REMARK Name = BDB030531 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.313 -1.753 -0.098 0.00 0.00 +0.159 A ATOM 2 C LIG 1 0.977 -1.290 0.151 0.00 0.00 +0.203 A ATOM 3 F LIG 1 1.197 0.032 0.258 0.00 0.00 -0.198 F ATOM 4 C LIG 1 2.017 -2.215 0.222 0.00 0.00 +0.163 A ATOM 5 N LIG 1 1.762 -3.525 0.013 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 0.489 -3.882 -0.203 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -0.568 -3.062 -0.259 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -1.376 -0.822 -0.110 0.00 0.00 -0.326 N ATOM 9 H LIG 1 -1.087 0.003 -0.634 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 -2.660 -1.356 -0.560 0.00 0.00 +0.109 C BRANCH 10 14 ATOM 11 N LIG 1 -5.925 1.398 0.050 0.00 0.00 -0.292 NA ATOM 12 C LIG 1 -6.138 0.380 -1.003 0.00 0.00 +0.116 C ATOM 13 C LIG 1 -5.094 -0.765 -1.020 0.00 0.00 +0.133 C ATOM 14 C LIG 1 -3.738 -0.262 -0.507 0.00 0.00 +0.037 C ATOM 15 C LIG 1 -3.896 0.313 0.918 0.00 0.00 +0.023 C ATOM 16 C LIG 1 -5.316 0.796 1.236 0.00 0.00 +0.085 C BRANCH 13 17 ATOM 17 O LIG 1 -4.983 -1.259 -2.353 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 -4.730 -2.198 -2.309 0.00 0.00 +0.210 HD ENDBRANCH 13 17 BRANCH 11 19 ATOM 19 C LIG 1 -7.200 2.075 0.402 0.00 0.00 +0.180 C BRANCH 19 23 ATOM 20 N LIG 1 -6.699 3.674 -1.376 0.00 0.00 -0.328 N ATOM 21 H LIG 1 -6.959 4.162 -2.221 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -5.758 3.303 -1.301 0.00 0.00 +0.145 HD ATOM 23 C LIG 1 -7.685 2.967 -0.744 0.00 0.00 +0.225 C ATOM 24 O LIG 1 -8.865 3.096 -1.053 0.00 0.00 -0.275 OA ENDBRANCH 19 23 ENDBRANCH 11 19 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 25 ATOM 25 N LIG 1 3.361 -1.821 0.439 0.00 0.00 -0.305 N BRANCH 25 26 ATOM 26 C LIG 1 4.416 -2.824 0.153 0.00 0.00 +0.075 C ATOM 27 C LIG 1 5.797 -2.832 0.750 0.00 0.00 +0.024 C ATOM 28 C LIG 1 4.800 -3.877 1.158 0.00 0.00 +0.024 C ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C LIG 1 3.592 -0.823 1.495 0.00 0.00 +0.145 C BRANCH 29 30 ATOM 30 C LIG 1 4.461 0.319 1.014 0.00 0.00 +0.005 A ATOM 31 C LIG 1 5.330 0.945 1.910 0.00 0.00 +0.132 A ATOM 32 F LIG 1 5.411 0.507 3.175 0.00 0.00 -0.205 F ATOM 33 C LIG 1 6.123 2.022 1.524 0.00 0.00 +0.084 A ATOM 34 C LIG 1 6.060 2.506 0.217 0.00 0.00 +0.130 A ATOM 35 C LIG 1 5.174 1.915 -0.685 0.00 0.00 +0.046 A ATOM 36 C LIG 1 4.379 0.832 -0.288 0.00 0.00 +0.011 A BRANCH 34 37 ATOM 37 O LIG 1 6.884 3.564 -0.042 0.00 0.00 -0.434 OA BRANCH 37 38 ATOM 38 C LIG 1 7.089 3.889 -1.407 0.00 0.00 +0.541 C ATOM 39 F LIG 1 8.078 4.818 -1.457 0.00 0.00 -0.166 F ATOM 40 F LIG 1 5.973 4.485 -1.896 0.00 0.00 -0.166 F ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 4 25 TORSDOF 12