REMARK Name = BDB005432 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.514 1.081 0.710 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.812 -0.018 0.185 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.426 0.457 -0.120 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.696 0.022 -0.744 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.443 1.317 -0.710 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.692 2.382 -0.147 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.964 3.567 -0.057 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.435 1.773 0.220 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.739 2.160 0.766 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.762 1.458 -1.229 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.680 2.372 -0.684 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -4.376 3.055 0.431 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.966 2.503 -1.215 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -7.093 3.610 -0.527 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.364 1.718 -2.294 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.478 0.789 -2.832 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.191 0.656 -2.299 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.424 -1.073 0.016 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.748 -2.279 -0.628 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.428 -3.292 0.054 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.794 -3.108 1.385 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.629 -4.358 2.221 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.490 -1.918 2.040 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.810 -0.905 1.360 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 28 ATOM 25 C LIG 1 5.436 1.111 2.118 0.00 0.00 +0.321 A ATOM 26 N LIG 1 5.271 0.829 0.817 0.00 0.00 -0.159 NA ATOM 27 C LIG 1 3.998 0.837 0.369 0.00 0.00 +0.231 A ATOM 28 C LIG 1 2.895 1.073 1.172 0.00 0.00 +0.097 A ATOM 29 C LIG 1 3.200 1.374 2.482 0.00 0.00 +0.133 A ATOM 30 N LIG 1 4.452 1.381 2.985 0.00 0.00 -0.202 NA BRANCH 25 32 ATOM 31 C LIG 1 7.728 0.945 1.701 0.00 0.00 +0.280 C ATOM 32 O LIG 1 6.699 1.115 2.666 0.00 0.00 -0.466 OA ENDBRANCH 25 32 BRANCH 27 33 ATOM 33 O LIG 1 3.767 0.558 -0.968 0.00 0.00 -0.479 OA ATOM 34 C LIG 1 4.954 0.541 -1.756 0.00 0.00 +0.279 C ENDBRANCH 27 33 ENDBRANCH 1 28 BRANCH 2 35 ATOM 35 C LIG 1 1.327 -1.376 0.037 0.00 0.00 +0.083 C ATOM 36 C LIG 1 0.799 -2.316 1.119 0.00 0.00 +0.030 C ATOM 37 C LIG 1 1.125 -1.942 -1.367 0.00 0.00 +0.030 C ENDBRANCH 2 35 TORSDOF 6