.00 +0.264 A ATOM 13 O LIG 1 -5.291 0.729 1.451 0.00 0.00 -0.267 OA ATOM 14 C LIG 1 -3.231 -3.395 2.095 0.00 0.00 +0.079 C ENDROOT BRANCH 10 15 ATOM 15 C LIG 1 -4.155 2.483 -1.147 0.00 0.00 -0.013 A ATOM 16 C LIG 1 -4.672 2.869 -2.392 0.00 0.00 +0.025 A ATOM 17 C LIG 1 -5.394 4.067 -2.545 0.00 0.00 +0.080 A ATOM 18 C LIG 1 -5.591 4.886 -1.424 0.00 0.00 +0.147 A ATOM 19 C LIG 1 -5.070 4.500 -0.181 0.00 0.00 +0.084 A ATOM 20 CL LIG 1 -5.300 5.508 1.205 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 -4.356 3.311 -0.040 0.00 0.00 +0.032 A BRANCH 17 22 ATOM 22 C LIG 1 -5.899 4.377 -3.916 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -5.609 3.679 -4.882 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 -6.698 5.471 -4.069 0.00 0.00 -0.325 N ATOM 25 H LIG 1 -6.983 5.736 -4.999 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -6.863 6.105 -3.293 0.00 0.00 +0.145 HD ENDBRANCH 17 22 BRANCH 18 27 ATOM 27 O LIG 1 -6.285 6.070 -1.526 0.00 0.00 -0.505 OA ATOM 28 H LIG 1 -6.306 6.466 -0.633 0.00 0.00 +0.292 HD ENDBRANCH 18 27 ENDBRANCH 10 15 BRANCH 8 29 ATOM 29 C LIG 1 -0.874 -1.113 -2.152 0.00 0.00 +0.219 C BRANCH 29 30 ATOM 30 C LIG 1 0.508 -0.873 -1.575 0.00 0.00 +0.237 C ATOM 31 N LIG 1 0.631 -1.192 -0.232 0.00 0.00 -0.283 N ATOM 32 H LIG 1 -0.233 -1.435 0.261 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 1.415 -0.468 -2.299 0.00 0.00 -0.274 OA BRANCH 31 34 ATOM 34 C LIG 1 1.803 -1.155 0.571 0.00 0.00 +0.060 A ATOM 35 C LIG 1 1.685 -1.372 1.942 0.00 0.00 +0.116 A ATOM 36 CL LIG 1 0.156 -1.616 2.704 0.00 0.00 -0.077 Cl ATOM 37 C LIG 1 2.843 -1.358 2.697 0.00 0.00 +0.235 A ATOM 38 F LIG 1 2.766 -1.543 4.026 0.00 0.00 -0.182 F ATOM 39 N LIG 1 4.080 -1.161 2.191 0.00 0.00 -0.203 NA ATOM 40 C LIG 1 4.217 -0.939 0.868 0.00 0.00 +0.126 A ATOM 41 C LIG 1 3.083 -0.933 0.047 0.00 0.00 +0.068 A BRANCH 40 42 ATOM 42 N LIG 1 5.498 -0.757 0.372 0.00 0.00 -0.310 N ATOM 43 C LIG 1 6.586 -0.488 1.343 0.00 0.00 +0.086 C ATOM 44 C LIG 1 7.291 -1.796 1.704 0.00 0.00 +0.029 C ATOM 45 C LIG 1 7.574 0.587 0.797 0.00 0.00 +0.106 C ATOM 46 N LIG 1 8.115 0.399 -0.562 0.00 0.00 -0.302 NA ATOM 47 C LIG 1 9.491 -0.088 -0.565 0.00 0.00 +0.105 C ATOM 48 C LIG 1 7.241 -0.451 -1.389 0.00 0.00 +0.103 C ATOM 49 C LIG 1 5.741 -0.360 -1.026 0.00 0.00 +0.122 C ENDBRANCH 40 42 ENDBRANCH 31 34 ENDBRANCH 29 30 ENDBRANCH 8 29 TORSDOF 7