REMARK Name = BDB030948 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.156 -2.188 0.879 0.00 0.00 +0.216 A ATOM 2 N LIG 1 -0.965 -2.120 0.282 0.00 0.00 -0.214 NA ATOM 3 C LIG 1 -0.024 -3.024 0.636 0.00 0.00 +0.090 A ATOM 4 C LIG 1 -0.230 -3.982 1.601 0.00 0.00 +0.099 A ATOM 5 C LIG 1 -1.488 -3.963 2.160 0.00 0.00 +0.129 A ATOM 6 N LIG 1 -2.453 -3.085 1.823 0.00 0.00 -0.222 NA ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.230 -2.867 -0.083 0.00 0.00 +0.026 A ATOM 8 C LIG 1 2.051 -1.702 -0.205 0.00 0.00 +0.010 A ATOM 9 C LIG 1 3.131 -2.036 -1.023 0.00 0.00 +0.063 A ATOM 10 C LIG 1 4.143 -1.116 -1.342 0.00 0.00 +0.063 A ATOM 11 C LIG 1 4.065 0.192 -0.818 0.00 0.00 +0.052 A ATOM 12 C LIG 1 2.985 0.537 -0.004 0.00 0.00 +0.025 A ATOM 13 BR LIG 1 5.578 -1.661 -2.465 0.00 0.00 -0.046 Br ATOM 14 N LIG 1 2.957 -3.349 -1.400 0.00 0.00 -0.359 N ATOM 15 H LIG 1 3.586 -3.852 -2.013 0.00 0.00 +0.165 HD ATOM 16 C LIG 1 1.981 -0.392 0.307 0.00 0.00 +0.012 A ATOM 17 C LIG 1 1.806 -3.855 -0.856 0.00 0.00 +0.093 A BRANCH 11 18 ATOM 18 N LIG 1 5.089 1.105 -1.146 0.00 0.00 -0.250 N ATOM 19 H LIG 1 5.827 0.768 -1.751 0.00 0.00 +0.158 HD ATOM 20 C LIG 1 5.243 2.405 -0.761 0.00 0.00 +0.404 C ATOM 21 O LIG 1 4.519 3.068 -0.035 0.00 0.00 -0.226 OA BRANCH 20 22 ATOM 22 O LIG 1 6.383 2.878 -1.334 0.00 0.00 -0.453 OA ATOM 23 C LIG 1 6.673 4.240 -1.018 0.00 0.00 +0.282 C ENDBRANCH 20 22 ENDBRANCH 11 18 ENDBRANCH 3 7 BRANCH 4 24 ATOM 24 C LIG 1 0.786 -4.968 2.040 0.00 0.00 +0.421 C ATOM 25 F LIG 1 0.428 -5.615 3.189 0.00 0.00 -0.166 F ATOM 26 F LIG 1 0.998 -5.959 1.130 0.00 0.00 -0.166 F ATOM 27 F LIG 1 2.005 -4.426 2.309 0.00 0.00 -0.166 F ENDBRANCH 4 24 BRANCH 1 28 ATOM 28 N LIG 1 -3.171 -1.302 0.553 0.00 0.00 -0.309 N ATOM 29 H LIG 1 -3.820 -1.342 1.332 0.00 0.00 +0.149 HD BRANCH 28 31 ATOM 30 C LIG 1 -3.889 1.065 0.367 0.00 0.00 +0.074 C ATOM 31 C LIG 1 -2.736 0.037 0.148 0.00 0.00 +0.090 C ATOM 32 C LIG 1 -2.477 0.095 -1.367 0.00 0.00 +0.024 C ATOM 33 C LIG 1 -3.760 0.623 -2.012 0.00 0.00 +0.003 C ATOM 34 C LIG 1 -4.755 0.823 -0.874 0.00 0.00 +0.020 C BRANCH 30 35 ATOM 35 N LIG 1 -3.370 2.446 0.418 0.00 0.00 -0.312 NA ATOM 36 H LIG 1 -2.578 2.487 1.060 0.00 0.00 +0.122 HD BRANCH 35 38 ATOM 37 C LIG 1 -3.765 4.795 0.948 0.00 0.00 +0.020 C ATOM 38 C LIG 1 -4.382 3.407 0.861 0.00 0.00 +0.078 C ENDBRANCH 35 38 ENDBRANCH 30 35 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 8