REMARK Name = BDB019245 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.701 -0.892 -0.962 0.00 0.00 -0.277 NA ATOM 2 C LIG 1 -0.056 -2.060 -0.418 0.00 0.00 +0.134 C ATOM 3 C LIG 1 0.597 -2.697 0.790 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.822 -4.052 0.535 0.00 0.00 +0.040 A ATOM 5 C LIG 1 1.397 -4.897 1.460 0.00 0.00 +0.043 A ATOM 6 C LIG 1 1.760 -4.340 2.687 0.00 0.00 +0.043 A ATOM 7 C LIG 1 1.548 -2.978 2.962 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 2.486 -5.341 3.887 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 0.406 -4.379 -0.747 0.00 0.00 -0.283 N ATOM 10 H LIG 1 0.478 -5.291 -1.174 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 0.963 -2.142 2.006 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -0.112 -3.273 -1.415 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -0.507 -3.273 -2.571 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -1.444 -1.460 -0.122 0.00 0.00 +0.068 C ATOM 15 C LIG 1 -1.650 -0.419 -1.250 0.00 0.00 +0.082 C ATOM 16 C LIG 1 -2.247 0.836 -0.678 0.00 0.00 +0.116 A ATOM 17 N LIG 1 -3.479 0.993 -0.240 0.00 0.00 -0.232 NA ATOM 18 C LIG 1 -3.538 2.279 0.237 0.00 0.00 +0.090 A ATOM 19 C LIG 1 -2.320 2.934 0.071 0.00 0.00 +0.069 A ATOM 20 C LIG 1 -2.106 4.255 0.478 0.00 0.00 +0.029 A ATOM 21 C LIG 1 -3.190 4.918 1.064 0.00 0.00 +0.017 A ATOM 22 C LIG 1 -4.429 4.283 1.224 0.00 0.00 +0.061 A ATOM 23 C LIG 1 -4.615 2.949 0.831 0.00 0.00 +0.044 A ATOM 24 N LIG 1 -1.523 1.992 -0.522 0.00 0.00 -0.327 N ATOM 25 C LIG 1 -0.157 2.139 -0.979 0.00 0.00 +0.125 C ATOM 26 C LIG 1 0.069 1.251 -2.193 0.00 0.00 +0.041 C ATOM 27 C LIG 1 -0.243 -0.223 -1.890 0.00 0.00 +0.071 C ENDROOT BRANCH 14 28 ATOM 28 C LIG 1 -2.575 -2.452 0.113 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -2.904 -2.815 1.430 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -2.216 -2.275 2.449 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -3.921 -3.731 1.700 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -4.300 -4.169 3.322 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -4.635 -4.308 0.653 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -4.323 -3.966 -0.662 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -3.302 -3.048 -0.930 0.00 0.00 +0.007 A ENDBRANCH 14 28 BRANCH 22 36 ATOM 36 C LIG 1 -5.530 5.052 1.849 0.00 0.00 +0.337 C ATOM 37 O LIG 1 -5.353 5.851 2.752 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 -6.733 4.822 1.282 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 -6.708 4.277 0.472 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 22 36 BRANCH 1 40 ATOM 40 C LIG 1 1.988 -1.263 -1.579 0.00 0.00 +0.121 C BRANCH 40 43 ATOM 41 C LIG 1 4.221 1.602 -0.367 0.00 0.00 +0.121 A ATOM 42 C LIG 1 3.283 0.566 -0.392 0.00 0.00 +0.050 A ATOM 43 C LIG 1 2.997 -0.136 -1.574 0.00 0.00 -0.030 A ATOM 44 C LIG 1 3.701 0.196 -2.738 0.00 0.00 +0.005 A ATOM 45 C LIG 1 4.645 1.223 -2.719 0.00 0.00 +0.004 A ATOM 46 C LIG 1 4.902 1.927 -1.539 0.00 0.00 +0.045 A BRANCH 41 47 ATOM 47 O LIG 1 4.372 2.197 0.853 0.00 0.00 -0.492 OA BRANCH 47 49 ATOM 48 C LIG 1 6.682 2.817 1.267 0.00 0.00 +0.048 C ATOM 49 C LIG 1 5.270 3.298 0.982 0.00 0.00 +0.225 C ENDBRANCH 47 49 ENDBRANCH 41 47 ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 7