REMARK Name = BDB053623 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.787 0.646 -0.427 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -1.197 0.317 -1.729 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -0.253 0.285 -2.758 0.00 0.00 +0.050 A ATOM 4 C LIG 1 1.096 0.553 -2.495 0.00 0.00 +0.049 A ATOM 5 C LIG 1 1.513 0.864 -1.203 0.00 0.00 +0.121 A ATOM 6 C LIG 1 0.567 0.908 -0.175 0.00 0.00 +0.057 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -2.288 1.842 1.168 0.00 0.00 +0.037 C ATOM 8 C LIG 1 -1.745 0.707 0.685 0.00 0.00 +0.022 C BRANCH 7 9 ATOM 9 C LIG 1 -3.269 1.779 2.281 0.00 0.00 +0.333 C ATOM 10 O LIG 1 -3.839 2.737 2.775 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 -3.505 0.538 2.742 0.00 0.00 -0.477 OA ATOM 12 H LIG 1 -4.145 0.689 3.469 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 7 9 BRANCH 7 13 ATOM 13 C LIG 1 -2.021 3.228 0.629 0.00 0.00 +0.042 C BRANCH 13 14 ATOM 14 C LIG 1 -1.037 4.010 1.505 0.00 0.00 +0.005 C BRANCH 14 16 ATOM 15 C LIG 1 0.219 6.177 1.785 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -0.759 5.396 0.922 0.00 0.00 -0.003 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 7 13 ENDBRANCH 1 8 BRANCH 5 17 ATOM 17 O LIG 1 2.789 1.139 -0.803 0.00 0.00 -0.492 OA BRANCH 17 18 ATOM 18 C LIG 1 3.844 1.132 -1.768 0.00 0.00 +0.233 C BRANCH 18 19 ATOM 19 C LIG 1 4.383 -0.278 -2.029 0.00 0.00 +0.076 C BRANCH 19 20 ATOM 20 C LIG 1 5.174 -0.827 -0.863 0.00 0.00 -0.044 A ATOM 21 C LIG 1 4.518 -1.427 0.218 0.00 0.00 +0.004 A ATOM 22 C LIG 1 5.245 -1.924 1.303 0.00 0.00 +0.012 A ATOM 23 C LIG 1 6.644 -1.833 1.324 0.00 0.00 +0.055 A ATOM 24 C LIG 1 7.298 -1.219 0.246 0.00 0.00 +0.012 A ATOM 25 C LIG 1 6.571 -0.722 -0.838 0.00 0.00 +0.004 A BRANCH 23 26 ATOM 26 C LIG 1 7.429 -2.348 2.505 0.00 0.00 +0.417 C ATOM 27 F LIG 1 6.822 -3.389 3.141 0.00 0.00 -0.166 F ATOM 28 F LIG 1 7.624 -1.393 3.455 0.00 0.00 -0.166 F ATOM 29 F LIG 1 8.671 -2.796 2.166 0.00 0.00 -0.166 F ENDBRANCH 23 26 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 5 17 BRANCH 2 30 ATOM 30 O LIG 1 -2.535 0.094 -1.924 0.00 0.00 -0.491 OA BRANCH 30 31 ATOM 31 C LIG 1 -2.869 -0.858 -2.939 0.00 0.00 +0.233 C BRANCH 31 32 ATOM 32 C LIG 1 -4.314 -1.319 -2.731 0.00 0.00 +0.076 C BRANCH 32 33 ATOM 33 C LIG 1 -4.459 -2.248 -1.546 0.00 0.00 -0.044 A ATOM 34 C LIG 1 -4.604 -1.726 -0.254 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -4.708 -2.577 0.848 0.00 0.00 +0.012 A ATOM 36 C LIG 1 -4.666 -3.968 0.680 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -4.529 -4.489 -0.616 0.00 0.00 +0.012 A ATOM 38 C LIG 1 -4.421 -3.636 -1.718 0.00 0.00 +0.004 A BRANCH 36 39 ATOM 39 C LIG 1 -4.800 -4.892 1.864 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -6.081 -5.316 2.048 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -4.046 -6.022 1.745 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -4.424 -4.319 3.042 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 16