REMARK Name = BDB040308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.504 1.224 -1.057 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.701 1.934 -1.040 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.933 3.127 -0.985 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.783 0.942 -1.092 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -3.149 1.155 -1.107 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.992 0.035 -1.165 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.420 -1.260 -1.210 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.026 -1.460 -1.188 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.220 -0.327 -1.132 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.270 -0.212 -1.107 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.279 1.436 -1.031 0.00 0.00 -0.039 A ATOM 12 C LIG 1 2.950 0.946 -1.015 0.00 0.00 +0.027 A ATOM 13 C LIG 1 1.814 1.780 -1.056 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.026 3.159 -1.101 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.317 3.684 -1.110 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.421 2.835 -1.074 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.589 0.454 -0.958 0.00 0.00 +0.013 C ATOM 18 C LIG 1 5.461 -0.949 -1.662 0.00 0.00 +0.087 C ATOM 19 C LIG 1 6.031 -0.305 -2.944 0.00 0.00 +0.251 C ATOM 20 F LIG 1 6.873 -1.080 -3.661 0.00 0.00 -0.206 F ATOM 21 F LIG 1 5.102 0.159 -3.812 0.00 0.00 -0.206 F ATOM 22 C LIG 1 6.691 0.760 -2.045 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 6.045 0.439 0.519 0.00 0.00 +0.088 C BRANCH 23 26 ATOM 24 C LIG 1 5.890 -1.825 2.661 0.00 0.00 +0.151 C ATOM 25 N LIG 1 7.017 -1.519 1.821 0.00 0.00 -0.320 N ATOM 26 C LIG 1 7.118 -0.533 0.872 0.00 0.00 +0.134 A ATOM 27 N LIG 1 8.330 -0.581 0.358 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 9.013 -1.613 0.950 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 8.214 -2.164 1.830 0.00 0.00 +0.224 A ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 -1.423 -2.838 -1.243 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -2.332 -3.841 -1.113 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -0.766 -3.066 -2.412 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -0.502 -3.035 -0.258 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 -5.497 0.214 -1.189 0.00 0.00 +0.119 C BRANCH 34 35 ATOM 35 N LIG 1 -6.180 0.229 0.109 0.00 0.00 -0.295 NA ATOM 36 C LIG 1 -6.117 -1.047 0.830 0.00 0.00 +0.119 C ATOM 37 C LIG 1 -7.042 -1.072 2.073 0.00 0.00 +0.076 C ATOM 38 C LIG 1 -8.518 -1.115 1.662 0.00 0.00 +0.042 C ATOM 39 C LIG 1 -6.743 0.139 2.972 0.00 0.00 +0.037 C ATOM 40 C LIG 1 -6.728 1.447 2.186 0.00 0.00 +0.018 C ATOM 41 C LIG 1 -5.810 1.359 0.963 0.00 0.00 +0.085 C BRANCH 37 42 ATOM 42 O LIG 1 -6.793 -2.268 2.826 0.00 0.00 -0.388 OA ATOM 43 H LIG 1 -5.882 -2.228 3.163 0.00 0.00 +0.210 HD ENDBRANCH 37 42 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 8