REMARK Name = BDB014352 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.827 1.770 1.130 0.00 0.00 +0.064 A ATOM 2 N LIG 1 0.396 0.451 0.992 0.00 0.00 -0.338 N ATOM 3 C LIG 1 1.475 -0.360 0.644 0.00 0.00 +0.094 A ATOM 4 C LIG 1 2.536 0.498 0.368 0.00 0.00 +0.094 A ATOM 5 N LIG 1 3.738 0.095 -0.084 0.00 0.00 -0.223 NA ATOM 6 C LIG 1 3.831 -1.225 -0.247 0.00 0.00 +0.200 A ATOM 7 N LIG 1 2.890 -2.153 0.024 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 1.693 -1.737 0.503 0.00 0.00 +0.100 A ATOM 9 C LIG 1 2.141 1.806 0.690 0.00 0.00 +0.055 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 5.112 -1.756 -0.763 0.00 0.00 +0.220 A ATOM 11 N LIG 1 5.258 -3.083 -0.911 0.00 0.00 -0.269 N ATOM 12 H LIG 1 4.581 -3.797 -0.702 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 6.493 -3.290 -1.385 0.00 0.00 +0.440 A ATOM 14 O LIG 1 6.989 -4.374 -1.645 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 7.111 -2.072 -1.533 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 6.163 -1.084 -1.109 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 0.776 -2.803 0.875 0.00 0.00 +0.022 A ATOM 18 C LIG 1 0.201 -3.645 -0.085 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -0.672 -4.654 0.311 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -1.414 -5.670 -0.855 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -0.936 -4.808 1.662 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -0.385 -4.033 2.626 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.467 -3.064 2.211 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 0.288 3.064 3.189 0.00 0.00 +0.061 C ATOM 25 C LIG 1 -0.002 2.931 1.685 0.00 0.00 +0.193 C ATOM 26 F LIG 1 -1.340 2.640 1.613 0.00 0.00 -0.229 F BRANCH 25 27 ATOM 27 C LIG 1 0.300 4.243 0.952 0.00 0.00 +0.119 A ATOM 28 C LIG 1 -0.342 4.513 -0.254 0.00 0.00 +0.148 A ATOM 29 F LIG 1 -1.230 3.659 -0.780 0.00 0.00 -0.203 F ATOM 30 C LIG 1 -0.050 5.685 -0.941 0.00 0.00 +0.042 A ATOM 31 C LIG 1 0.885 6.567 -0.413 0.00 0.00 +0.022 A ATOM 32 C LIG 1 1.495 6.234 0.785 0.00 0.00 +0.111 A ATOM 33 N LIG 1 1.230 5.100 1.474 0.00 0.00 -0.253 NA ENDBRANCH 25 27 ENDBRANCH 1 25 BRANCH 2 34 ATOM 34 C LIG 1 -0.986 0.009 1.151 0.00 0.00 +0.125 C BRANCH 34 35 ATOM 35 C LIG 1 -1.906 0.313 -0.053 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -3.353 -0.134 0.251 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -3.653 -1.527 -0.294 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -3.489 -1.601 -1.824 0.00 0.00 -0.014 C ATOM 39 C LIG 1 -4.835 -1.470 -2.537 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -2.501 -0.551 -2.362 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -1.377 -0.294 -1.367 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 6