REMARK Name = BDB008701 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.577 -0.433 0.954 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.441 -1.094 1.412 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.255 -1.278 2.769 0.00 0.00 +0.184 A ATOM 4 N LIG 1 0.917 -1.916 3.032 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 1.487 -2.150 1.860 0.00 0.00 +0.162 A ATOM 6 N LIG 1 -1.117 -0.881 3.715 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -2.202 -0.288 3.201 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.654 -1.712 0.836 0.00 0.00 -0.314 N ATOM 9 N LIG 1 -2.466 -0.058 1.894 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.805 -2.787 1.716 0.00 0.00 +0.108 A ATOM 11 N LIG 1 3.443 -2.611 0.535 0.00 0.00 -0.252 NA ATOM 12 C LIG 1 4.672 -3.157 0.399 0.00 0.00 +0.113 A ATOM 13 C LIG 1 5.304 -3.878 1.391 0.00 0.00 +0.040 A ATOM 14 C LIG 1 4.630 -4.038 2.594 0.00 0.00 +0.045 A ATOM 15 CL LIG 1 5.370 -4.921 3.872 0.00 0.00 -0.083 Cl ATOM 16 C LIG 1 3.369 -3.489 2.773 0.00 0.00 +0.051 A ENDBRANCH 5 10 BRANCH 1 17 ATOM 17 N LIG 1 -1.812 -0.161 -0.386 0.00 0.00 -0.324 N ATOM 18 H LIG 1 -0.960 0.019 -0.902 0.00 0.00 +0.148 HD BRANCH 17 20 ATOM 19 C LIG 1 -3.497 0.272 -2.052 0.00 0.00 +0.028 C ATOM 20 C LIG 1 -2.887 0.773 -0.737 0.00 0.00 +0.072 C BRANCH 20 21 ATOM 21 C LIG 1 -2.334 2.194 -0.952 0.00 0.00 +0.009 C ATOM 22 C LIG 1 -3.396 3.328 -1.057 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -3.169 3.603 0.441 0.00 0.00 +0.001 C ATOM 24 C LIG 1 -1.775 2.973 0.276 0.00 0.00 +0.005 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 1 17 BRANCH 7 25 ATOM 25 C LIG 1 -3.226 0.184 4.200 0.00 0.00 +0.375 C ATOM 26 O LIG 1 -3.184 0.054 5.413 0.00 0.00 -0.242 OA BRANCH 25 27 ATOM 27 O LIG 1 -4.281 0.816 3.632 0.00 0.00 -0.475 OA ATOM 28 H LIG 1 -4.844 1.057 4.396 0.00 0.00 +0.296 HD ENDBRANCH 25 27 ENDBRANCH 7 25 BRANCH 8 29 ATOM 29 C LIG 1 0.797 -2.010 -0.586 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 1.276 -0.842 -1.423 0.00 0.00 -0.028 A ATOM 31 C LIG 1 2.170 0.125 -0.942 0.00 0.00 +0.006 A ATOM 32 C LIG 1 2.578 1.188 -1.753 0.00 0.00 +0.013 A ATOM 33 C LIG 1 2.120 1.298 -3.073 0.00 0.00 +0.055 A ATOM 34 C LIG 1 1.240 0.324 -3.563 0.00 0.00 +0.013 A ATOM 35 C LIG 1 0.834 -0.738 -2.752 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 2.539 2.458 -3.943 0.00 0.00 +0.417 C ATOM 37 F LIG 1 3.720 3.019 -3.562 0.00 0.00 -0.166 F ATOM 38 F LIG 1 2.698 2.109 -5.250 0.00 0.00 -0.166 F ATOM 39 F LIG 1 1.624 3.465 -3.934 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 8 29 TORSDOF 9