REMARK Name = BDB008677 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.964 -2.199 1.274 0.00 0.00 +0.162 A ATOM 2 N LIG 1 -0.988 -1.586 0.496 0.00 0.00 -0.314 N ATOM 3 C LIG 1 0.243 -1.851 1.065 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.050 -2.700 2.115 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.866 -3.258 2.918 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 2.115 -2.911 2.588 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.496 -2.082 1.588 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.565 -1.506 0.802 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.389 -2.905 2.236 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -5.702 0.216 -0.626 0.00 0.00 +0.065 C ATOM 11 C LIG 1 -5.216 -0.941 0.195 0.00 0.00 +0.039 A ATOM 12 N LIG 1 -3.877 -1.072 0.350 0.00 0.00 -0.249 NA ATOM 13 C LIG 1 -3.421 -2.108 1.092 0.00 0.00 +0.107 A ATOM 14 C LIG 1 -4.272 -3.024 1.701 0.00 0.00 +0.031 A ATOM 15 C LIG 1 -5.644 -2.879 1.530 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -6.127 -1.823 0.766 0.00 0.00 +0.023 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 3.207 -3.509 3.436 0.00 0.00 +0.375 C ATOM 18 O LIG 1 3.072 -4.286 4.368 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 4.450 -3.103 3.081 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 5.034 -3.571 3.711 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 1.943 -0.625 -0.207 0.00 0.00 -0.324 N ATOM 22 H LIG 1 1.268 0.120 -0.337 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 3.329 -0.137 -0.205 0.00 0.00 +0.072 C ATOM 24 C LIG 1 3.475 0.994 0.815 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 3.687 0.301 -1.633 0.00 0.00 +0.009 C ATOM 26 C LIG 1 3.062 1.574 -2.274 0.00 0.00 +0.005 C ATOM 27 C LIG 1 4.383 1.737 -3.055 0.00 0.00 +0.001 C ATOM 28 C LIG 1 5.072 0.948 -1.923 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 29 ATOM 29 C LIG 1 -1.195 -0.931 -0.793 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 -1.161 0.582 -0.741 0.00 0.00 -0.028 A ATOM 31 C LIG 1 -1.557 1.321 0.383 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -1.514 2.718 0.372 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -1.081 3.413 -0.765 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -0.717 2.679 -1.901 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -0.760 1.283 -1.890 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 -1.057 4.921 -0.785 0.00 0.00 +0.417 C ATOM 37 F LIG 1 -0.865 5.471 0.446 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -0.068 5.426 -1.575 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -2.219 5.452 -1.256 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 9