REMARK Name = BDB005832 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.207 0.402 0.389 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.016 0.754 -0.154 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.412 1.940 0.444 0.00 0.00 +0.096 A ATOM 4 C LIG 1 0.534 2.127 1.451 0.00 0.00 +0.095 A ATOM 5 C LIG 1 0.423 3.181 2.357 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -0.665 4.014 2.180 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -1.561 3.871 1.176 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.450 2.864 0.269 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.530 1.194 1.381 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 2.016 -1.891 2.041 0.00 0.00 +0.029 C ATOM 11 C LIG 1 1.885 -1.934 0.513 0.00 0.00 +0.091 C ATOM 12 N LIG 1 1.975 -0.594 -0.130 0.00 0.00 -0.292 N ATOM 13 C LIG 1 3.325 -0.160 -0.584 0.00 0.00 +0.091 C ATOM 14 C LIG 1 3.346 -0.197 -2.117 0.00 0.00 +0.029 C ATOM 15 C LIG 1 4.485 -0.993 0.007 0.00 0.00 +0.130 C ATOM 16 N LIG 1 4.288 -2.444 -0.057 0.00 0.00 -0.293 N ATOM 17 C LIG 1 5.318 -3.384 -0.025 0.00 0.00 +0.282 C ATOM 18 O LIG 1 5.074 -4.588 -0.161 0.00 0.00 -0.269 OA ATOM 19 C LIG 1 2.904 -2.918 -0.103 0.00 0.00 +0.130 C BRANCH 17 20 ATOM 20 C LIG 1 6.761 -2.878 0.120 0.00 0.00 +0.426 C ATOM 21 F LIG 1 7.617 -3.842 0.561 0.00 0.00 -0.199 F ATOM 22 F LIG 1 6.880 -1.847 1.006 0.00 0.00 -0.199 F ENDBRANCH 17 20 ENDBRANCH 1 12 BRANCH 6 23 ATOM 23 C LIG 1 -0.919 5.161 3.087 0.00 0.00 +0.201 A ATOM 24 N LIG 1 -0.143 5.404 4.157 0.00 0.00 -0.270 N ATOM 25 H LIG 1 0.655 4.912 4.516 0.00 0.00 +0.174 HD ATOM 26 C LIG 1 -0.642 6.494 4.759 0.00 0.00 +0.440 A ATOM 27 O LIG 1 -0.197 7.008 5.772 0.00 0.00 -0.221 OA ATOM 28 O LIG 1 -1.730 6.927 4.050 0.00 0.00 -0.295 OA ATOM 29 N LIG 1 -1.879 6.018 2.956 0.00 0.00 -0.053 NA ENDBRANCH 6 23 BRANCH 8 30 ATOM 30 C LIG 1 -2.408 2.899 -0.825 0.00 0.00 +0.022 A ATOM 31 C LIG 1 -2.013 3.053 -2.160 0.00 0.00 +0.033 A ATOM 32 C LIG 1 -2.970 3.089 -3.170 0.00 0.00 +0.060 A ATOM 33 CL LIG 1 -2.496 3.246 -4.812 0.00 0.00 -0.082 Cl ATOM 34 C LIG 1 -4.306 2.984 -2.821 0.00 0.00 +0.130 A ATOM 35 N LIG 1 -4.737 2.856 -1.545 0.00 0.00 -0.261 NA ATOM 36 C LIG 1 -3.782 2.842 -0.582 0.00 0.00 +0.120 A ENDBRANCH 8 30 BRANCH 2 37 ATOM 37 C LIG 1 -0.712 0.004 -1.186 0.00 0.00 +0.128 C BRANCH 37 38 ATOM 38 C LIG 1 -2.079 -0.581 -0.769 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -1.981 -1.672 0.316 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -1.943 -3.076 -0.280 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -3.213 -3.395 -1.090 0.00 0.00 -0.014 C ATOM 42 C LIG 1 -4.232 -4.169 -0.252 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -3.865 -2.134 -1.683 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -2.818 -1.081 -2.027 0.00 0.00 +0.005 C ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 6