REMARK Name = BDB018012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.586 0.936 0.204 0.00 0.00 -0.268 N ATOM 2 C LIG 1 1.753 0.327 -0.729 0.00 0.00 +0.225 C ATOM 3 O LIG 1 2.099 -0.626 -1.433 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.382 0.958 -0.960 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -0.721 -0.118 -0.961 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -1.984 0.673 -0.547 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -3.121 -0.220 -0.106 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.216 -0.029 -0.952 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.399 -0.722 -0.805 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -5.467 -1.643 0.241 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -4.377 -1.851 1.104 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -6.917 -2.541 0.482 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -3.929 0.937 -1.906 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -4.561 1.266 -2.620 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -3.188 -1.134 0.933 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.463 1.591 0.502 0.00 0.00 -0.281 NA ATOM 17 C LIG 1 -2.638 1.436 -1.753 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -2.139 2.316 -2.439 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.114 2.003 0.052 0.00 0.00 +0.072 C ATOM 20 C LIG 1 0.807 2.193 1.252 0.00 0.00 +0.039 C ATOM 21 C LIG 1 2.242 2.229 0.770 0.00 0.00 +0.115 C ENDROOT BRANCH 5 22 ATOM 22 C LIG 1 -0.851 -0.978 -2.211 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -1.102 -2.354 -2.070 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -1.215 -2.877 -0.838 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -1.239 -3.186 -3.181 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -1.553 -4.868 -2.985 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -1.127 -2.658 -4.465 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -0.876 -1.297 -4.628 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -0.739 -0.465 -3.512 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 31 ATOM 30 C LIG 1 3.898 -1.039 0.929 0.00 0.00 +0.142 A ATOM 31 C LIG 1 3.820 0.329 0.590 0.00 0.00 +0.078 A ATOM 32 C LIG 1 4.985 1.108 0.649 0.00 0.00 +0.028 A ATOM 33 C LIG 1 6.208 0.532 1.004 0.00 0.00 +0.017 A ATOM 34 C LIG 1 6.282 -0.827 1.326 0.00 0.00 +0.062 A ATOM 35 C LIG 1 5.122 -1.609 1.302 0.00 0.00 +0.062 A BRANCH 30 37 ATOM 36 C LIG 1 2.767 -3.011 0.377 0.00 0.00 +0.277 C ATOM 37 O LIG 1 2.730 -1.754 1.054 0.00 0.00 -0.493 OA ENDBRANCH 30 37 BRANCH 34 38 ATOM 38 C LIG 1 7.600 -1.386 1.710 0.00 0.00 +0.337 C ATOM 39 O LIG 1 8.642 -0.762 1.788 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 7.553 -2.703 1.976 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 8.478 -2.932 2.205 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 34 38 ENDBRANCH 1 31 BRANCH 16 42 ATOM 42 C LIG 1 -2.297 2.741 0.870 0.00 0.00 +0.089 C BRANCH 42 43 ATOM 43 C LIG 1 -3.438 2.342 1.758 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -3.188 1.755 3.126 0.00 0.00 +0.005 C ATOM 45 C LIG 1 -3.753 3.140 3.002 0.00 0.00 +0.005 C ENDBRANCH 42 43 ENDBRANCH 16 42 TORSDOF 7