REMARK Name = BDB056134 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.112 0.757 0.463 0.00 0.00 +0.080 C ATOM 2 C LIG 1 -1.910 -0.731 -0.079 0.00 0.00 +0.109 C ATOM 3 C LIG 1 -0.336 -0.855 -0.052 0.00 0.00 +0.074 C ATOM 4 C LIG 1 0.158 0.586 -0.234 0.00 0.00 +0.150 C ATOM 5 N LIG 1 -0.787 1.408 0.537 0.00 0.00 -0.300 NA ATOM 6 H LIG 1 -0.463 1.427 1.514 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.650 -1.766 0.807 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -3.991 -1.559 1.181 0.00 0.00 +0.130 A ATOM 9 F LIG 1 -4.635 -0.455 0.786 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -4.710 -2.468 1.956 0.00 0.00 +0.058 A ATOM 11 C LIG 1 -4.096 -3.638 2.373 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 -4.963 -4.772 3.329 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -2.780 -3.897 2.009 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.069 -2.974 1.228 0.00 0.00 +0.009 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 0.406 -1.810 -0.988 0.00 0.00 -0.004 A ATOM 16 C LIG 1 1.217 -2.824 -0.443 0.00 0.00 +0.145 A ATOM 17 F LIG 1 1.284 -2.953 0.892 0.00 0.00 -0.204 F ATOM 18 C LIG 1 1.964 -3.683 -1.250 0.00 0.00 +0.076 A ATOM 19 CL LIG 1 2.938 -4.917 -0.549 0.00 0.00 -0.081 Cl ATOM 20 C LIG 1 1.931 -3.539 -2.633 0.00 0.00 +0.023 A ATOM 21 C LIG 1 1.157 -2.529 -3.198 0.00 0.00 +0.002 A ATOM 22 C LIG 1 0.411 -1.667 -2.385 0.00 0.00 +0.007 A ENDBRANCH 3 15 BRANCH 4 23 ATOM 23 C LIG 1 1.579 0.758 0.351 0.00 0.00 +0.235 C ATOM 24 N LIG 1 2.577 0.578 -0.587 0.00 0.00 -0.282 N ATOM 25 H LIG 1 2.302 0.434 -1.554 0.00 0.00 +0.155 HD ATOM 26 O LIG 1 1.742 0.987 1.548 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 3.971 0.567 -0.371 0.00 0.00 +0.069 A ATOM 28 C LIG 1 4.785 0.367 -1.496 0.00 0.00 +0.145 A ATOM 29 F LIG 1 4.210 0.201 -2.699 0.00 0.00 -0.204 F ATOM 30 C LIG 1 6.171 0.336 -1.402 0.00 0.00 +0.055 A ATOM 31 C LIG 1 6.771 0.514 -0.155 0.00 0.00 +0.062 A ATOM 32 C LIG 1 5.977 0.690 0.986 0.00 0.00 +0.017 A ATOM 33 C LIG 1 4.581 0.722 0.875 0.00 0.00 +0.027 A BRANCH 31 34 ATOM 34 C LIG 1 8.248 0.468 -0.075 0.00 0.00 +0.337 C ATOM 35 O LIG 1 8.921 -0.284 -0.757 0.00 0.00 -0.245 OA BRANCH 34 36 ATOM 36 O LIG 1 8.766 1.368 0.784 0.00 0.00 -0.477 OA ATOM 37 H LIG 1 8.133 2.020 1.139 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 31 34 ENDBRANCH 24 27 ENDBRANCH 4 23 BRANCH 2 38 ATOM 38 C LIG 1 -2.433 -0.862 -1.462 0.00 0.00 +0.076 C ATOM 39 N LIG 1 -2.834 -0.962 -2.548 0.00 0.00 -0.196 NA ENDBRANCH 2 38 BRANCH 1 40 ATOM 40 C LIG 1 -3.052 1.682 -0.362 0.00 0.00 +0.026 C BRANCH 40 42 ATOM 41 C LIG 1 -4.488 3.705 -0.714 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -3.552 3.006 0.297 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -4.359 2.721 1.576 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -2.410 3.978 0.632 0.00 0.00 +0.010 C ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 9