REMARK Name = BDB041203 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.513 1.296 0.435 0.00 0.00 -0.322 N ATOM 2 H LIG 1 0.159 2.027 0.213 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -1.910 3.125 1.163 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -1.794 1.878 0.541 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -2.869 1.184 0.119 0.00 0.00 -0.207 NA ATOM 6 C LIG 1 -4.068 1.754 0.306 0.00 0.00 +0.181 A ATOM 7 N LIG 1 -4.293 2.942 0.881 0.00 0.00 -0.231 NA ATOM 8 C LIG 1 -3.197 3.604 1.298 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -5.226 1.029 -0.168 0.00 0.00 +0.124 A ATOM 10 N LIG 1 -5.433 -0.326 -0.009 0.00 0.00 -0.257 N ATOM 11 N LIG 1 -6.582 -0.765 -0.583 0.00 0.00 -0.177 NA ATOM 12 C LIG 1 -7.132 0.343 -1.078 0.00 0.00 +0.155 A ATOM 13 C LIG 1 -6.343 1.480 -0.847 0.00 0.00 +0.089 A ATOM 14 CL LIG 1 -6.730 3.048 -1.367 0.00 0.00 -0.080 Cl BRANCH 10 15 ATOM 15 C LIG 1 -4.596 -1.298 0.698 0.00 0.00 +0.102 C ATOM 16 C LIG 1 -5.407 -2.155 1.674 0.00 0.00 +0.032 C ATOM 17 C LIG 1 -3.827 -2.172 -0.291 0.00 0.00 +0.032 C ENDBRANCH 10 15 ENDBRANCH 6 9 BRANCH 3 19 ATOM 18 C LIG 1 -0.907 4.974 2.268 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -0.759 3.756 1.549 0.00 0.00 -0.490 OA ENDBRANCH 3 19 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 C LIG 1 -0.425 0.165 -0.474 0.00 0.00 +0.138 C BRANCH 20 21 ATOM 21 C LIG 1 1.020 -0.269 -0.579 0.00 0.00 -0.030 A ATOM 22 C LIG 1 1.656 -0.879 0.511 0.00 0.00 +0.006 A ATOM 23 C LIG 1 2.992 -1.281 0.423 0.00 0.00 +0.012 A ATOM 24 C LIG 1 3.723 -1.065 -0.751 0.00 0.00 +0.017 A ATOM 25 C LIG 1 3.082 -0.469 -1.845 0.00 0.00 +0.012 A ATOM 26 C LIG 1 1.746 -0.067 -1.760 0.00 0.00 +0.006 A BRANCH 24 27 ATOM 27 C LIG 1 5.124 -1.474 -0.877 0.00 0.00 +0.141 A ATOM 28 N LIG 1 6.135 -1.177 0.012 0.00 0.00 -0.333 N ATOM 29 C LIG 1 6.041 -0.354 1.195 0.00 0.00 +0.150 C ATOM 30 C LIG 1 7.293 -1.740 -0.450 0.00 0.00 +0.119 A ATOM 31 C LIG 1 6.968 -2.347 -1.649 0.00 0.00 +0.162 A ATOM 32 N LIG 1 5.617 -2.150 -1.901 0.00 0.00 -0.224 NA BRANCH 31 33 ATOM 33 C LIG 1 7.858 -3.102 -2.592 0.00 0.00 +0.436 C ATOM 34 F LIG 1 7.485 -4.402 -2.730 0.00 0.00 -0.164 F ATOM 35 F LIG 1 9.151 -3.118 -2.161 0.00 0.00 -0.164 F ATOM 36 F LIG 1 7.878 -2.558 -3.837 0.00 0.00 -0.164 F ENDBRANCH 31 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8