REMARK Name = BDB053892 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.686 -0.480 1.672 0.00 0.00 -0.294 N ATOM 2 C LIG 1 1.121 0.845 1.557 0.00 0.00 +0.224 C ATOM 3 O LIG 1 1.042 1.617 2.518 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 1.689 1.335 0.219 0.00 0.00 +0.125 C ATOM 5 C LIG 1 3.236 1.274 0.128 0.00 0.00 +0.109 C ATOM 6 C LIG 1 3.746 -0.077 -0.298 0.00 0.00 -0.007 A ATOM 7 C LIG 1 4.451 -0.658 0.751 0.00 0.00 -0.013 A ATOM 8 C LIG 1 5.018 -1.919 0.636 0.00 0.00 +0.047 A ATOM 9 C LIG 1 4.872 -2.592 -0.573 0.00 0.00 +0.159 A ATOM 10 C LIG 1 4.176 -2.010 -1.635 0.00 0.00 +0.159 A ATOM 11 F LIG 1 4.031 -2.678 -2.788 0.00 0.00 -0.202 F ATOM 12 F LIG 1 5.402 -3.815 -0.710 0.00 0.00 -0.202 F ATOM 13 C LIG 1 4.466 0.259 1.915 0.00 0.00 +0.196 C ATOM 14 C LIG 1 3.607 -0.744 -1.510 0.00 0.00 +0.048 A ATOM 15 O LIG 1 3.859 1.471 1.429 0.00 0.00 -0.363 OA ATOM 16 C LIG 1 3.800 2.397 -0.772 0.00 0.00 +0.056 C ATOM 17 C LIG 1 2.815 2.806 -1.861 0.00 0.00 +0.084 C ATOM 18 N LIG 1 1.556 3.311 -1.320 0.00 0.00 -0.315 NA ATOM 19 H LIG 1 0.797 3.129 -1.978 0.00 0.00 +0.122 HD ATOM 20 C LIG 1 1.221 2.784 0.009 0.00 0.00 +0.096 C ENDBRANCH 2 4 BRANCH 1 21 ATOM 21 C LIG 1 0.185 -0.945 2.953 0.00 0.00 +0.077 C ATOM 22 C LIG 1 1.016 -0.892 4.208 0.00 0.00 +0.024 C ATOM 23 C LIG 1 0.712 -2.214 3.579 0.00 0.00 +0.024 C ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C LIG 1 0.445 -1.380 0.534 0.00 0.00 +0.143 C BRANCH 24 32 ATOM 25 C LIG 1 -2.729 0.298 -0.825 0.00 0.00 -0.046 A ATOM 26 C LIG 1 -2.755 -0.190 -2.133 0.00 0.00 +0.012 A ATOM 27 C LIG 1 -1.778 -1.082 -2.597 0.00 0.00 -0.017 A ATOM 28 C LIG 1 -0.733 -1.503 -1.735 0.00 0.00 -0.013 A ATOM 29 C LIG 1 0.203 -2.427 -2.260 0.00 0.00 +0.009 A ATOM 30 C LIG 1 0.129 -2.891 -3.575 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -0.892 -2.454 -4.406 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -0.684 -0.983 -0.407 0.00 0.00 -0.022 A ATOM 33 C LIG 1 -1.841 -1.559 -3.917 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -1.703 -0.114 0.029 0.00 0.00 +0.009 A BRANCH 25 35 ATOM 35 C LIG 1 -3.805 1.232 -0.331 0.00 0.00 +0.037 C BRANCH 35 36 ATOM 36 C LIG 1 -4.952 0.473 0.332 0.00 0.00 +0.033 C BRANCH 36 37 ATOM 37 C LIG 1 -6.028 1.425 0.840 0.00 0.00 +0.160 C BRANCH 37 39 ATOM 38 C LIG 1 -8.107 1.472 1.948 0.00 0.00 +0.193 C ATOM 39 O LIG 1 -7.065 0.650 1.439 0.00 0.00 -0.383 OA ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 24 32 ENDBRANCH 1 24 TORSDOF 8