REMARK Name = BDB030561 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.228 -1.918 -0.206 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -0.871 -1.067 -0.321 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -0.732 0.226 -0.666 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -2.142 -1.576 -0.062 0.00 0.00 +0.159 A ATOM 5 N LIG 1 -2.317 -2.853 0.320 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -1.209 -3.597 0.426 0.00 0.00 +0.225 A ATOM 7 N LIG 1 0.048 -3.198 0.183 0.00 0.00 -0.218 NA ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 -3.250 -0.702 -0.127 0.00 0.00 -0.326 N ATOM 9 H LIG 1 -3.151 -0.108 -0.947 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 -4.559 -1.355 -0.063 0.00 0.00 +0.109 C BRANCH 10 11 ATOM 11 C LIG 1 -5.672 -0.293 -0.082 0.00 0.00 +0.037 C ATOM 12 C LIG 1 -7.065 -0.935 -0.096 0.00 0.00 +0.133 C ATOM 13 C LIG 1 -8.168 0.150 -0.152 0.00 0.00 +0.116 C ATOM 14 N LIG 1 -7.813 1.432 0.493 0.00 0.00 -0.292 NA ATOM 15 C LIG 1 -6.898 1.214 1.614 0.00 0.00 +0.085 C ATOM 16 C LIG 1 -5.551 0.682 1.109 0.00 0.00 +0.023 C BRANCH 12 17 ATOM 17 O LIG 1 -7.185 -1.806 -1.221 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 -8.075 -2.200 -1.197 0.00 0.00 +0.210 HD ENDBRANCH 12 17 BRANCH 14 19 ATOM 19 C LIG 1 -9.026 2.161 0.938 0.00 0.00 +0.180 C BRANCH 19 20 ATOM 20 C LIG 1 -9.837 2.653 -0.263 0.00 0.00 +0.225 C ATOM 21 O LIG 1 -11.059 2.594 -0.331 0.00 0.00 -0.275 OA ATOM 22 N LIG 1 -9.090 3.219 -1.261 0.00 0.00 -0.328 N ATOM 23 H LIG 1 -8.111 2.956 -1.301 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -9.568 3.433 -2.125 0.00 0.00 +0.145 HD ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 4 8 BRANCH 1 25 ATOM 25 N LIG 1 1.542 -1.470 -0.469 0.00 0.00 -0.309 N BRANCH 25 27 ATOM 26 C LIG 1 1.607 -1.873 -2.940 0.00 0.00 +0.024 C ATOM 27 C LIG 1 1.741 -0.868 -1.801 0.00 0.00 +0.103 C ENDBRANCH 25 27 BRANCH 25 28 ATOM 28 C LIG 1 2.583 -2.391 0.016 0.00 0.00 +0.141 C BRANCH 28 29 ATOM 29 C LIG 1 3.939 -1.718 0.100 0.00 0.00 -0.030 A ATOM 30 C LIG 1 5.027 -2.202 -0.637 0.00 0.00 +0.006 A ATOM 31 C LIG 1 6.277 -1.579 -0.549 0.00 0.00 +0.009 A ATOM 32 C LIG 1 6.466 -0.462 0.276 0.00 0.00 -0.015 A ATOM 33 C LIG 1 5.378 0.017 1.016 0.00 0.00 +0.009 A ATOM 34 C LIG 1 4.128 -0.605 0.930 0.00 0.00 +0.006 A BRANCH 32 35 ATOM 35 C LIG 1 7.771 0.171 0.359 0.00 0.00 +0.020 A ATOM 36 C LIG 1 7.996 1.503 0.639 0.00 0.00 +0.117 A ATOM 37 N LIG 1 9.350 1.681 0.619 0.00 0.00 -0.269 N ATOM 38 N LIG 1 10.032 0.559 0.321 0.00 0.00 -0.179 NA ATOM 39 C LIG 1 9.071 -0.357 0.170 0.00 0.00 +0.142 A BRANCH 37 40 ATOM 40 C LIG 1 10.069 2.924 0.831 0.00 0.00 +0.171 C BRANCH 40 41 ATOM 41 C LIG 1 10.243 3.237 2.311 0.00 0.00 +0.179 C BRANCH 41 42 ATOM 42 O LIG 1 9.072 3.849 2.853 0.00 0.00 -0.393 OA ATOM 43 H LIG 1 9.033 4.764 2.526 0.00 0.00 +0.209 HD ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 14