REMARK Name = BDB050401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.627 -0.749 -0.851 0.00 0.00 +0.112 A ATOM 2 C LIG 1 -1.916 -0.579 -1.332 0.00 0.00 +0.038 A ATOM 3 C LIG 1 -2.148 -1.554 -2.350 0.00 0.00 +0.010 A ATOM 4 C LIG 1 -0.988 -2.323 -2.447 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -0.857 -3.399 -3.334 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.938 -3.674 -4.174 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.093 -2.900 -4.144 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -1.827 -4.985 -5.286 0.00 0.00 -0.083 Cl ATOM 9 C LIG 1 -3.204 -1.832 -3.245 0.00 0.00 +0.012 A ATOM 10 N LIG 1 -0.089 -1.811 -1.545 0.00 0.00 -0.350 N ATOM 11 H LIG 1 0.823 -2.204 -1.355 0.00 0.00 +0.166 HD ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -2.923 0.498 -0.812 0.00 0.00 +0.079 A ATOM 13 N LIG 1 -4.235 0.291 -0.442 0.00 0.00 -0.325 N ATOM 14 C LIG 1 -4.734 1.491 -0.004 0.00 0.00 +0.200 A ATOM 15 N LIG 1 -3.830 2.440 -0.045 0.00 0.00 -0.235 NA ATOM 16 C LIG 1 -2.693 1.837 -0.535 0.00 0.00 +0.097 A BRANCH 16 17 ATOM 17 C LIG 1 -1.490 2.607 -0.797 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -1.006 3.482 0.186 0.00 0.00 +0.013 A ATOM 19 C LIG 1 0.138 4.248 -0.050 0.00 0.00 +0.039 A ATOM 20 C LIG 1 0.790 4.143 -1.273 0.00 0.00 +0.123 A ATOM 21 F LIG 1 1.890 4.873 -1.500 0.00 0.00 -0.205 F ATOM 22 C LIG 1 0.318 3.294 -2.267 0.00 0.00 +0.039 A ATOM 23 C LIG 1 -0.827 2.529 -2.032 0.00 0.00 +0.013 A ENDBRANCH 16 17 BRANCH 13 24 ATOM 24 C LIG 1 -4.957 -0.967 -0.294 0.00 0.00 +0.158 C BRANCH 24 25 ATOM 25 C LIG 1 -4.221 -2.023 0.501 0.00 0.00 -0.028 A ATOM 26 C LIG 1 -4.214 -3.353 0.050 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -3.534 -4.344 0.762 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -2.865 -4.015 1.939 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 -2.013 -5.233 2.805 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -2.881 -2.708 2.415 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -3.566 -1.718 1.706 0.00 0.00 +0.007 A ENDBRANCH 24 25 ENDBRANCH 13 24 ENDBRANCH 2 12 BRANCH 1 34 ATOM 32 N LIG 1 1.391 0.120 0.009 0.00 0.00 -0.309 N ATOM 33 H LIG 1 1.620 0.263 -0.966 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 0.055 -0.126 0.262 0.00 0.00 +0.261 C ATOM 35 O LIG 1 -0.480 0.135 1.333 0.00 0.00 -0.269 OA BRANCH 32 36 ATOM 36 C LIG 1 2.178 0.870 0.976 0.00 0.00 +0.120 C BRANCH 36 37 ATOM 37 C LIG 1 3.688 0.731 0.714 0.00 0.00 +0.103 C BRANCH 37 38 ATOM 38 N LIG 1 4.549 1.615 1.523 0.00 0.00 -0.301 NA BRANCH 38 40 ATOM 39 C LIG 1 4.735 0.089 3.553 0.00 0.00 +0.020 C ATOM 40 C LIG 1 4.373 1.454 2.975 0.00 0.00 +0.081 C ENDBRANCH 38 40 BRANCH 38 41 ATOM 41 C LIG 1 5.947 1.504 1.072 0.00 0.00 +0.081 C ATOM 42 C LIG 1 6.886 2.528 1.701 0.00 0.00 +0.020 C ENDBRANCH 38 41 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 1 34 TORSDOF 10