REMARK Name = BDB010147 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.960 -0.788 -0.369 0.00 0.00 +0.201 A ATOM 2 N LIG 1 0.749 -0.142 -0.535 0.00 0.00 -0.303 N ATOM 3 C LIG 1 -0.234 -0.958 -0.015 0.00 0.00 +0.130 A ATOM 4 C LIG 1 0.460 -2.067 0.437 0.00 0.00 +0.185 A ATOM 5 N LIG 1 -0.116 -3.143 0.992 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.451 -3.037 1.044 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.207 -1.991 0.634 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.618 -0.902 0.113 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.804 -1.933 0.249 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 14 ATOM 10 C LIG 1 5.600 -0.042 -0.565 0.00 0.00 +0.147 C ATOM 11 O LIG 1 5.880 -0.695 -1.823 0.00 0.00 -0.373 OA ATOM 12 C LIG 1 4.715 -1.283 -2.421 0.00 0.00 +0.179 C ATOM 13 C LIG 1 3.454 -0.430 -2.223 0.00 0.00 +0.136 C ATOM 14 N LIG 1 3.134 -0.234 -0.781 0.00 0.00 -0.296 N ATOM 15 C LIG 1 4.297 -0.541 0.100 0.00 0.00 +0.140 C BRANCH 10 16 ATOM 16 C LIG 1 6.825 -0.157 0.352 0.00 0.00 +0.121 C BRANCH 16 18 ATOM 17 C LIG 1 7.280 -2.648 1.210 0.00 0.00 +0.004 C ATOM 18 C LIG 1 7.075 -1.530 0.823 0.00 0.00 -0.103 C ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 14 BRANCH 6 19 ATOM 19 C LIG 1 -2.213 -4.193 1.638 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -3.421 -4.267 1.801 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -1.423 -5.226 2.012 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -2.048 -5.886 2.373 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 -2.355 0.210 -0.263 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -1.904 1.052 0.085 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.813 0.276 -0.075 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -4.209 0.249 1.398 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -4.585 -0.703 -0.968 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -6.106 -0.422 -1.154 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -6.291 -1.939 -1.347 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -5.013 -2.129 -0.507 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 0.555 1.142 -1.192 0.00 0.00 +0.160 C BRANCH 31 32 ATOM 32 C LIG 1 0.324 2.288 -0.231 0.00 0.00 -0.028 A ATOM 33 C LIG 1 -0.616 3.279 -0.555 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -0.839 4.361 0.299 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -0.118 4.485 1.495 0.00 0.00 +0.055 A ATOM 36 C LIG 1 0.846 3.516 1.804 0.00 0.00 +0.013 A ATOM 37 C LIG 1 1.068 2.433 0.949 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 -0.342 5.668 2.406 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -1.631 6.109 2.396 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -0.050 5.404 3.710 0.00 0.00 -0.166 F ATOM 41 F LIG 1 0.423 6.739 2.060 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 11