REMARK Name = BDB017354 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.200 0.061 0.127 0.00 0.00 +0.034 A ATOM 2 C LIG 1 1.352 -0.981 -0.261 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -0.016 -0.937 0.032 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.563 0.138 0.741 0.00 0.00 +0.031 A ATOM 5 C LIG 1 0.282 1.197 1.087 0.00 0.00 +0.025 A ATOM 6 C LIG 1 1.652 1.154 0.797 0.00 0.00 +0.025 A ENDROOT BRANCH 1 9 ATOM 7 O LIG 1 4.507 1.850 0.776 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 4.579 0.822 0.120 0.00 0.00 +0.249 C ATOM 9 N LIG 1 3.566 -0.057 -0.205 0.00 0.00 -0.281 N ATOM 10 H LIG 1 3.826 -0.904 -0.694 0.00 0.00 +0.155 HD BRANCH 8 11 ATOM 11 C LIG 1 5.914 0.431 -0.396 0.00 0.00 +0.049 A ATOM 12 C LIG 1 7.027 0.368 0.463 0.00 0.00 +0.070 A ATOM 13 C LIG 1 8.279 0.038 -0.089 0.00 0.00 +0.051 A ATOM 14 C LIG 1 8.401 -0.227 -1.450 0.00 0.00 +0.124 A ATOM 15 F LIG 1 9.601 -0.543 -1.953 0.00 0.00 -0.205 F ATOM 16 C LIG 1 7.301 -0.165 -2.295 0.00 0.00 +0.039 A ATOM 17 C LIG 1 6.053 0.169 -1.771 0.00 0.00 +0.016 A BRANCH 12 18 ATOM 18 C LIG 1 6.909 0.641 1.942 0.00 0.00 +0.418 C ATOM 19 F LIG 1 6.863 1.963 2.248 0.00 0.00 -0.166 F ATOM 20 F LIG 1 7.980 0.150 2.637 0.00 0.00 -0.166 F ATOM 21 F LIG 1 5.825 0.051 2.515 0.00 0.00 -0.166 F ENDBRANCH 12 18 ENDBRANCH 8 11 ENDBRANCH 1 9 BRANCH 4 22 ATOM 22 N LIG 1 -1.953 0.239 0.991 0.00 0.00 -0.314 N ATOM 23 H LIG 1 -2.135 0.955 1.695 0.00 0.00 +0.152 HD BRANCH 22 24 ATOM 24 C LIG 1 -2.853 -0.842 1.198 0.00 0.00 +0.044 A ATOM 25 C LIG 1 -4.158 -0.846 0.658 0.00 0.00 +0.042 A ATOM 26 C LIG 1 -4.960 -1.942 1.015 0.00 0.00 +0.143 A ATOM 27 N LIG 1 -6.242 -2.066 0.500 0.00 0.00 -0.307 N ATOM 28 H LIG 1 -6.775 -2.872 0.790 0.00 0.00 +0.170 HD ATOM 29 C LIG 1 -6.809 -1.197 -0.375 0.00 0.00 +0.255 A ATOM 30 C LIG 1 -5.979 -0.031 -0.782 0.00 0.00 +0.035 A ATOM 31 C LIG 1 -6.619 0.880 -1.796 0.00 0.00 +0.122 C ATOM 32 N LIG 1 -5.676 1.796 -2.456 0.00 0.00 -0.312 NA ATOM 33 H LIG 1 -5.099 1.251 -3.098 0.00 0.00 +0.122 HD ATOM 34 C LIG 1 -4.816 2.427 -1.456 0.00 0.00 +0.086 C ATOM 35 C LIG 1 -3.972 1.399 -0.684 0.00 0.00 +0.051 C ATOM 36 O LIG 1 -7.946 -1.364 -0.804 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -4.598 -2.945 1.846 0.00 0.00 -0.237 NA ATOM 38 C LIG 1 -3.364 -2.880 2.369 0.00 0.00 +0.115 A ATOM 39 C LIG 1 -4.741 0.162 -0.275 0.00 0.00 -0.024 A ATOM 40 C LIG 1 -2.475 -1.863 2.087 0.00 0.00 +0.043 A ENDBRANCH 22 24 ENDBRANCH 4 22 TORSDOF 5