REMARK Name = BDB010221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.000 -0.288 -0.319 0.00 0.00 +0.202 A ATOM 2 N LIG 1 0.756 0.163 -0.723 0.00 0.00 -0.303 N ATOM 3 C LIG 1 -0.107 -0.913 -0.702 0.00 0.00 +0.130 A ATOM 4 C LIG 1 0.684 -1.962 -0.258 0.00 0.00 +0.185 A ATOM 5 N LIG 1 0.254 -3.224 -0.115 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -1.021 -3.367 -0.477 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -1.877 -2.410 -0.912 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 -1.447 -1.135 -1.006 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.952 -1.552 0.023 0.00 0.00 -0.194 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -1.602 -4.726 -0.395 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -2.881 -4.909 -0.763 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -3.516 -4.209 -1.108 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -3.154 -6.208 -0.596 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -4.222 -6.750 -0.831 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -2.028 -6.830 -0.117 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -1.024 -5.813 0.002 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 1 18 ATOM 17 C LIG 1 4.004 0.253 0.903 0.00 0.00 +0.165 C ATOM 18 N LIG 1 3.077 0.542 -0.240 0.00 0.00 -0.289 N ATOM 19 C LIG 1 3.799 0.754 -1.512 0.00 0.00 +0.109 C ATOM 20 C LIG 1 4.699 1.982 -1.381 0.00 0.00 +0.019 C ATOM 21 C LIG 1 5.663 1.855 -0.205 0.00 0.00 +0.004 C ATOM 22 C LIG 1 4.921 1.483 1.081 0.00 0.00 +0.032 C BRANCH 17 26 ATOM 23 C LIG 1 7.055 -3.537 -0.132 0.00 0.00 +0.091 C ATOM 24 C LIG 1 6.112 -2.626 0.540 0.00 0.00 +0.169 A ATOM 25 N LIG 1 5.659 -1.471 -0.043 0.00 0.00 -0.195 NA ATOM 26 C LIG 1 4.831 -1.009 0.873 0.00 0.00 +0.248 A ATOM 27 O LIG 1 4.786 -1.785 1.998 0.00 0.00 -0.336 OA ATOM 28 N LIG 1 5.653 -2.856 1.776 0.00 0.00 -0.062 NA ENDBRANCH 17 26 ENDBRANCH 1 18 BRANCH 8 29 ATOM 29 N LIG 1 -2.318 -0.126 -1.396 0.00 0.00 -0.324 N ATOM 30 H LIG 1 -2.122 0.744 -0.916 0.00 0.00 +0.148 HD BRANCH 29 31 ATOM 31 C LIG 1 -3.756 -0.419 -1.444 0.00 0.00 +0.072 C ATOM 32 C LIG 1 -4.400 0.639 -2.342 0.00 0.00 +0.028 C BRANCH 31 33 ATOM 33 C LIG 1 -4.359 -0.449 -0.033 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -5.902 -0.492 0.168 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -5.675 0.288 1.480 0.00 0.00 +0.001 C ATOM 36 C LIG 1 -4.375 0.831 0.852 0.00 0.00 +0.005 C ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 8 29 BRANCH 2 37 ATOM 37 C LIG 1 0.441 1.527 -1.124 0.00 0.00 +0.160 C BRANCH 37 38 ATOM 38 C LIG 1 -0.350 2.302 -0.091 0.00 0.00 -0.028 A ATOM 39 C LIG 1 -1.314 3.227 -0.523 0.00 0.00 +0.006 A ATOM 40 C LIG 1 -2.053 3.972 0.398 0.00 0.00 +0.013 A ATOM 41 C LIG 1 -1.839 3.819 1.774 0.00 0.00 +0.055 A ATOM 42 C LIG 1 -0.850 2.925 2.207 0.00 0.00 +0.013 A ATOM 43 C LIG 1 -0.110 2.180 1.285 0.00 0.00 +0.006 A BRANCH 41 44 ATOM 44 C LIG 1 -2.632 4.636 2.766 0.00 0.00 +0.417 C ATOM 45 F LIG 1 -2.684 4.076 4.006 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -2.117 5.884 2.937 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -3.928 4.814 2.384 0.00 0.00 -0.166 F ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 9