REMARK Name = BDB025727 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.276 -0.962 0.302 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.758 0.349 0.467 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.614 0.598 0.344 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.519 -0.440 0.059 0.00 0.00 +0.019 A ATOM 5 C LIG 1 0.990 -1.729 -0.088 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.796 -2.764 -0.372 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.377 -1.992 0.032 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.213 -4.515 1.412 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.481 -3.570 0.443 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.251 -3.354 -0.820 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -4.416 -4.610 -1.563 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.569 -2.316 -1.653 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.339 -1.997 -2.945 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.391 -0.981 -0.879 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.667 -1.149 0.398 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.182 -2.255 1.224 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.964 -0.168 -0.072 0.00 0.00 -0.015 A ATOM 18 C LIG 1 3.434 0.906 -0.847 0.00 0.00 +0.012 A ATOM 19 C LIG 1 4.804 1.177 -0.971 0.00 0.00 +0.046 A ATOM 20 C LIG 1 5.738 0.376 -0.319 0.00 0.00 +0.121 A ATOM 21 C LIG 1 5.288 -0.695 0.454 0.00 0.00 +0.046 A ATOM 22 C LIG 1 3.921 -0.964 0.577 0.00 0.00 +0.012 A BRANCH 20 23 ATOM 23 O LIG 1 7.096 0.526 -0.352 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 7.612 1.614 -1.118 0.00 0.00 +0.232 C BRANCH 24 25 ATOM 25 C LIG 1 9.114 1.649 -1.050 0.00 0.00 +0.027 C ATOM 26 C LIG 1 9.938 0.385 -1.006 0.00 0.00 +0.007 C ATOM 27 C LIG 1 9.862 1.275 0.206 0.00 0.00 +0.007 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 28 ATOM 28 N LIG 1 -1.707 1.343 0.793 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.643 0.954 0.896 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.499 2.681 1.013 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -0.448 3.303 0.943 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.747 3.387 1.413 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -3.790 3.777 0.473 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -4.879 4.426 0.932 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -5.021 4.739 2.377 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -6.011 5.316 2.805 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -3.981 4.339 3.178 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -4.069 4.567 4.162 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -2.865 3.685 2.717 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -3.603 3.464 -0.978 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -4.583 4.004 -1.751 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -2.429 3.925 -1.468 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.640 2.126 -1.204 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 8