REMARK Name = BDB021051 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.024 5.445 2.176 0.00 0.00 +0.129 C ATOM 2 N LIG 1 -1.248 4.620 1.014 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.875 4.977 0.147 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -2.438 3.953 0.878 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -2.564 3.220 -0.290 0.00 0.00 -0.278 N ATOM 6 C LIG 1 -1.426 2.663 -1.020 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -1.449 1.172 -0.927 0.00 0.00 +0.064 A ATOM 8 N LIG 1 -2.533 0.454 -0.454 0.00 0.00 -0.328 N ATOM 9 C LIG 1 -2.218 -0.886 -0.502 0.00 0.00 +0.114 A ATOM 10 N LIG 1 -0.994 -1.040 -0.976 0.00 0.00 -0.232 NA ATOM 11 C LIG 1 -3.737 1.105 0.038 0.00 0.00 +0.142 C ATOM 12 C LIG 1 -0.513 0.213 -1.245 0.00 0.00 +0.094 A ATOM 13 C LIG 1 -3.829 2.524 -0.515 0.00 0.00 +0.131 C ATOM 14 O LIG 1 -3.326 4.005 1.724 0.00 0.00 -0.253 OA ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 0.816 0.454 -1.774 0.00 0.00 +0.011 A ATOM 16 C LIG 1 1.981 0.055 -1.061 0.00 0.00 +0.011 A ATOM 17 C LIG 1 3.249 0.315 -1.616 0.00 0.00 +0.072 A ATOM 18 N LIG 1 4.396 -0.018 -1.001 0.00 0.00 -0.245 NA ATOM 19 C LIG 1 4.357 -0.637 0.212 0.00 0.00 +0.092 A ATOM 20 C LIG 1 3.159 -0.949 0.841 0.00 0.00 +0.078 A ATOM 21 C LIG 1 3.329 0.948 -2.848 0.00 0.00 +0.028 A ATOM 22 C LIG 1 2.191 1.331 -3.557 0.00 0.00 +0.003 A ATOM 23 C LIG 1 1.971 -0.593 0.194 0.00 0.00 +0.031 A ATOM 24 C LIG 1 0.935 1.083 -3.021 0.00 0.00 +0.011 A BRANCH 19 25 ATOM 25 C LIG 1 5.675 -0.928 0.764 0.00 0.00 +0.039 A ATOM 26 C LIG 1 6.795 -1.169 -0.011 0.00 0.00 +0.118 A ATOM 27 N LIG 1 7.829 -1.374 0.851 0.00 0.00 -0.274 N ATOM 28 C LIG 1 9.200 -1.667 0.511 0.00 0.00 +0.172 C ATOM 29 N LIG 1 7.474 -1.274 2.143 0.00 0.00 -0.179 NA ATOM 30 C LIG 1 6.168 -0.997 2.089 0.00 0.00 +0.144 A ENDBRANCH 19 25 BRANCH 20 31 ATOM 31 C LIG 1 3.079 -1.629 2.094 0.00 0.00 +0.101 C ATOM 32 N LIG 1 2.996 -2.163 3.122 0.00 0.00 -0.191 NA ENDBRANCH 20 31 ENDBRANCH 12 15 BRANCH 9 33 ATOM 33 C LIG 1 -3.091 -2.049 -0.110 0.00 0.00 +0.056 C ATOM 34 C LIG 1 -3.525 -2.031 1.365 0.00 0.00 +0.017 C ATOM 35 C LIG 1 -4.791 -2.849 1.636 0.00 0.00 +0.076 C ATOM 36 C LIG 1 -4.935 -4.008 0.667 0.00 0.00 +0.249 C ATOM 37 F LIG 1 -3.866 -4.833 0.811 0.00 0.00 -0.206 F ATOM 38 F LIG 1 -6.030 -4.741 0.983 0.00 0.00 -0.206 F ATOM 39 C LIG 1 -5.029 -3.558 -0.784 0.00 0.00 +0.076 C ATOM 40 C LIG 1 -4.264 -2.261 -1.073 0.00 0.00 +0.017 C ENDBRANCH 9 33 TORSDOF 4