REMARK Name = BDB022224 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.210 -0.459 -1.955 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -2.631 -0.232 -1.570 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -3.641 -0.280 -2.550 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -4.971 -0.036 -2.173 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -5.309 0.225 -0.842 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -4.333 0.250 0.150 0.00 0.00 +0.032 A ATOM 7 N LIG 1 -3.304 -0.598 -3.900 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -4.338 -0.660 -4.920 0.00 0.00 +0.152 C ATOM 9 C LIG 1 -2.006 -0.903 -4.269 0.00 0.00 +0.253 A ATOM 10 O LIG 1 -1.659 -1.231 -5.403 0.00 0.00 -0.268 OA ATOM 11 C LIG 1 -3.005 0.009 -0.229 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -0.966 -0.804 -3.227 0.00 0.00 +0.093 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -0.230 -0.302 -0.982 0.00 0.00 -0.332 N ATOM 14 H LIG 1 -0.468 0.393 -0.268 0.00 0.00 +0.147 HD BRANCH 13 15 ATOM 15 C LIG 1 1.228 -0.337 -1.171 0.00 0.00 +0.154 C ATOM 16 C LIG 1 1.721 -1.774 -1.036 0.00 0.00 +0.038 C BRANCH 15 19 ATOM 17 N LIG 1 3.258 0.725 -0.227 0.00 0.00 -0.311 N ATOM 18 H LIG 1 3.753 0.121 -0.870 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 1.891 0.568 -0.101 0.00 0.00 +0.233 C ATOM 20 O LIG 1 1.230 1.130 0.774 0.00 0.00 -0.274 OA BRANCH 17 24 ATOM 21 C LIG 1 6.641 0.021 1.076 0.00 0.00 +0.118 C ATOM 22 C LIG 1 5.342 -0.538 1.661 0.00 0.00 +0.033 C ATOM 23 C LIG 1 4.338 0.564 1.987 0.00 0.00 +0.025 C ATOM 24 C LIG 1 4.037 1.450 0.771 0.00 0.00 +0.073 C ATOM 25 C LIG 1 5.332 1.996 0.158 0.00 0.00 +0.025 C ATOM 26 C LIG 1 6.357 0.904 -0.143 0.00 0.00 +0.033 C BRANCH 21 28 ATOM 27 C LIG 1 8.828 -0.787 0.571 0.00 0.00 +0.194 C ATOM 28 O LIG 1 7.448 -1.100 0.707 0.00 0.00 -0.380 OA ENDBRANCH 21 28 ENDBRANCH 17 24 ENDBRANCH 15 19 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 6 29 ATOM 29 N LIG 1 -4.629 0.448 1.513 0.00 0.00 -0.313 N ATOM 30 H LIG 1 -3.853 0.857 2.031 0.00 0.00 +0.152 HD BRANCH 29 31 ATOM 31 C LIG 1 -5.798 0.188 2.264 0.00 0.00 +0.053 A ATOM 32 C LIG 1 -6.135 0.968 3.386 0.00 0.00 +0.110 A ATOM 33 C LIG 1 -7.322 0.682 4.048 0.00 0.00 +0.148 A ATOM 34 CL LIG 1 -7.862 1.553 5.434 0.00 0.00 -0.061 Cl ATOM 35 N LIG 1 -8.184 -0.296 3.688 0.00 0.00 -0.242 NA ATOM 36 C LIG 1 -7.846 -1.030 2.613 0.00 0.00 +0.114 A ATOM 37 C LIG 1 -6.688 -0.824 1.880 0.00 0.00 +0.044 A BRANCH 32 38 ATOM 38 C LIG 1 -5.287 2.027 3.832 0.00 0.00 +0.104 C ATOM 39 N LIG 1 -4.561 2.867 4.169 0.00 0.00 -0.191 NA ENDBRANCH 32 38 ENDBRANCH 29 31 ENDBRANCH 6 29 TORSDOF 8