REMARK Name = BDB057308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.243 -0.887 -0.662 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -1.149 0.476 -0.814 0.00 0.00 -0.288 N ATOM 3 C LIG 1 -0.046 1.063 -1.572 0.00 0.00 +0.162 C ATOM 4 C LIG 1 -0.556 2.452 -1.964 0.00 0.00 +0.033 C ATOM 5 C LIG 1 -1.530 2.796 -0.840 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -2.182 1.458 -0.533 0.00 0.00 +0.109 C ATOM 7 O LIG 1 -0.377 -1.647 -1.114 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.254 1.151 -0.743 0.00 0.00 +0.234 C ATOM 9 N LIG 1 2.348 1.589 -1.459 0.00 0.00 -0.302 N ATOM 10 H LIG 1 2.269 1.834 -2.443 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 1.336 0.870 0.451 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 3.670 1.722 -0.851 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 4.441 2.745 -1.700 0.00 0.00 +0.231 C ATOM 14 O LIG 1 4.112 3.039 -2.849 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 5.534 3.321 -1.123 0.00 0.00 -0.328 N ATOM 16 H LIG 1 5.910 3.008 -0.235 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 6.087 3.951 -1.685 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 4.399 0.369 -0.821 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 5.564 0.332 0.141 0.00 0.00 -0.045 A ATOM 20 C LIG 1 6.883 0.289 -0.333 0.00 0.00 +0.004 A ATOM 21 C LIG 1 7.953 0.270 0.563 0.00 0.00 +0.000 A ATOM 22 C LIG 1 7.715 0.289 1.936 0.00 0.00 +0.000 A ATOM 23 C LIG 1 6.407 0.327 2.417 0.00 0.00 +0.000 A ATOM 24 C LIG 1 5.334 0.344 1.526 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 25 ATOM 25 C LIG 1 -2.453 -1.467 0.102 0.00 0.00 +0.163 C BRANCH 25 27 ATOM 26 C LIG 1 -3.734 -2.617 -1.663 0.00 0.00 +0.230 C ATOM 27 N LIG 1 -2.821 -2.688 -0.631 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -2.042 -3.323 -0.768 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 -4.448 -1.627 -1.837 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 -3.890 -3.904 -2.522 0.00 0.00 +0.137 C ATOM 31 C LIG 1 -2.550 -4.497 -2.949 0.00 0.00 +0.034 C BRANCH 30 33 ATOM 32 C LIG 1 -5.543 -4.643 -4.149 0.00 0.00 +0.101 C ATOM 33 N LIG 1 -4.664 -3.557 -3.739 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 -5.235 -2.735 -3.514 0.00 0.00 +0.122 HD ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 25 27 BRANCH 25 35 ATOM 35 C LIG 1 -2.052 -1.821 1.543 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 -2.068 -0.637 2.478 0.00 0.00 -0.045 A ATOM 37 C LIG 1 -0.885 0.029 2.803 0.00 0.00 +0.007 A ATOM 38 C LIG 1 -0.912 1.153 3.631 0.00 0.00 +0.046 A ATOM 39 C LIG 1 -2.119 1.633 4.145 0.00 0.00 +0.130 A ATOM 40 C LIG 1 -3.301 0.962 3.836 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -3.276 -0.165 3.008 0.00 0.00 +0.007 A BRANCH 39 42 ATOM 42 O LIG 1 -1.998 2.744 4.929 0.00 0.00 -0.406 OA BRANCH 42 43 ATOM 43 C LIG 1 -3.188 3.408 5.312 0.00 0.00 +0.575 C ATOM 44 F LIG 1 -3.935 2.637 6.131 0.00 0.00 -0.133 F ATOM 45 F LIG 1 -2.860 4.535 5.983 0.00 0.00 -0.133 F ATOM 46 F LIG 1 -3.921 3.764 4.235 0.00 0.00 -0.133 F ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 1 25 TORSDOF 13