REMARK Name = BDB011021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.806 1.206 0.997 0.00 0.00 -0.032 A ATOM 2 C LIG 1 2.627 0.513 1.281 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.491 0.691 0.477 0.00 0.00 +0.066 A ATOM 4 C LIG 1 1.508 1.561 -0.614 0.00 0.00 +0.090 A ATOM 5 N LIG 1 0.380 1.730 -1.420 0.00 0.00 -0.236 NA ATOM 6 C LIG 1 -0.684 1.050 -1.141 0.00 0.00 +0.209 A ATOM 7 N LIG 1 -0.831 0.170 -0.095 0.00 0.00 -0.251 N ATOM 8 C LIG 1 2.684 2.267 -0.908 0.00 0.00 +0.081 A ATOM 9 C LIG 1 0.237 -0.038 0.784 0.00 0.00 +0.267 A ATOM 10 O LIG 1 0.233 -0.716 1.811 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 3.822 2.083 -0.097 0.00 0.00 +0.019 A ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -2.055 -0.553 0.099 0.00 0.00 +0.145 A ATOM 13 N LIG 1 -2.018 -1.703 0.797 0.00 0.00 -0.195 NA ATOM 14 C LIG 1 -3.148 -2.406 0.968 0.00 0.00 +0.219 A ATOM 15 C LIG 1 -4.379 -2.003 0.484 0.00 0.00 +0.072 A ATOM 16 C LIG 1 -4.483 -0.812 -0.244 0.00 0.00 -0.025 A ATOM 17 C LIG 1 -3.272 -0.100 -0.423 0.00 0.00 +0.051 A BRANCH 16 18 ATOM 18 C LIG 1 -5.869 -0.244 -0.838 0.00 0.00 +0.056 C ATOM 19 C LIG 1 -5.967 -0.209 -2.411 0.00 0.00 +0.022 C ATOM 20 C LIG 1 -6.697 -1.571 -2.335 0.00 0.00 -0.012 C ATOM 21 C LIG 1 -7.803 -1.804 -3.344 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -7.136 -1.166 -0.908 0.00 0.00 +0.022 C BRANCH 18 23 ATOM 23 C LIG 1 -6.174 1.161 -0.186 0.00 0.00 +0.144 A ATOM 24 N LIG 1 -6.706 1.416 1.048 0.00 0.00 -0.320 N ATOM 25 C LIG 1 -7.136 0.466 2.036 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -6.729 2.770 1.173 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -6.231 3.319 0.090 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -5.873 2.305 -0.765 0.00 0.00 -0.134 NA ENDBRANCH 18 23 ENDBRANCH 16 18 BRANCH 14 29 ATOM 29 O LIG 1 -3.131 -3.561 1.717 0.00 0.00 -0.445 OA BRANCH 29 30 ATOM 30 C LIG 1 -1.820 -4.081 1.900 0.00 0.00 +0.445 C ATOM 31 F LIG 1 -1.448 -4.697 0.746 0.00 0.00 -0.204 F ENDBRANCH 29 30 ENDBRANCH 14 29 ENDBRANCH 7 12 BRANCH 8 32 ATOM 32 C LIG 1 2.735 3.209 -2.083 0.00 0.00 +0.419 C ATOM 33 F LIG 1 3.952 3.818 -2.218 0.00 0.00 -0.166 F ATOM 34 F LIG 1 2.514 2.595 -3.279 0.00 0.00 -0.166 F ATOM 35 F LIG 1 1.839 4.231 -1.997 0.00 0.00 -0.166 F ENDBRANCH 8 32 BRANCH 1 36 ATOM 36 C LIG 1 5.039 1.024 1.858 0.00 0.00 +0.119 C BRANCH 36 44 ATOM 37 C LIG 1 8.959 1.385 -0.028 0.00 0.00 +0.015 C ATOM 38 C LIG 1 8.691 0.373 1.090 0.00 0.00 +0.069 C ATOM 39 C LIG 1 8.535 -1.045 0.562 0.00 0.00 +0.254 C ATOM 40 F LIG 1 9.593 -1.374 -0.221 0.00 0.00 -0.205 F ATOM 41 F LIG 1 8.574 -1.908 1.618 0.00 0.00 -0.205 F ATOM 42 C LIG 1 7.245 -1.274 -0.196 0.00 0.00 +0.091 C ATOM 43 C LIG 1 6.058 -0.827 0.649 0.00 0.00 +0.090 C ATOM 44 N LIG 1 6.212 0.572 1.086 0.00 0.00 -0.298 NA ATOM 45 C LIG 1 7.436 0.732 1.893 0.00 0.00 +0.093 C ENDBRANCH 36 44 ENDBRANCH 1 36 TORSDOF 8