REMARK Name = BDB019200 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.128 1.083 -0.662 0.00 0.00 -0.277 NA ATOM 2 C LIG 1 -1.712 -0.220 -0.268 0.00 0.00 +0.135 C ATOM 3 C LIG 1 -2.776 -0.116 0.801 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -3.968 -0.664 0.322 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -5.119 -0.718 1.079 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -5.052 -0.193 2.371 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.863 0.368 2.870 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.455 -0.227 3.369 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.805 -1.112 -0.981 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -4.516 -1.552 -1.546 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.710 0.412 2.080 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.505 -0.904 -1.432 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -2.088 -1.207 -2.539 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.461 -1.024 0.157 0.00 0.00 +0.082 C ATOM 15 C LIG 1 0.588 -0.596 -0.879 0.00 0.00 +0.135 C ATOM 16 N LIG 1 1.881 -0.268 -0.320 0.00 0.00 -0.262 N ATOM 17 C LIG 1 2.269 1.020 -0.469 0.00 0.00 +0.049 A ATOM 18 C LIG 1 3.496 1.077 0.113 0.00 0.00 +0.023 A ATOM 19 C LIG 1 3.780 -0.273 0.584 0.00 0.00 +0.094 A ATOM 20 C LIG 1 4.987 -0.560 1.238 0.00 0.00 +0.045 A ATOM 21 C LIG 1 5.843 0.562 1.372 0.00 0.00 +0.061 A ATOM 22 C LIG 1 5.510 1.877 0.884 0.00 0.00 +0.016 A ATOM 23 C LIG 1 4.305 2.197 0.222 0.00 0.00 +0.012 A ATOM 24 C LIG 1 1.251 1.814 -1.175 0.00 0.00 +0.076 C ATOM 25 N LIG 1 2.744 -1.086 0.281 0.00 0.00 -0.171 NA ATOM 26 C LIG 1 0.100 0.785 -1.417 0.00 0.00 +0.089 C ENDROOT BRANCH 14 27 ATOM 27 C LIG 1 -0.653 -2.519 0.357 0.00 0.00 -0.003 A ATOM 28 C LIG 1 -0.906 -3.007 1.650 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -0.965 -2.142 2.675 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -1.107 -4.368 1.890 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -1.429 -4.940 3.482 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -1.057 -5.274 0.835 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -0.810 -4.812 -0.457 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -0.612 -3.448 -0.695 0.00 0.00 +0.007 A ENDBRANCH 14 27 BRANCH 21 35 ATOM 35 C LIG 1 7.140 0.319 2.057 0.00 0.00 +0.337 C ATOM 36 O LIG 1 7.526 -0.747 2.500 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 7.898 1.425 2.158 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 8.702 1.111 2.623 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 21 35 BRANCH 1 39 ATOM 39 C LIG 1 -2.009 2.124 -1.205 0.00 0.00 +0.114 C BRANCH 39 40 ATOM 40 C LIG 1 -2.169 2.270 -2.733 0.00 0.00 +0.175 C BRANCH 40 42 ATOM 41 C LIG 1 -0.937 4.225 -3.312 0.00 0.00 +0.194 C ATOM 42 O LIG 1 -1.000 2.806 -3.361 0.00 0.00 -0.382 OA ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 6