REMARK Name = BDB062031 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.925 -0.940 0.949 0.00 0.00 -0.029 A ATOM 2 C LIG 1 3.169 -0.520 2.072 0.00 0.00 +0.018 A ATOM 3 C LIG 1 1.769 -0.368 2.018 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.142 -0.657 0.810 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.305 -0.596 0.446 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.327 -1.014 -0.949 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.962 -1.304 -1.411 0.00 0.00 +0.251 C ATOM 8 O LIG 1 1.364 -1.670 -2.499 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.880 -1.076 -0.288 0.00 0.00 +0.043 A ATOM 10 C LIG 1 3.255 -1.228 -0.252 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.537 -1.116 -1.692 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -2.770 -0.755 -1.113 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -4.009 -0.847 -1.793 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -3.952 -1.309 -3.120 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -2.748 -1.669 -3.721 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -1.552 -1.574 -3.010 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.429 -0.405 -1.107 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -5.586 -0.701 0.432 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -6.206 -2.064 0.059 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -5.331 -3.094 -0.002 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -7.226 -2.472 0.845 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -6.603 -1.443 -1.296 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 -5.706 1.045 -1.562 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 -6.897 1.703 -0.957 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -6.865 2.695 -0.009 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -5.709 3.296 0.598 0.00 0.00 +0.151 C ATOM 27 C LIG 1 -8.162 3.009 0.257 0.00 0.00 +0.224 A ATOM 28 N LIG 1 -8.951 2.266 -0.481 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 -8.157 1.453 -1.252 0.00 0.00 -0.135 NA ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 30 ATOM 30 C LIG 1 0.974 0.084 3.213 0.00 0.00 +0.418 C ATOM 31 F LIG 1 1.734 0.402 4.294 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.222 1.188 2.942 0.00 0.00 -0.166 F ATOM 33 F LIG 1 0.093 -0.865 3.633 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 35 ATOM 34 C LIG 1 5.858 -2.547 0.864 0.00 0.00 +0.029 C ATOM 35 C LIG 1 5.439 -1.086 1.069 0.00 0.00 +0.081 C BRANCH 35 36 ATOM 36 N LIG 1 6.167 -0.265 0.093 0.00 0.00 -0.304 NA ATOM 37 H LIG 1 5.652 -0.208 -0.783 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 6.652 1.026 0.612 0.00 0.00 +0.017 C ATOM 39 C LIG 1 7.620 1.601 -0.466 0.00 0.00 +0.022 C ATOM 40 C LIG 1 8.780 0.864 0.232 0.00 0.00 +0.004 C ATOM 41 C LIG 1 7.907 0.799 1.501 0.00 0.00 +0.022 C ATOM 42 C LIG 1 5.580 1.986 1.079 0.00 0.00 +0.027 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 8