REMARK Name = BDB058069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.471 0.973 0.665 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.051 1.577 0.806 0.00 0.00 +0.237 C ATOM 3 N LIG 1 -0.263 2.687 0.046 0.00 0.00 -0.288 N ATOM 4 C LIG 1 -1.592 3.308 0.142 0.00 0.00 +0.162 C ATOM 5 C LIG 1 -1.394 4.722 -0.415 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -0.216 4.571 -1.370 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.668 3.557 -0.659 0.00 0.00 +0.109 C ATOM 8 O LIG 1 -0.797 1.085 1.559 0.00 0.00 -0.274 OA BRANCH 4 9 ATOM 9 C LIG 1 -2.609 2.483 -0.678 0.00 0.00 +0.234 C ATOM 10 N LIG 1 -3.071 1.367 -0.006 0.00 0.00 -0.310 N ATOM 11 H LIG 1 -2.455 1.059 0.754 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -2.940 2.772 -1.823 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 -3.810 0.312 -0.685 0.00 0.00 +0.082 C ATOM 14 C LIG 1 -4.283 -0.783 0.303 0.00 0.00 +0.058 C ATOM 15 C LIG 1 -5.487 -1.328 -0.400 0.00 0.00 -0.042 A ATOM 16 C LIG 1 -5.936 -0.442 -1.388 0.00 0.00 -0.042 A ATOM 17 C LIG 1 -7.059 -0.725 -2.149 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -7.729 -1.926 -1.912 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -7.282 -2.813 -0.915 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.156 -2.514 -0.145 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -5.079 0.783 -1.440 0.00 0.00 +0.058 C ENDBRANCH 10 13 ENDBRANCH 4 9 ENDBRANCH 1 2 BRANCH 1 23 ATOM 22 C LIG 1 1.338 -1.080 2.112 0.00 0.00 +0.230 C ATOM 23 N LIG 1 1.802 0.199 1.874 0.00 0.00 -0.302 N ATOM 24 H LIG 1 1.996 0.755 2.695 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 0.699 -1.733 1.289 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 1.639 -1.610 3.540 0.00 0.00 +0.137 C ATOM 27 C LIG 1 3.110 -1.464 3.926 0.00 0.00 +0.034 C BRANCH 26 29 ATOM 28 C LIG 1 1.961 -4.020 3.105 0.00 0.00 +0.101 C ATOM 29 N LIG 1 1.119 -2.990 3.701 0.00 0.00 -0.309 NA ATOM 30 H LIG 1 0.213 -3.014 3.219 0.00 0.00 +0.122 HD ENDBRANCH 26 29 ENDBRANCH 22 26 ENDBRANCH 1 23 BRANCH 1 31 ATOM 31 C LIG 1 1.637 0.226 -0.674 0.00 0.00 +0.067 C BRANCH 31 32 ATOM 32 C LIG 1 3.057 -0.228 -0.935 0.00 0.00 -0.045 A ATOM 33 C LIG 1 3.392 -1.586 -0.857 0.00 0.00 +0.007 A ATOM 34 C LIG 1 4.701 -2.007 -1.095 0.00 0.00 +0.049 A ATOM 35 C LIG 1 5.683 -1.076 -1.429 0.00 0.00 +0.159 A ATOM 36 C LIG 1 5.370 0.281 -1.484 0.00 0.00 +0.049 A ATOM 37 C LIG 1 4.059 0.702 -1.249 0.00 0.00 +0.007 A BRANCH 35 38 ATOM 38 O LIG 1 6.949 -1.557 -1.637 0.00 0.00 -0.322 OA BRANCH 38 39 ATOM 39 S LIG 1 7.784 -1.083 -2.959 0.00 0.00 +0.292 S ATOM 40 F LIG 1 6.705 -0.839 -4.109 0.00 0.00 -0.027 F ATOM 41 O LIG 1 8.583 -2.198 -3.424 0.00 0.00 -0.103 OA ATOM 42 O LIG 1 8.372 0.218 -2.712 0.00 0.00 -0.103 OA ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 10