REMARK Name = BDB011055 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.970 1.151 -0.482 0.00 0.00 +0.149 A ATOM 2 N LIG 1 -0.430 -0.132 -0.623 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.326 -1.032 -0.057 0.00 0.00 +0.114 A ATOM 4 C LIG 1 -2.298 -0.230 0.514 0.00 0.00 +0.183 A ATOM 5 N LIG 1 -3.345 -0.676 1.222 0.00 0.00 -0.202 NA ATOM 6 C LIG 1 -3.369 -2.004 1.340 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -2.488 -2.881 0.814 0.00 0.00 -0.221 NA ATOM 8 C LIG 1 -1.449 -2.412 0.085 0.00 0.00 +0.102 A ATOM 9 N LIG 1 -2.069 1.079 0.257 0.00 0.00 -0.209 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.485 -2.573 2.124 0.00 0.00 +0.287 A ATOM 11 O LIG 1 -4.490 -3.927 2.243 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 -5.593 -4.187 2.993 0.00 0.00 +0.436 A ATOM 13 O LIG 1 -5.976 -5.289 3.341 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 -6.167 -2.977 3.267 0.00 0.00 -0.208 N ATOM 15 H LIG 1 -7.007 -2.835 3.811 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 -5.464 -1.953 2.716 0.00 0.00 -0.127 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.581 -3.422 -0.488 0.00 0.00 +0.022 A ATOM 18 C LIG 1 0.319 -4.149 0.302 0.00 0.00 +0.033 A ATOM 19 C LIG 1 1.144 -5.102 -0.287 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 2.273 -5.981 0.660 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 1.042 -5.313 -1.652 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.175 -4.646 -2.452 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -0.626 -3.736 -1.848 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -0.387 2.503 -0.960 0.00 0.00 +0.151 C ATOM 25 C LIG 1 0.252 2.423 -2.359 0.00 0.00 +0.055 C BRANCH 24 26 ATOM 26 C LIG 1 -1.437 3.636 -1.086 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -1.071 4.984 -0.916 0.00 0.00 +0.148 A ATOM 28 F LIG 1 0.202 5.299 -0.628 0.00 0.00 -0.204 F ATOM 29 C LIG 1 -2.000 6.018 -1.067 0.00 0.00 +0.076 A ATOM 30 CL LIG 1 -1.528 7.660 -0.841 0.00 0.00 -0.081 Cl ATOM 31 C LIG 1 -3.317 5.733 -1.417 0.00 0.00 +0.023 A ATOM 32 C LIG 1 -3.698 4.411 -1.627 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -2.767 3.378 -1.477 0.00 0.00 +0.010 A ENDBRANCH 24 26 BRANCH 24 35 ATOM 34 C LIG 1 0.331 2.943 1.326 0.00 0.00 +0.195 C ATOM 35 O LIG 1 0.681 2.839 -0.052 0.00 0.00 -0.364 OA ENDBRANCH 24 35 ENDBRANCH 1 24 BRANCH 2 36 ATOM 36 C LIG 1 0.851 -0.495 -1.208 0.00 0.00 +0.127 C BRANCH 36 37 ATOM 37 C LIG 1 2.096 -0.136 -0.379 0.00 0.00 +0.009 C ATOM 38 C LIG 1 3.373 -0.483 -1.172 0.00 0.00 +0.005 C ATOM 39 C LIG 1 4.561 -0.883 -0.294 0.00 0.00 +0.003 C ATOM 40 C LIG 1 4.610 -0.145 1.047 0.00 0.00 -0.014 C ATOM 41 C LIG 1 4.952 1.337 0.860 0.00 0.00 +0.007 C ATOM 42 C LIG 1 3.304 -0.326 1.841 0.00 0.00 +0.003 C ATOM 43 C LIG 1 2.116 -0.805 0.999 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 7