REMARK Name = BDB060802 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.209 -0.150 -0.223 0.00 0.00 +0.103 C ATOM 2 C LIG 1 -0.257 1.066 -1.064 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -1.562 1.744 -0.733 0.00 0.00 +0.003 A ATOM 4 C LIG 1 -2.454 1.596 -1.797 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -3.738 2.099 -1.769 0.00 0.00 +0.023 A ATOM 6 C LIG 1 -4.131 2.792 -0.622 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -3.238 2.972 0.449 0.00 0.00 +0.000 A ATOM 8 N LIG 1 -1.853 0.911 -2.840 0.00 0.00 -0.283 N ATOM 9 H LIG 1 -2.283 0.693 -3.727 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 -1.940 2.454 0.396 0.00 0.00 +0.008 A ATOM 11 C LIG 1 -0.545 0.569 -2.531 0.00 0.00 +0.243 C ATOM 12 O LIG 1 0.243 0.007 -3.276 0.00 0.00 -0.273 OA ATOM 13 N LIG 1 0.868 2.027 -1.076 0.00 0.00 -0.288 NA ATOM 14 H LIG 1 0.878 2.566 -1.944 0.00 0.00 +0.124 HD ATOM 15 C LIG 1 2.106 1.212 -0.949 0.00 0.00 +0.168 C ATOM 16 C LIG 1 1.700 0.161 0.103 0.00 0.00 +0.059 C ENDROOT BRANCH 16 17 ATOM 17 C LIG 1 2.572 -1.090 0.122 0.00 0.00 -0.022 A ATOM 18 C LIG 1 3.229 -1.540 1.285 0.00 0.00 +0.045 A ATOM 19 CL LIG 1 3.109 -0.717 2.798 0.00 0.00 -0.083 Cl ATOM 20 C LIG 1 4.022 -2.694 1.261 0.00 0.00 +0.022 A ATOM 21 C LIG 1 4.176 -3.424 0.084 0.00 0.00 +0.021 A ATOM 22 C LIG 1 3.534 -2.998 -1.072 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 3.713 -3.896 -2.528 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 2.741 -1.848 -1.058 0.00 0.00 +0.025 A ENDBRANCH 16 17 BRANCH 1 28 ATOM 25 C LIG 1 -3.127 -1.579 3.438 0.00 0.00 +0.071 C ATOM 26 C LIG 1 -2.032 -1.025 2.606 0.00 0.00 +0.111 A ATOM 27 C LIG 1 -1.768 -1.197 1.225 0.00 0.00 +0.191 A ATOM 28 C LIG 1 -0.628 -0.453 0.986 0.00 0.00 +0.174 A ATOM 29 O LIG 1 -0.254 0.136 2.157 0.00 0.00 -0.357 OA ATOM 30 N LIG 1 -1.119 -0.222 3.166 0.00 0.00 -0.081 NA BRANCH 27 31 ATOM 31 N LIG 1 -2.515 -1.950 0.270 0.00 0.00 +0.062 N ATOM 32 O LIG 1 -3.459 -2.626 0.696 0.00 0.00 -0.126 OA ATOM 33 O LIG 1 -2.166 -1.870 -0.914 0.00 0.00 -0.126 OA ENDBRANCH 27 31 ENDBRANCH 1 28 BRANCH 15 34 ATOM 34 C LIG 1 3.383 1.981 -0.546 0.00 0.00 +0.405 C ATOM 35 F LIG 1 3.671 2.932 -1.466 0.00 0.00 -0.169 F ATOM 36 F LIG 1 3.254 2.592 0.651 0.00 0.00 -0.169 F ATOM 37 F LIG 1 4.452 1.156 -0.477 0.00 0.00 -0.169 F ENDBRANCH 15 34 TORSDOF 4