REMARK Name = BDB031501 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.044 0.894 -1.397 0.00 0.00 -0.008 A ATOM 2 C LIG 1 2.187 1.726 -0.655 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.960 1.218 -0.250 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.064 1.863 0.565 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.081 0.948 0.749 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.856 -0.315 0.023 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.016 2.998 0.997 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.528 -0.068 -0.540 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.362 -0.900 -1.253 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.001 -2.156 -1.540 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.606 -0.429 -1.681 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.819 -0.565 -1.153 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.059 -1.865 -1.636 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.909 -2.095 -2.723 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.512 -1.022 -3.369 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.560 -1.302 -4.703 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.254 0.278 -2.951 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.402 0.503 -1.865 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.423 1.355 -1.878 0.00 0.00 +0.116 C ATOM 20 C LIG 1 4.643 2.873 -1.906 0.00 0.00 +0.052 C BRANCH 19 25 ATOM 21 C LIG 1 7.135 -0.205 2.086 0.00 0.00 +0.172 C ATOM 22 N LIG 1 6.594 -0.007 0.763 0.00 0.00 -0.274 N ATOM 23 N LIG 1 7.108 -0.693 -0.270 0.00 0.00 -0.180 NA ATOM 24 C LIG 1 6.388 -0.276 -1.313 0.00 0.00 +0.141 A ATOM 25 C LIG 1 5.399 0.676 -0.960 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.578 0.829 0.406 0.00 0.00 +0.114 A ENDBRANCH 19 25 BRANCH 19 27 ATOM 27 O LIG 1 4.590 0.912 -3.232 0.00 0.00 -0.379 OA ATOM 28 H LIG 1 3.779 1.152 -3.710 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 1 19 BRANCH 6 29 ATOM 29 O LIG 1 -0.675 -1.375 0.967 0.00 0.00 -0.344 OA BRANCH 29 30 ATOM 30 C LIG 1 -1.801 -2.078 1.535 0.00 0.00 +0.126 C ATOM 31 C LIG 1 -1.739 -2.276 3.072 0.00 0.00 +0.063 C ATOM 32 C LIG 1 -2.281 -3.702 2.864 0.00 0.00 +0.119 C ATOM 33 C LIG 1 -1.739 -3.623 1.424 0.00 0.00 +0.063 C BRANCH 32 34 ATOM 34 O LIG 1 -1.732 -4.730 3.705 0.00 0.00 -0.392 OA ATOM 35 H LIG 1 -0.766 -4.653 3.623 0.00 0.00 +0.210 HD ENDBRANCH 32 34 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 36 ATOM 36 C LIG 1 -2.141 1.188 1.715 0.00 0.00 +0.166 C BRANCH 36 37 ATOM 37 C LIG 1 -3.493 1.461 1.103 0.00 0.00 +0.059 A ATOM 38 N LIG 1 -4.365 0.424 1.025 0.00 0.00 -0.257 NA ATOM 39 C LIG 1 -5.564 0.659 0.435 0.00 0.00 +0.130 A ATOM 40 C LIG 1 -5.942 1.888 -0.081 0.00 0.00 +0.070 A ATOM 41 C LIG 1 -5.038 2.944 0.014 0.00 0.00 +0.022 A ATOM 42 C LIG 1 -3.796 2.731 0.611 0.00 0.00 +0.026 A BRANCH 40 43 ATOM 43 C LIG 1 -7.222 2.057 -0.690 0.00 0.00 +0.101 C ATOM 44 N LIG 1 -8.261 2.197 -1.186 0.00 0.00 -0.191 NA ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 10