REMARK Name = BDB043004 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.309 -0.071 -0.296 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -2.132 -0.771 -1.490 0.00 0.00 -0.220 NA ATOM 3 C LIG 1 -3.212 -1.105 -2.126 0.00 0.00 +0.217 A ATOM 4 N LIG 1 -4.513 -0.848 -1.760 0.00 0.00 -0.254 N ATOM 5 H LIG 1 -5.239 -1.446 -2.132 0.00 0.00 +0.191 HD ATOM 6 N LIG 1 -4.686 -0.398 -0.484 0.00 0.00 -0.117 N ATOM 7 C LIG 1 -3.571 0.101 0.173 0.00 0.00 +0.193 A ENDROOT BRANCH 1 12 ATOM 8 N LIG 1 2.868 -0.396 1.078 0.00 0.00 -0.298 NA ATOM 9 C LIG 1 1.680 -0.421 1.976 0.00 0.00 +0.094 C ATOM 10 C LIG 1 1.055 0.676 1.071 0.00 0.00 +0.013 C ATOM 11 C LIG 1 0.174 0.152 -0.063 0.00 0.00 +0.116 C ATOM 12 N LIG 1 -1.200 0.430 0.381 0.00 0.00 -0.313 N ATOM 13 C LIG 1 -1.202 1.153 1.648 0.00 0.00 +0.107 C ATOM 14 C LIG 1 0.208 1.726 1.769 0.00 0.00 +0.030 C ATOM 15 C LIG 1 2.528 1.012 0.734 0.00 0.00 +0.094 C BRANCH 8 16 ATOM 16 C LIG 1 4.138 -0.497 1.829 0.00 0.00 +0.059 C BRANCH 16 17 ATOM 17 C LIG 1 4.276 -1.901 2.510 0.00 0.00 -0.000 C ATOM 18 C LIG 1 4.057 -3.114 1.600 0.00 0.00 +0.009 C ATOM 19 C LIG 1 5.599 -2.057 3.270 0.00 0.00 +0.009 C ENDBRANCH 16 17 BRANCH 16 20 ATOM 20 C LIG 1 5.340 -0.065 0.944 0.00 0.00 +0.020 C BRANCH 20 21 ATOM 21 C LIG 1 5.512 -0.801 -0.390 0.00 0.00 +0.017 C BRANCH 21 22 ATOM 22 C LIG 1 6.556 -0.137 -1.297 0.00 0.00 +0.081 C BRANCH 22 23 ATOM 23 N LIG 1 7.892 -0.209 -0.701 0.00 0.00 -0.316 NA ATOM 24 H LIG 1 8.144 -1.189 -0.574 0.00 0.00 +0.122 HD BRANCH 23 25 ATOM 25 C LIG 1 8.886 0.431 -1.570 0.00 0.00 +0.083 C BRANCH 25 26 ATOM 26 C LIG 1 10.274 0.306 -0.939 0.00 0.00 +0.043 C BRANCH 26 27 ATOM 27 C LIG 1 11.334 1.042 -1.753 0.00 0.00 +0.160 C BRANCH 27 29 ATOM 28 C LIG 1 12.421 1.099 -3.843 0.00 0.00 +0.193 C ATOM 29 O LIG 1 11.430 0.456 -3.051 0.00 0.00 -0.383 OA ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 8 16 ENDBRANCH 1 12 BRANCH 6 30 ATOM 30 O LIG 1 -5.927 0.158 -0.182 0.00 0.00 -0.357 OA BRANCH 30 31 ATOM 31 C LIG 1 -6.680 -0.625 0.671 0.00 0.00 +0.171 A ATOM 32 C LIG 1 -7.857 -0.050 1.174 0.00 0.00 +0.084 A ATOM 33 C LIG 1 -8.683 -0.742 2.063 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -8.340 -2.037 2.423 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -9.129 -2.720 3.263 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -7.191 -2.640 1.922 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -6.357 -1.937 1.048 0.00 0.00 +0.052 A BRANCH 32 38 ATOM 38 C LIG 1 -8.231 1.327 0.814 0.00 0.00 +0.250 C ATOM 39 N LIG 1 -8.963 1.540 -0.356 0.00 0.00 -0.298 N ATOM 40 O LIG 1 -7.890 2.217 1.589 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -9.256 2.926 -0.722 0.00 0.00 +0.104 C ATOM 42 C LIG 1 -8.057 3.645 -1.328 0.00 0.00 +0.024 C ENDBRANCH 39 41 BRANCH 39 43 ATOM 43 C LIG 1 -9.425 0.481 -1.262 0.00 0.00 +0.108 C BRANCH 43 44 ATOM 44 C LIG 1 -8.611 0.397 -2.552 0.00 0.00 +0.016 C ATOM 45 C LIG 1 -9.007 -0.813 -3.381 0.00 0.00 +0.005 C ENDBRANCH 43 44 ENDBRANCH 39 43 ENDBRANCH 32 38 ENDBRANCH 30 31 ENDBRANCH 6 30 TORSDOF 17