REMARK Name = BDB006826 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.284 0.352 -1.051 0.00 0.00 +0.057 C ATOM 2 C LIG 1 -1.102 0.937 -2.239 0.00 0.00 +0.036 C ATOM 3 C LIG 1 -2.390 0.175 -2.535 0.00 0.00 +0.109 C ATOM 4 N LIG 1 -3.204 -0.013 -1.341 0.00 0.00 -0.297 N ATOM 5 C LIG 1 -4.580 -0.172 -1.541 0.00 0.00 +0.249 C ATOM 6 O LIG 1 -5.098 -0.220 -2.656 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -2.512 -0.568 -0.180 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -1.251 0.220 0.153 0.00 0.00 +0.036 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -5.482 -0.295 -0.381 0.00 0.00 +0.073 A ATOM 10 C LIG 1 -5.464 0.646 0.649 0.00 0.00 +0.154 A ATOM 11 F LIG 1 -4.585 1.661 0.623 0.00 0.00 -0.203 F ATOM 12 C LIG 1 -6.357 0.527 1.712 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 -6.332 1.662 3.007 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -7.283 -0.519 1.740 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -7.321 -1.445 0.696 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -6.426 -1.330 -0.369 0.00 0.00 +0.016 A ENDBRANCH 5 9 BRANCH 1 17 ATOM 17 C LIG 1 0.819 1.331 -0.739 0.00 0.00 +0.224 A ATOM 18 O LIG 1 1.144 1.550 0.575 0.00 0.00 -0.424 OA ATOM 19 C LIG 1 2.167 2.450 0.459 0.00 0.00 +0.214 A ATOM 20 C LIG 1 2.812 2.895 1.703 0.00 0.00 +0.111 C ATOM 21 N LIG 1 2.417 2.786 -0.789 0.00 0.00 -0.113 NA ATOM 22 N LIG 1 1.547 2.053 -1.568 0.00 0.00 -0.112 NA ENDBRANCH 1 17 BRANCH 1 23 ATOM 23 C LIG 1 0.345 -1.009 -1.481 0.00 0.00 +0.072 C BRANCH 23 29 ATOM 24 C LIG 1 2.866 -1.966 1.059 0.00 0.00 +0.160 A ATOM 25 C LIG 1 2.352 -3.157 1.577 0.00 0.00 +0.163 A ATOM 26 F LIG 1 3.003 -3.814 2.549 0.00 0.00 -0.202 F ATOM 27 C LIG 1 1.155 -3.670 1.097 0.00 0.00 +0.043 A ATOM 28 C LIG 1 0.483 -2.981 0.095 0.00 0.00 +0.026 A ATOM 29 C LIG 1 1.034 -1.796 -0.387 0.00 0.00 +0.045 A ATOM 30 N LIG 1 2.208 -1.305 0.076 0.00 0.00 -0.234 NA BRANCH 24 31 ATOM 31 N LIG 1 4.108 -1.507 1.545 0.00 0.00 -0.281 N ATOM 32 H LIG 1 4.279 -1.820 2.494 0.00 0.00 +0.155 HD BRANCH 31 38 ATOM 33 C LIG 1 6.219 2.192 -1.014 0.00 0.00 +0.065 C ATOM 34 C LIG 1 5.802 1.157 -0.045 0.00 0.00 +0.035 A ATOM 35 N LIG 1 6.390 1.004 1.176 0.00 0.00 -0.280 N ATOM 36 H LIG 1 7.162 1.532 1.569 0.00 0.00 +0.189 HD ATOM 37 N LIG 1 5.845 0.028 1.920 0.00 0.00 -0.158 NA ATOM 38 C LIG 1 4.880 -0.479 1.146 0.00 0.00 +0.146 A ATOM 39 C LIG 1 4.825 0.189 -0.098 0.00 0.00 +0.068 A ENDBRANCH 31 38 ENDBRANCH 24 31 ENDBRANCH 23 29 ENDBRANCH 1 23 TORSDOF 6