REMARK Name = BDB022450 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.325 2.527 0.327 0.00 0.00 -0.035 A ATOM 2 C LIG 1 1.951 2.229 0.326 0.00 0.00 +0.013 A ATOM 3 C LIG 1 1.188 2.265 1.506 0.00 0.00 -0.016 A ATOM 4 C LIG 1 1.834 2.612 2.701 0.00 0.00 +0.008 A ATOM 5 C LIG 1 3.195 2.924 2.714 0.00 0.00 +0.001 A ATOM 6 C LIG 1 3.936 2.886 1.535 0.00 0.00 +0.004 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -0.243 1.946 1.484 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -1.140 2.654 0.679 0.00 0.00 +0.052 A ATOM 9 C LIG 1 -2.486 2.308 0.685 0.00 0.00 +0.164 A ATOM 10 F LIG 1 -3.346 2.986 -0.092 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -2.935 1.259 1.486 0.00 0.00 +0.161 A ATOM 12 N LIG 1 -2.093 0.562 2.270 0.00 0.00 -0.237 NA ATOM 13 C LIG 1 -0.783 0.916 2.256 0.00 0.00 +0.121 A BRANCH 11 14 ATOM 14 N LIG 1 -4.303 0.954 1.425 0.00 0.00 -0.265 N ATOM 15 H LIG 1 -4.849 1.546 0.816 0.00 0.00 +0.157 HD ATOM 16 C LIG 1 -4.936 -0.033 2.135 0.00 0.00 +0.242 C ATOM 17 O LIG 1 -4.466 -0.769 2.993 0.00 0.00 -0.270 OA BRANCH 16 18 ATOM 18 C LIG 1 -6.391 -0.156 1.836 0.00 0.00 +0.064 C ATOM 19 C LIG 1 -6.958 0.066 0.638 0.00 0.00 -0.007 C BRANCH 19 20 ATOM 20 C LIG 1 -8.427 -0.120 0.374 0.00 0.00 +0.112 C BRANCH 20 21 ATOM 21 N LIG 1 -8.760 -1.094 -0.660 0.00 0.00 -0.294 NA ATOM 22 C LIG 1 -8.300 -2.468 -0.393 0.00 0.00 +0.113 C ATOM 23 C LIG 1 -7.165 -2.918 -1.328 0.00 0.00 +0.175 C ATOM 24 O LIG 1 -7.502 -2.836 -2.721 0.00 0.00 -0.377 OA ATOM 25 C LIG 1 -8.498 -1.844 -3.008 0.00 0.00 +0.175 C ATOM 26 C LIG 1 -8.454 -0.659 -2.031 0.00 0.00 +0.113 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 16 18 ENDBRANCH 11 14 ENDBRANCH 3 7 BRANCH 1 28 ATOM 27 C LIG 1 4.455 3.863 -1.466 0.00 0.00 +0.022 C ATOM 28 C LIG 1 4.117 2.455 -0.970 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 5.375 1.576 -0.864 0.00 0.00 +0.225 C ATOM 30 N LIG 1 5.107 0.316 -0.373 0.00 0.00 -0.268 N ATOM 31 H LIG 1 4.191 0.082 -0.013 0.00 0.00 +0.156 HD ATOM 32 O LIG 1 6.478 1.972 -1.233 0.00 0.00 -0.275 OA BRANCH 30 33 ATOM 33 C LIG 1 6.023 -0.691 -0.203 0.00 0.00 +0.147 A ATOM 34 N LIG 1 5.617 -1.830 0.373 0.00 0.00 -0.158 NA ATOM 35 N LIG 1 6.724 -2.592 0.404 0.00 0.00 -0.280 N ATOM 36 H LIG 1 6.666 -3.519 0.813 0.00 0.00 +0.189 HD ATOM 37 C LIG 1 7.809 -1.985 -0.151 0.00 0.00 +0.041 A ATOM 38 C LIG 1 7.392 -0.740 -0.552 0.00 0.00 +0.068 A BRANCH 37 39 ATOM 39 C LIG 1 9.234 -2.564 -0.279 0.00 0.00 +0.037 C ATOM 40 C LIG 1 9.420 -4.010 -0.645 0.00 0.00 +0.010 C ATOM 41 C LIG 1 9.733 -2.939 -1.647 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 9