REMARK Name = BDB009729 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.036 0.411 0.438 0.00 0.00 -0.283 N ATOM 2 C LIG 1 -0.865 -0.278 -0.520 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.262 -0.611 0.064 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.084 -1.223 1.452 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.372 -0.267 2.420 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.963 -1.109 3.654 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.100 0.325 1.815 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.724 0.842 2.580 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.026 0.521 -1.817 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.753 -0.087 -3.054 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.902 0.626 -4.245 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.326 1.953 -4.210 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.507 2.831 -5.678 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.603 2.572 -2.994 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.455 1.859 -1.802 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.085 -1.534 -0.831 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.676 -2.845 -1.127 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.448 -3.652 -1.964 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -2.928 -5.254 -2.319 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.633 -3.173 -2.515 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.050 -1.875 -2.230 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.281 -1.061 -1.394 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.378 0.823 -0.069 0.00 0.00 +0.143 C BRANCH 23 25 ATOM 24 C LIG 1 2.486 2.988 -0.823 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.702 2.287 0.281 0.00 0.00 +0.027 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.396 -0.272 0.346 0.00 0.00 +0.154 C ATOM 27 O LIG 1 2.117 -1.466 0.175 0.00 0.00 -0.295 OA BRANCH 26 28 ATOM 28 C LIG 1 3.712 0.148 0.985 0.00 0.00 +0.079 C BRANCH 28 29 ATOM 29 C LIG 1 4.711 -1.009 1.164 0.00 0.00 -0.010 C ATOM 30 C LIG 1 5.829 -0.591 2.123 0.00 0.00 +0.007 C ATOM 31 C LIG 1 5.315 -1.438 -0.175 0.00 0.00 +0.007 C ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 32 ATOM 32 C LIG 1 -2.289 0.876 2.920 0.00 0.00 +0.136 C BRANCH 32 33 ATOM 33 C LIG 1 -2.200 2.189 2.179 0.00 0.00 +0.306 C ATOM 34 O LIG 1 -3.038 2.563 1.372 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -1.114 2.930 2.486 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -0.446 2.472 3.045 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10