REMARK Name = BDB030535 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.123 -1.343 -0.265 0.00 0.00 +0.163 A ATOM 2 C LIG 1 0.116 -1.317 -0.903 0.00 0.00 +0.203 A ATOM 3 F LIG 1 0.239 -1.240 -2.239 0.00 0.00 -0.198 F ATOM 4 C LIG 1 1.272 -1.436 -0.131 0.00 0.00 +0.159 A ATOM 5 N LIG 1 1.214 -1.554 1.205 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -0.010 -1.568 1.744 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -1.172 -1.478 1.081 0.00 0.00 -0.218 NA ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 2.525 -1.367 -0.780 0.00 0.00 -0.326 N ATOM 9 H LIG 1 2.482 -1.944 -1.619 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 3.706 -1.645 0.033 0.00 0.00 +0.106 C BRANCH 10 11 ATOM 11 C LIG 1 4.172 -0.406 0.815 0.00 0.00 +0.008 C ATOM 12 C LIG 1 4.515 0.768 -0.117 0.00 0.00 +0.020 C ATOM 13 C LIG 1 5.123 1.937 0.661 0.00 0.00 +0.085 C ATOM 14 N LIG 1 6.295 1.570 1.465 0.00 0.00 -0.294 NA ATOM 15 C LIG 1 5.958 0.475 2.386 0.00 0.00 +0.085 C ATOM 16 C LIG 1 5.387 -0.761 1.686 0.00 0.00 +0.020 C BRANCH 14 17 ATOM 17 C LIG 1 7.506 1.268 0.678 0.00 0.00 +0.180 C BRANCH 17 18 ATOM 18 C LIG 1 8.058 2.518 -0.011 0.00 0.00 +0.225 C ATOM 19 O LIG 1 8.727 3.382 0.549 0.00 0.00 -0.275 OA ATOM 20 N LIG 1 7.774 2.627 -1.347 0.00 0.00 -0.328 N ATOM 21 H LIG 1 6.973 2.149 -1.736 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 8.032 3.512 -1.766 0.00 0.00 +0.145 HD ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 4 8 BRANCH 1 23 ATOM 23 N LIG 1 -2.349 -1.195 -0.960 0.00 0.00 -0.305 N BRANCH 23 24 ATOM 24 C LIG 1 -2.396 -0.994 -2.420 0.00 0.00 +0.075 C ATOM 25 C LIG 1 -3.409 -0.086 -3.067 0.00 0.00 +0.024 C ATOM 26 C LIG 1 -1.967 0.310 -3.042 0.00 0.00 +0.024 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -3.499 -1.887 -0.352 0.00 0.00 +0.142 C BRANCH 27 30 ATOM 28 C LIG 1 -6.287 -2.186 -1.511 0.00 0.00 +0.044 C ATOM 29 C LIG 1 -5.931 -1.075 -0.560 0.00 0.00 -0.045 A ATOM 30 C LIG 1 -4.634 -0.927 -0.032 0.00 0.00 -0.027 A ATOM 31 C LIG 1 -4.380 0.136 0.857 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -5.375 1.057 1.220 0.00 0.00 -0.039 A ATOM 33 C LIG 1 -5.027 2.176 2.165 0.00 0.00 +0.044 C ATOM 34 C LIG 1 -6.666 0.922 0.676 0.00 0.00 +0.058 A ATOM 35 C LIG 1 -6.925 -0.146 -0.205 0.00 0.00 +0.016 A BRANCH 34 36 ATOM 36 C LIG 1 -7.778 1.889 1.023 0.00 0.00 +0.418 C ATOM 37 F LIG 1 -7.460 3.186 0.750 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -8.112 1.855 2.344 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -8.940 1.649 0.347 0.00 0.00 -0.166 F ENDBRANCH 34 36 ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 1 23 TORSDOF 10