REMARK Name = BDB008683 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.668 -1.159 -0.116 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.371 -0.845 0.268 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.439 -1.910 -0.063 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.440 -2.834 -0.607 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.089 -4.054 -1.041 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.225 -4.285 -0.872 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.154 -3.453 -0.362 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.794 -2.220 0.046 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.714 -2.362 -0.651 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 2.769 0.358 -2.417 0.00 0.00 +0.044 C ATOM 11 C LIG 1 3.333 0.474 -1.027 0.00 0.00 -0.038 A ATOM 12 C LIG 1 2.823 -0.275 0.046 0.00 0.00 +0.021 A ATOM 13 C LIG 1 3.436 -0.178 1.303 0.00 0.00 +0.021 A ATOM 14 C LIG 1 4.524 0.686 1.509 0.00 0.00 +0.001 A ATOM 15 C LIG 1 5.025 1.462 0.446 0.00 0.00 +0.071 A ATOM 16 N LIG 1 6.055 2.311 0.599 0.00 0.00 -0.255 NA ATOM 17 C LIG 1 6.628 2.402 1.819 0.00 0.00 +0.111 A ATOM 18 C LIG 1 6.213 1.678 2.921 0.00 0.00 +0.020 A ATOM 19 C LIG 1 5.143 0.807 2.761 0.00 0.00 +0.011 A ATOM 20 C LIG 1 4.426 1.331 -0.800 0.00 0.00 +0.032 A ENDBRANCH 1 12 BRANCH 6 21 ATOM 21 C LIG 1 -1.683 -5.643 -1.331 0.00 0.00 +0.375 C ATOM 22 O LIG 1 -2.826 -6.065 -1.290 0.00 0.00 -0.242 OA BRANCH 21 23 ATOM 23 O LIG 1 -0.638 -6.371 -1.819 0.00 0.00 -0.475 OA ATOM 24 H LIG 1 0.195 -5.846 -1.766 0.00 0.00 +0.296 HD ENDBRANCH 21 23 ENDBRANCH 6 21 BRANCH 8 25 ATOM 25 N LIG 1 -2.745 -1.347 0.547 0.00 0.00 -0.324 N ATOM 26 H LIG 1 -2.583 -0.374 0.337 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 -4.155 -1.727 0.456 0.00 0.00 +0.072 C ATOM 28 C LIG 1 -4.693 -1.479 -0.954 0.00 0.00 +0.028 C BRANCH 27 29 ATOM 29 C LIG 1 -4.903 -0.868 1.450 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -4.859 -1.198 2.922 0.00 0.00 +0.005 C ATOM 31 C LIG 1 -6.132 -1.397 2.148 0.00 0.00 +0.005 C ENDBRANCH 27 29 ENDBRANCH 25 27 ENDBRANCH 8 25 BRANCH 2 32 ATOM 32 C LIG 1 -0.017 0.374 0.964 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 -0.089 1.569 0.043 0.00 0.00 -0.028 A ATOM 34 C LIG 1 0.675 2.711 0.329 0.00 0.00 +0.006 A ATOM 35 C LIG 1 0.632 3.829 -0.509 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -0.189 3.838 -1.643 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -0.955 2.699 -1.929 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -0.910 1.579 -1.094 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -0.221 5.032 -2.566 0.00 0.00 +0.417 C ATOM 40 F LIG 1 0.611 4.883 -3.633 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -1.459 5.265 -3.086 0.00 0.00 -0.166 F ATOM 42 F LIG 1 0.151 6.193 -1.958 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 9