REMARK Name = BDB026545 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.496 0.867 1.323 0.00 0.00 +0.076 C ATOM 2 C LIG 1 -1.940 0.812 1.916 0.00 0.00 +0.037 C ATOM 3 C LIG 1 -2.772 -0.396 1.431 0.00 0.00 +0.055 C ATOM 4 C LIG 1 -4.153 -0.384 2.096 0.00 0.00 +0.024 C ATOM 5 N LIG 1 -2.803 -0.525 -0.041 0.00 0.00 -0.295 NA ATOM 6 C LIG 1 -1.442 -0.533 -0.591 0.00 0.00 +0.086 C ATOM 7 C LIG 1 -0.629 0.703 -0.207 0.00 0.00 +0.034 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 0.074 2.261 1.627 0.00 0.00 +0.311 C ATOM 9 O LIG 1 -0.533 3.134 2.233 0.00 0.00 -0.250 OA BRANCH 8 10 ATOM 10 O LIG 1 1.323 2.483 1.171 0.00 0.00 -0.480 OA ATOM 11 H LIG 1 1.768 1.672 0.826 0.00 0.00 +0.295 HD ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 1 12 ATOM 12 C LIG 1 0.374 -0.211 2.039 0.00 0.00 +0.073 C BRANCH 12 15 ATOM 13 C LIG 1 3.553 -0.232 0.114 0.00 0.00 +0.124 A ATOM 14 N LIG 1 2.433 0.190 0.759 0.00 0.00 -0.237 NA ATOM 15 C LIG 1 1.583 -0.730 1.290 0.00 0.00 +0.044 A ATOM 16 C LIG 1 1.814 -2.094 1.194 0.00 0.00 +0.023 A ATOM 17 C LIG 1 2.941 -2.524 0.512 0.00 0.00 +0.005 A ATOM 18 C LIG 1 3.812 -1.586 -0.038 0.00 0.00 +0.044 A BRANCH 13 19 ATOM 19 N LIG 1 4.362 0.789 -0.370 0.00 0.00 -0.283 N ATOM 20 H LIG 1 3.921 1.684 -0.188 0.00 0.00 +0.155 HD BRANCH 19 26 ATOM 21 C LIG 1 8.990 0.067 -2.078 0.00 0.00 +0.065 C ATOM 22 C LIG 1 7.657 0.550 -1.661 0.00 0.00 +0.035 A ATOM 23 N LIG 1 7.268 1.851 -1.794 0.00 0.00 -0.280 N ATOM 24 H LIG 1 7.797 2.630 -2.174 0.00 0.00 +0.189 HD ATOM 25 N LIG 1 6.033 2.089 -1.337 0.00 0.00 -0.158 NA ATOM 26 C LIG 1 5.589 0.903 -0.910 0.00 0.00 +0.146 A ATOM 27 C LIG 1 6.584 -0.088 -1.075 0.00 0.00 +0.068 A ENDBRANCH 19 26 ENDBRANCH 13 19 ENDBRANCH 12 15 ENDBRANCH 1 12 BRANCH 5 28 ATOM 28 C LIG 1 -3.668 0.447 -0.741 0.00 0.00 +0.122 C BRANCH 28 29 ATOM 29 C LIG 1 -5.079 -0.055 -0.953 0.00 0.00 +0.003 A ATOM 30 C LIG 1 -6.159 0.829 -0.845 0.00 0.00 +0.146 A ATOM 31 F LIG 1 -5.929 2.108 -0.509 0.00 0.00 -0.204 F ATOM 32 C LIG 1 -7.466 0.395 -1.073 0.00 0.00 +0.076 A ATOM 33 CL LIG 1 -8.789 1.489 -0.931 0.00 0.00 -0.081 Cl ATOM 34 C LIG 1 -7.712 -0.931 -1.428 0.00 0.00 +0.023 A ATOM 35 C LIG 1 -6.645 -1.820 -1.560 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -5.338 -1.383 -1.333 0.00 0.00 +0.008 A ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 8