REMARK Name = BDB001285 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.769 2.392 -0.042 0.00 0.00 +0.040 C ATOM 2 C LIG 1 0.443 2.113 1.430 0.00 0.00 +0.115 C ATOM 3 N LIG 1 -0.864 2.712 1.730 0.00 0.00 -0.285 N ATOM 4 C LIG 1 -2.014 2.042 2.114 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -1.904 0.680 2.207 0.00 0.00 -0.295 N ATOM 6 H LIG 1 -1.227 0.257 1.596 0.00 0.00 +0.151 HD ATOM 7 O LIG 1 -3.069 2.628 2.348 0.00 0.00 -0.253 OA ATOM 8 C LIG 1 -1.022 4.120 1.369 0.00 0.00 +0.109 C ATOM 9 C LIG 1 0.267 4.757 0.854 0.00 0.00 +0.019 C ATOM 10 C LIG 1 0.950 3.918 -0.235 0.00 0.00 +0.009 C ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 1.979 1.593 -0.576 0.00 0.00 +0.153 C BRANCH 11 12 ATOM 12 C LIG 1 1.635 0.115 -0.721 0.00 0.00 -0.017 A ATOM 13 C LIG 1 0.982 -0.333 -1.882 0.00 0.00 +0.026 A ATOM 14 C LIG 1 0.620 -1.675 -2.017 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -0.176 -2.203 -3.448 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 0.894 -2.587 -1.002 0.00 0.00 +0.020 A ATOM 17 C LIG 1 1.540 -2.157 0.155 0.00 0.00 +0.002 A ATOM 18 C LIG 1 1.908 -0.817 0.293 0.00 0.00 +0.006 A ENDBRANCH 11 12 BRANCH 11 19 ATOM 19 O LIG 1 3.100 1.764 0.303 0.00 0.00 -0.372 OA BRANCH 19 20 ATOM 20 C LIG 1 4.283 2.242 -0.341 0.00 0.00 +0.163 C BRANCH 20 21 ATOM 21 C LIG 1 4.990 1.167 -1.158 0.00 0.00 +0.056 C BRANCH 21 22 ATOM 22 C LIG 1 5.562 0.060 -0.275 0.00 0.00 +0.162 C BRANCH 22 23 ATOM 23 O LIG 1 6.225 -0.917 -1.079 0.00 0.00 -0.380 OA BRANCH 23 25 ATOM 24 C LIG 1 5.235 -3.061 -0.540 0.00 0.00 +0.034 C ATOM 25 C LIG 1 5.365 -1.948 -1.564 0.00 0.00 +0.156 C ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 11 19 ENDBRANCH 1 11 BRANCH 5 26 ATOM 26 C LIG 1 -3.084 -0.168 2.395 0.00 0.00 +0.088 C BRANCH 26 27 ATOM 27 C LIG 1 -3.876 -0.324 1.071 0.00 0.00 +0.027 C BRANCH 27 28 ATOM 28 C LIG 1 -3.117 -0.980 -0.113 0.00 0.00 -0.009 C ATOM 29 C LIG 1 -3.486 -2.464 -0.304 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -4.882 -2.677 -0.889 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -5.089 -1.882 -2.173 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -4.772 -0.404 -1.976 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -3.362 -0.210 -1.425 0.00 0.00 +0.003 C ENDBRANCH 27 28 ENDBRANCH 26 27 BRANCH 26 34 ATOM 34 C LIG 1 -2.690 -1.506 3.062 0.00 0.00 +0.100 C BRANCH 34 35 ATOM 35 N LIG 1 -1.461 -2.108 2.526 0.00 0.00 -0.328 NA ATOM 36 H LIG 1 -1.289 -2.984 3.018 0.00 0.00 +0.118 HD ATOM 37 H LIG 1 -0.683 -1.497 2.774 0.00 0.00 +0.118 HD ENDBRANCH 34 35 ENDBRANCH 26 34 ENDBRANCH 5 26 TORSDOF 13