REMARK Name = BDB031414 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.571 -1.238 0.003 0.00 0.00 -0.016 A ATOM 2 C LIG 1 3.197 0.115 0.003 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.872 0.430 -0.251 0.00 0.00 +0.045 A ATOM 4 C LIG 1 1.249 1.755 -0.332 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.106 1.567 -0.542 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.429 0.157 -0.767 0.00 0.00 +0.192 C ATOM 7 O LIG 1 1.866 2.801 -0.263 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.896 -0.527 -0.503 0.00 0.00 +0.019 A ATOM 9 C LIG 1 1.240 -1.868 -0.521 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.571 -2.215 -0.259 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.867 -0.120 -2.223 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -1.967 -0.957 -2.501 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -2.356 -1.228 -3.816 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.645 -0.676 -4.877 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -2.126 -1.007 -6.494 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -0.545 0.141 -4.635 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -0.156 0.412 -3.319 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 6.069 -0.603 0.156 0.00 0.00 +0.046 C ATOM 19 C LIG 1 5.001 -1.696 0.295 0.00 0.00 +0.085 C ATOM 20 C LIG 1 5.086 -2.316 1.693 0.00 0.00 +0.046 C BRANCH 19 21 ATOM 21 O LIG 1 5.354 -2.715 -0.651 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 5.076 -2.397 -1.528 0.00 0.00 +0.211 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 23 ATOM 23 O LIG 1 -1.499 -0.200 0.106 0.00 0.00 -0.344 OA BRANCH 23 24 ATOM 24 C LIG 1 -1.240 -0.616 1.440 0.00 0.00 +0.124 C ATOM 25 C LIG 1 -0.597 0.426 2.357 0.00 0.00 +0.063 C ATOM 26 C LIG 1 -1.120 0.063 3.736 0.00 0.00 +0.117 C ATOM 27 C LIG 1 -2.580 -0.269 3.477 0.00 0.00 +0.034 C ATOM 28 C LIG 1 -2.591 -0.940 2.103 0.00 0.00 +0.034 C BRANCH 26 29 ATOM 29 O LIG 1 -0.437 -1.092 4.212 0.00 0.00 -0.392 OA ATOM 30 H LIG 1 -0.778 -1.282 5.103 0.00 0.00 +0.210 HD ENDBRANCH 26 29 ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 5 31 ATOM 31 C LIG 1 -0.977 2.686 -0.883 0.00 0.00 +0.166 C BRANCH 31 32 ATOM 32 C LIG 1 -2.422 2.575 -0.447 0.00 0.00 +0.059 A ATOM 33 N LIG 1 -2.719 2.901 0.839 0.00 0.00 -0.257 NA ATOM 34 C LIG 1 -4.013 2.793 1.228 0.00 0.00 +0.131 A ATOM 35 C LIG 1 -5.036 2.374 0.395 0.00 0.00 +0.059 A ATOM 36 CL LIG 1 -6.648 2.250 0.970 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 -4.726 2.057 -0.919 0.00 0.00 +0.023 A ATOM 38 C LIG 1 -3.404 2.163 -1.350 0.00 0.00 +0.026 A ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 8