REMARK Name = BDB008812 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.347 -1.383 -1.183 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.406 -1.246 -0.173 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.780 -1.791 -0.617 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.462 -2.293 -1.868 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -1.317 -2.956 -2.661 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -2.526 -3.087 -2.087 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.928 -2.628 -0.886 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -2.070 -1.945 -0.108 0.00 0.00 +0.149 A ATOM 9 N LIG 1 0.832 -2.038 -2.204 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 16 ATOM 10 C LIG 1 8.452 2.005 -0.639 0.00 0.00 +0.065 C ATOM 11 C LIG 1 7.004 1.631 -0.757 0.00 0.00 +0.039 A ATOM 12 N LIG 1 6.708 0.310 -0.800 0.00 0.00 -0.252 NA ATOM 13 C LIG 1 5.421 -0.060 -0.913 0.00 0.00 +0.071 A ATOM 14 C LIG 1 4.370 0.877 -0.978 0.00 0.00 +0.001 A ATOM 15 C LIG 1 3.037 0.444 -1.086 0.00 0.00 +0.021 A ATOM 16 C LIG 1 2.731 -0.920 -1.109 0.00 0.00 +0.018 A ATOM 17 C LIG 1 3.773 -1.846 -1.072 0.00 0.00 +0.013 A ATOM 18 C LIG 1 4.700 2.236 -0.930 0.00 0.00 +0.012 A ATOM 19 C LIG 1 5.099 -1.409 -0.970 0.00 0.00 +0.029 A ATOM 20 C LIG 1 6.032 2.620 -0.819 0.00 0.00 +0.023 A ENDBRANCH 1 16 BRANCH 6 21 ATOM 21 C LIG 1 -3.535 -3.827 -2.923 0.00 0.00 +0.375 C ATOM 22 O LIG 1 -4.694 -4.051 -2.618 0.00 0.00 -0.242 OA BRANCH 21 23 ATOM 23 O LIG 1 -2.988 -4.229 -4.106 0.00 0.00 -0.475 OA ATOM 24 H LIG 1 -2.044 -3.946 -4.156 0.00 0.00 +0.296 HD ENDBRANCH 21 23 ENDBRANCH 6 21 BRANCH 8 25 ATOM 25 N LIG 1 -2.467 -1.442 1.117 0.00 0.00 -0.324 N ATOM 26 H LIG 1 -1.981 -0.596 1.385 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 -3.877 -1.419 1.540 0.00 0.00 +0.072 C ATOM 28 C LIG 1 -4.456 -2.818 1.722 0.00 0.00 +0.028 C BRANCH 27 29 ATOM 29 C LIG 1 -4.736 -0.468 0.699 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -6.160 -0.130 1.229 0.00 0.00 +0.005 C ATOM 31 C LIG 1 -6.582 0.066 -0.241 0.00 0.00 +0.001 C ATOM 32 C LIG 1 -5.443 -0.903 -0.620 0.00 0.00 +0.005 C ENDBRANCH 27 29 ENDBRANCH 25 27 ENDBRANCH 8 25 BRANCH 2 33 ATOM 33 C LIG 1 0.690 -0.760 1.172 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 C LIG 1 0.620 0.745 1.303 0.00 0.00 -0.028 A ATOM 35 C LIG 1 1.512 1.386 2.178 0.00 0.00 +0.006 A ATOM 36 C LIG 1 1.483 2.772 2.346 0.00 0.00 +0.013 A ATOM 37 C LIG 1 0.555 3.556 1.648 0.00 0.00 +0.055 A ATOM 38 C LIG 1 -0.355 2.919 0.794 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -0.325 1.531 0.624 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 0.516 5.052 1.846 0.00 0.00 +0.417 C ATOM 41 F LIG 1 -0.041 5.717 0.796 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -0.206 5.409 2.943 0.00 0.00 -0.166 F ATOM 43 F LIG 1 1.753 5.596 2.015 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 9