REMARK Name = BDB006122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.962 -0.657 -0.615 0.00 0.00 +0.146 C ATOM 2 N LIG 1 -3.523 -1.319 0.602 0.00 0.00 -0.254 N ATOM 3 C LIG 1 -2.536 -1.911 1.422 0.00 0.00 +0.272 C ATOM 4 O LIG 1 -2.666 -2.590 2.427 0.00 0.00 -0.268 OA ATOM 5 C LIG 1 -1.290 -1.587 0.761 0.00 0.00 +0.153 A ATOM 6 N LIG 1 -0.011 -1.827 1.010 0.00 0.00 -0.166 NA ATOM 7 N LIG 1 0.622 -1.261 -0.049 0.00 0.00 -0.262 N ATOM 8 C LIG 1 -0.252 -0.697 -0.980 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -1.500 -0.873 -0.417 0.00 0.00 +0.031 A ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -4.452 0.721 -2.884 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -3.914 1.474 -1.696 0.00 0.00 -0.044 A ATOM 12 C LIG 1 -3.220 0.845 -0.632 0.00 0.00 -0.019 A ATOM 13 C LIG 1 -2.807 1.650 0.458 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -3.051 3.024 0.490 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.727 3.624 -0.560 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.038 5.315 -0.526 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.161 2.860 -1.641 0.00 0.00 +0.023 A ENDBRANCH 1 12 BRANCH 2 18 ATOM 18 C LIG 1 -4.922 -1.407 0.833 0.00 0.00 +0.042 A ATOM 19 C LIG 1 -5.505 -1.217 2.105 0.00 0.00 -0.029 A ATOM 20 C LIG 1 -4.739 -0.804 3.335 0.00 0.00 +0.045 C ATOM 21 C LIG 1 -6.898 -1.373 2.257 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -7.715 -1.663 1.167 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -7.144 -1.806 -0.088 0.00 0.00 +0.043 A ATOM 24 CL LIG 1 -8.139 -2.156 -1.448 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 -5.765 -1.681 -0.257 0.00 0.00 +0.043 A ENDBRANCH 2 18 BRANCH 7 26 ATOM 26 C LIG 1 2.067 -1.319 -0.118 0.00 0.00 +0.126 C ATOM 27 C LIG 1 2.732 0.021 0.193 0.00 0.00 +0.138 C ATOM 28 N LIG 1 4.084 -0.333 0.580 0.00 0.00 -0.265 N ATOM 29 C LIG 1 5.088 0.595 0.670 0.00 0.00 +0.403 C ATOM 30 O LIG 1 4.925 1.784 0.432 0.00 0.00 -0.226 OA ATOM 31 C LIG 1 4.211 -1.752 0.854 0.00 0.00 +0.113 C ATOM 32 C LIG 1 2.776 -2.261 0.871 0.00 0.00 +0.047 C BRANCH 29 33 ATOM 33 O LIG 1 6.261 0.023 1.039 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 7.461 0.821 1.201 0.00 0.00 +0.107 C ATOM 35 C LIG 1 8.543 -0.186 1.623 0.00 0.00 +0.055 C ATOM 36 C LIG 1 7.885 1.467 -0.123 0.00 0.00 +0.055 C ATOM 37 C LIG 1 7.296 1.857 2.318 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 7 26 BRANCH 8 38 ATOM 38 C LIG 1 0.199 -0.081 -2.277 0.00 0.00 +0.032 C ATOM 39 C LIG 1 -0.018 1.430 -2.295 0.00 0.00 +0.014 C ATOM 40 C LIG 1 -0.474 -0.752 -3.474 0.00 0.00 +0.014 C ENDBRANCH 8 38 TORSDOF 6