REMARK Name = BDB031000 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.874 -2.161 1.610 0.00 0.00 +0.216 A ATOM 2 N LIG 1 1.765 -1.776 0.976 0.00 0.00 -0.214 NA ATOM 3 C LIG 1 0.871 -2.730 0.629 0.00 0.00 +0.090 A ATOM 4 C LIG 1 1.045 -4.064 0.918 0.00 0.00 +0.099 A ATOM 5 C LIG 1 2.227 -4.356 1.560 0.00 0.00 +0.129 A ATOM 6 N LIG 1 3.147 -3.434 1.905 0.00 0.00 -0.222 NA ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -0.293 -2.207 -0.067 0.00 0.00 +0.026 A ATOM 8 C LIG 1 -1.212 -1.194 0.355 0.00 0.00 +0.010 A ATOM 9 C LIG 1 -2.147 -1.000 -0.669 0.00 0.00 +0.059 A ATOM 10 C LIG 1 -3.199 -0.051 -0.587 0.00 0.00 +0.057 A ATOM 11 C LIG 1 -3.320 0.632 0.649 0.00 0.00 +0.049 A ATOM 12 C LIG 1 -2.378 0.463 1.670 0.00 0.00 +0.025 A ATOM 13 N LIG 1 -1.801 -1.892 -1.665 0.00 0.00 -0.359 N ATOM 14 H LIG 1 -2.309 -2.036 -2.525 0.00 0.00 +0.165 HD ATOM 15 C LIG 1 -1.318 -0.429 1.530 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -0.672 -2.593 -1.332 0.00 0.00 +0.093 A BRANCH 11 17 ATOM 17 N LIG 1 -4.414 1.497 0.941 0.00 0.00 -0.271 N ATOM 18 C LIG 1 -5.716 1.018 0.789 0.00 0.00 +0.220 C ATOM 19 O LIG 1 -5.982 -0.173 0.599 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 -6.850 1.999 1.026 0.00 0.00 +0.096 C ATOM 21 C LIG 1 -6.499 3.456 0.793 0.00 0.00 +0.011 C ATOM 22 C LIG 1 -5.211 3.787 1.520 0.00 0.00 +0.020 C ATOM 23 C LIG 1 -4.094 2.927 0.957 0.00 0.00 +0.114 C ENDBRANCH 11 17 BRANCH 10 24 ATOM 24 P LIG 1 -4.212 0.317 -1.992 0.00 0.00 +0.114 P ATOM 25 O LIG 1 -5.082 1.553 -1.935 0.00 0.00 -0.317 OA ATOM 26 C LIG 1 -3.155 0.529 -3.447 0.00 0.00 +0.086 C ATOM 27 C LIG 1 -5.202 -1.112 -2.450 0.00 0.00 +0.086 C ENDBRANCH 10 24 ENDBRANCH 3 7 BRANCH 4 28 ATOM 28 C LIG 1 0.074 -5.133 0.583 0.00 0.00 +0.421 C ATOM 29 F LIG 1 -1.211 -4.842 0.920 0.00 0.00 -0.166 F ATOM 30 F LIG 1 0.349 -6.311 1.218 0.00 0.00 -0.166 F ATOM 31 F LIG 1 0.063 -5.443 -0.743 0.00 0.00 -0.166 F ENDBRANCH 4 28 BRANCH 1 32 ATOM 32 N LIG 1 3.827 -1.236 1.992 0.00 0.00 -0.309 N ATOM 33 H LIG 1 4.683 -1.748 2.175 0.00 0.00 +0.149 HD BRANCH 32 39 ATOM 34 C LIG 1 6.338 2.803 -0.383 0.00 0.00 +0.027 C ATOM 35 C LIG 1 6.313 1.274 -0.194 0.00 0.00 +0.014 C ATOM 36 N LIG 1 5.146 0.742 -0.928 0.00 0.00 -0.309 NA ATOM 37 H LIG 1 4.441 1.472 -1.039 0.00 0.00 +0.123 HD ATOM 38 C LIG 1 4.520 -0.397 -0.245 0.00 0.00 +0.103 C ATOM 39 C LIG 1 3.958 -0.042 1.159 0.00 0.00 +0.087 C ATOM 40 C LIG 1 4.877 0.958 1.889 0.00 0.00 +0.025 C ATOM 41 C LIG 1 6.293 0.925 1.317 0.00 0.00 +0.023 C ATOM 42 C LIG 1 7.583 0.688 -0.833 0.00 0.00 +0.027 C ENDBRANCH 32 39 ENDBRANCH 1 32 TORSDOF 6