REMARK Name = BDB041004 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.821 0.442 1.857 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.655 -0.067 0.850 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.749 0.438 -0.438 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.554 -0.500 -1.136 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -2.875 -1.532 -0.347 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -3.040 -0.504 -2.540 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -1.091 1.735 -0.772 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.183 1.923 0.075 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -2.593 -1.097 0.909 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -0.074 1.606 1.568 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.514 2.232 2.455 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.891 1.878 -2.271 0.00 0.00 -0.037 A ATOM 13 C LIG 1 -0.101 0.995 -3.030 0.00 0.00 +0.007 A ATOM 14 C LIG 1 0.073 1.185 -4.403 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -0.537 2.262 -5.029 0.00 0.00 +0.123 A ATOM 16 F LIG 1 -0.372 2.441 -6.346 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -1.318 3.154 -4.309 0.00 0.00 +0.038 A ATOM 18 C LIG 1 -1.493 2.966 -2.936 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -3.393 -1.568 1.987 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -3.680 -0.747 3.086 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -4.502 -1.218 4.114 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -5.055 -2.495 4.039 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -4.802 -3.302 2.930 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -3.983 -2.837 1.899 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 1.311 1.048 -0.292 0.00 0.00 -0.299 N ATOM 26 H LIG 1 1.193 0.064 -0.087 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.592 1.547 -0.384 0.00 0.00 +0.245 C ATOM 28 O LIG 1 2.859 2.742 -0.355 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 3.688 0.542 -0.494 0.00 0.00 +0.038 A ATOM 30 C LIG 1 4.956 0.908 -0.016 0.00 0.00 +0.030 A ATOM 31 C LIG 1 6.000 -0.028 -0.106 0.00 0.00 +0.040 A ATOM 32 C LIG 1 5.810 -1.295 -0.663 0.00 0.00 +0.078 A ATOM 33 N LIG 1 6.929 -2.111 -0.682 0.00 0.00 -0.247 NA ATOM 34 C LIG 1 7.946 -1.469 -0.153 0.00 0.00 +0.157 A ATOM 35 C LIG 1 4.533 -1.637 -1.152 0.00 0.00 +0.029 A ATOM 36 S LIG 1 7.641 0.122 0.398 0.00 0.00 -0.075 S ATOM 37 C LIG 1 3.482 -0.715 -1.069 0.00 0.00 +0.015 A ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 39 ATOM 38 C LIG 1 0.885 -0.883 3.069 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -0.494 -0.231 3.117 0.00 0.00 +0.112 C ENDBRANCH 1 39 TORSDOF 5