REMARK Name = BDB014315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.031 -0.467 0.609 0.00 0.00 +0.027 A ATOM 2 C LIG 1 0.849 -1.246 0.554 0.00 0.00 +0.102 A ATOM 3 C LIG 1 -0.242 -0.403 0.753 0.00 0.00 +0.109 A ATOM 4 C LIG 1 -1.536 -0.937 0.823 0.00 0.00 +0.147 A ATOM 5 N LIG 1 -1.654 -2.256 0.607 0.00 0.00 -0.205 NA ATOM 6 C LIG 1 -0.549 -2.993 0.396 0.00 0.00 +0.241 A ATOM 7 N LIG 1 0.265 0.888 0.813 0.00 0.00 -0.338 N ATOM 8 N LIG 1 0.734 -2.579 0.369 0.00 0.00 -0.220 NA ATOM 9 C LIG 1 1.641 0.843 0.785 0.00 0.00 +0.097 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 5.603 -2.341 -2.290 0.00 0.00 +0.044 C ATOM 11 C LIG 1 5.170 -1.786 -0.965 0.00 0.00 -0.050 A ATOM 12 C LIG 1 3.844 -1.374 -0.769 0.00 0.00 +0.013 A ATOM 13 C LIG 1 3.417 -0.879 0.475 0.00 0.00 +0.004 A ATOM 14 C LIG 1 4.332 -0.818 1.536 0.00 0.00 +0.049 A ATOM 15 CL LIG 1 3.891 -0.263 3.115 0.00 0.00 -0.083 Cl ATOM 16 C LIG 1 5.652 -1.241 1.348 0.00 0.00 +0.021 A ATOM 17 C LIG 1 6.067 -1.726 0.106 0.00 0.00 +0.005 A ENDBRANCH 1 13 BRANCH 6 18 ATOM 18 C LIG 1 -0.727 -4.473 0.180 0.00 0.00 +0.375 C ATOM 19 O LIG 1 -1.785 -5.078 0.156 0.00 0.00 -0.242 OA BRANCH 18 20 ATOM 20 O LIG 1 0.481 -5.085 0.006 0.00 0.00 -0.475 OA ATOM 21 H LIG 1 1.202 -4.416 0.074 0.00 0.00 +0.296 HD ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 4 22 ATOM 22 N LIG 1 -2.643 -0.158 1.121 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -2.444 0.453 1.906 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.996 -0.732 1.214 0.00 0.00 +0.072 C ATOM 25 C LIG 1 -4.131 -1.715 2.374 0.00 0.00 +0.028 C BRANCH 24 26 ATOM 26 C LIG 1 -4.531 -1.246 -0.129 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -4.387 -2.725 -0.601 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -5.771 -2.572 -1.264 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -6.069 -1.477 -0.222 0.00 0.00 +0.005 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 4 22 BRANCH 7 30 ATOM 30 C LIG 1 -0.547 2.107 0.888 0.00 0.00 +0.157 C BRANCH 30 31 ATOM 31 C LIG 1 0.132 3.344 0.349 0.00 0.00 -0.028 A ATOM 32 C LIG 1 0.254 3.540 -1.035 0.00 0.00 +0.006 A ATOM 33 C LIG 1 0.888 4.679 -1.536 0.00 0.00 +0.013 A ATOM 34 C LIG 1 1.420 5.641 -0.666 0.00 0.00 +0.055 A ATOM 35 C LIG 1 1.290 5.448 0.717 0.00 0.00 +0.013 A ATOM 36 C LIG 1 0.655 4.309 1.220 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 2.086 6.882 -1.208 0.00 0.00 +0.417 C ATOM 38 F LIG 1 1.204 7.903 -1.393 0.00 0.00 -0.166 F ATOM 39 F LIG 1 3.057 7.370 -0.386 0.00 0.00 -0.166 F ATOM 40 F LIG 1 2.687 6.684 -2.414 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 7 30 TORSDOF 9