REMARK Name = BDB040400 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.859 0.927 -0.020 0.00 0.00 -0.028 A ATOM 2 C LIG 1 1.303 0.795 1.295 0.00 0.00 +0.025 A ATOM 3 C LIG 1 2.544 0.207 1.577 0.00 0.00 +0.047 A ATOM 4 CL LIG 1 2.981 0.151 3.256 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 3.388 -0.291 0.553 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.927 -0.131 -0.770 0.00 0.00 +0.047 A ATOM 7 CL LIG 1 3.825 -0.604 -2.169 0.00 0.00 -0.083 Cl ATOM 8 C LIG 1 1.681 0.458 -1.045 0.00 0.00 +0.025 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 4.722 -0.936 0.936 0.00 0.00 +0.108 C ATOM 10 C LIG 1 5.148 -2.140 0.109 0.00 0.00 +0.227 C ATOM 11 O LIG 1 4.455 -3.152 0.012 0.00 0.00 -0.275 OA ATOM 12 N LIG 1 6.351 -2.053 -0.549 0.00 0.00 -0.256 N ATOM 13 H LIG 1 6.605 -2.864 -1.097 0.00 0.00 +0.157 HD ATOM 14 C LIG 1 7.060 -0.915 -0.838 0.00 0.00 +0.219 C ATOM 15 O LIG 1 7.983 -0.934 -1.648 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 6.595 0.360 -0.178 0.00 0.00 +0.097 C ATOM 17 C LIG 1 5.863 0.072 1.119 0.00 0.00 +0.027 C ENDBRANCH 5 9 BRANCH 1 18 ATOM 18 C LIG 1 -0.489 1.524 -0.316 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 -2.863 0.927 -0.149 0.00 0.00 +0.226 C ATOM 20 N LIG 1 -1.531 0.544 -0.124 0.00 0.00 -0.310 N ATOM 21 H LIG 1 -1.290 -0.432 -0.233 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -3.166 2.112 -0.267 0.00 0.00 -0.275 OA BRANCH 19 24 ATOM 23 C LIG 1 -3.594 -1.058 1.232 0.00 0.00 +0.029 C ATOM 24 C LIG 1 -3.882 -0.226 -0.036 0.00 0.00 +0.101 C ATOM 25 C LIG 1 -3.739 -1.151 -1.263 0.00 0.00 +0.029 C BRANCH 24 26 ATOM 26 C LIG 1 -5.295 0.351 0.035 0.00 0.00 +0.143 A ATOM 27 N LIG 1 -5.779 0.704 1.246 0.00 0.00 -0.239 NA ATOM 28 C LIG 1 -7.015 1.237 1.278 0.00 0.00 +0.114 A ATOM 29 C LIG 1 -7.792 1.418 0.161 0.00 0.00 +0.039 A ATOM 30 C LIG 1 -7.226 1.013 -1.022 0.00 0.00 +0.114 A ATOM 31 N LIG 1 -5.996 0.475 -1.114 0.00 0.00 -0.239 NA ENDBRANCH 24 26 ENDBRANCH 19 24 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 5