REMARK Name = BDB008779 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.134 -0.922 0.752 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.765 -1.106 0.570 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.284 -2.336 0.164 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.068 -2.321 0.015 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 1.468 -1.099 0.333 0.00 0.00 +0.162 A ATOM 6 N LIG 1 -1.046 -3.416 -0.050 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -2.342 -3.181 0.188 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.374 -0.339 0.735 0.00 0.00 -0.314 N ATOM 9 N LIG 1 -2.904 -2.010 0.571 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.872 -0.662 0.264 0.00 0.00 +0.107 A ATOM 11 N LIG 1 3.099 0.668 0.269 0.00 0.00 -0.252 NA ATOM 12 C LIG 1 4.383 1.065 0.169 0.00 0.00 +0.112 A ATOM 13 C LIG 1 5.457 0.194 0.064 0.00 0.00 +0.023 A ATOM 14 C LIG 1 5.244 -1.193 0.051 0.00 0.00 -0.041 A ATOM 15 C LIG 1 3.901 -1.598 0.152 0.00 0.00 +0.035 A BRANCH 14 16 ATOM 16 C LIG 1 6.419 -2.249 -0.074 0.00 0.00 +0.019 C ATOM 17 C LIG 1 7.630 -2.148 0.897 0.00 0.00 +0.008 C ATOM 18 C LIG 1 8.511 -2.665 -0.258 0.00 0.00 +0.001 C ATOM 19 C LIG 1 7.454 -2.095 -1.225 0.00 0.00 +0.008 C ENDBRANCH 14 16 ENDBRANCH 5 10 BRANCH 1 20 ATOM 20 N LIG 1 -2.686 0.299 1.109 0.00 0.00 -0.324 N ATOM 21 H LIG 1 -2.187 1.059 0.660 0.00 0.00 +0.148 HD BRANCH 20 23 ATOM 22 C LIG 1 -4.887 -0.305 2.112 0.00 0.00 +0.028 C ATOM 23 C LIG 1 -4.137 0.538 1.085 0.00 0.00 +0.072 C BRANCH 23 24 ATOM 24 C LIG 1 -4.726 0.507 -0.331 0.00 0.00 +0.009 C ATOM 25 C LIG 1 -6.165 1.071 -0.517 0.00 0.00 +0.005 C ATOM 26 C LIG 1 -6.316 0.090 -1.698 0.00 0.00 +0.001 C ATOM 27 C LIG 1 -5.260 -0.793 -1.002 0.00 0.00 +0.005 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 7 28 ATOM 28 C LIG 1 -3.264 -4.358 -0.000 0.00 0.00 +0.375 C ATOM 29 O LIG 1 -2.953 -5.484 -0.353 0.00 0.00 -0.242 OA BRANCH 28 30 ATOM 30 O LIG 1 -4.561 -4.078 0.268 0.00 0.00 -0.475 OA ATOM 31 H LIG 1 -5.019 -4.927 0.104 0.00 0.00 +0.296 HD ENDBRANCH 28 30 ENDBRANCH 7 28 BRANCH 8 32 ATOM 32 C LIG 1 0.422 0.957 1.405 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 0.061 2.132 0.521 0.00 0.00 -0.025 A ATOM 34 C LIG 1 0.390 2.193 -0.841 0.00 0.00 +0.044 A ATOM 35 C LIG 1 0.051 3.312 -1.601 0.00 0.00 +0.135 A ATOM 36 F LIG 1 0.378 3.329 -2.900 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -0.610 4.399 -1.039 0.00 0.00 +0.090 A ATOM 38 C LIG 1 -0.928 4.355 0.325 0.00 0.00 +0.015 A ATOM 39 C LIG 1 -0.589 3.238 1.096 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 -0.951 5.576 -1.902 0.00 0.00 +0.420 C ATOM 41 F LIG 1 -1.769 5.254 -2.941 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -1.602 6.562 -1.219 0.00 0.00 -0.166 F ATOM 43 F LIG 1 0.145 6.173 -2.445 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 32 33 ENDBRANCH 8 32 TORSDOF 10