REMARK Name = BDB023829 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.641 0.593 0.932 0.00 0.00 +0.014 A ATOM 2 C LIG 1 2.679 -0.161 -0.267 0.00 0.00 +0.091 A ATOM 3 C LIG 1 1.737 -1.168 -0.162 0.00 0.00 +0.149 A ATOM 4 N LIG 1 1.406 -2.111 -1.084 0.00 0.00 -0.216 NA ATOM 5 C LIG 1 2.150 -2.027 -2.146 0.00 0.00 +0.115 A ATOM 6 C LIG 1 2.053 -2.916 -3.350 0.00 0.00 +0.076 C ATOM 7 C LIG 1 3.381 -2.656 -4.059 0.00 0.00 +0.029 C ATOM 8 C LIG 1 3.738 -1.230 -3.672 0.00 0.00 +0.127 C ATOM 9 N LIG 1 3.153 -1.081 -2.367 0.00 0.00 -0.296 N ATOM 10 N LIG 1 1.146 -1.062 1.070 0.00 0.00 -0.322 N ATOM 11 C LIG 1 3.459 -0.059 -1.485 0.00 0.00 +0.264 A ATOM 12 O LIG 1 4.272 0.830 -1.710 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 1.679 0.014 1.743 0.00 0.00 +0.097 A ENDROOT BRANCH 1 19 ATOM 14 C LIG 1 5.553 2.682 2.065 0.00 0.00 +0.080 A ATOM 15 C LIG 1 4.976 3.960 2.049 0.00 0.00 +0.147 A ATOM 16 C LIG 1 3.631 4.116 1.681 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 2.912 5.687 1.663 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 2.854 3.015 1.325 0.00 0.00 +0.032 A ATOM 19 C LIG 1 3.424 1.741 1.329 0.00 0.00 -0.013 A ATOM 20 C LIG 1 4.764 1.577 1.699 0.00 0.00 +0.025 A BRANCH 14 24 ATOM 21 N LIG 1 7.796 3.455 2.661 0.00 0.00 -0.325 N ATOM 22 H LIG 1 7.445 4.408 2.633 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 8.744 3.278 2.963 0.00 0.00 +0.145 HD ATOM 24 C LIG 1 6.967 2.395 2.450 0.00 0.00 +0.245 C ATOM 25 O LIG 1 7.380 1.247 2.577 0.00 0.00 -0.270 OA ENDBRANCH 14 24 BRANCH 15 26 ATOM 26 O LIG 1 5.712 5.071 2.396 0.00 0.00 -0.505 OA ATOM 27 H LIG 1 5.125 5.848 2.293 0.00 0.00 +0.292 HD ENDBRANCH 15 26 ENDBRANCH 1 19 BRANCH 10 28 ATOM 28 C LIG 1 0.134 -1.965 1.589 0.00 0.00 +0.219 C BRANCH 28 29 ATOM 29 C LIG 1 -1.272 -1.504 1.257 0.00 0.00 +0.237 C ATOM 30 N LIG 1 -1.537 -1.423 -0.100 0.00 0.00 -0.283 N ATOM 31 H LIG 1 -0.745 -1.583 -0.729 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 -2.075 -1.269 2.159 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 -2.747 -1.029 -0.730 0.00 0.00 +0.060 A ATOM 34 C LIG 1 -2.764 -0.856 -2.116 0.00 0.00 +0.116 A ATOM 35 CL LIG 1 -1.355 -1.095 -3.082 0.00 0.00 -0.077 Cl ATOM 36 C LIG 1 -3.953 -0.464 -2.706 0.00 0.00 +0.235 A ATOM 37 F LIG 1 -3.998 -0.283 -4.037 0.00 0.00 -0.182 F ATOM 38 N LIG 1 -5.104 -0.250 -2.034 0.00 0.00 -0.203 NA ATOM 39 C LIG 1 -5.108 -0.437 -0.699 0.00 0.00 +0.126 A ATOM 40 C LIG 1 -3.937 -0.809 -0.030 0.00 0.00 +0.068 A BRANCH 39 41 ATOM 41 N LIG 1 -6.284 -0.220 -0.010 0.00 0.00 -0.315 N ATOM 42 C LIG 1 -6.632 -1.005 1.176 0.00 0.00 +0.106 C ATOM 43 C LIG 1 -8.155 -1.143 1.109 0.00 0.00 +0.020 C ATOM 44 C LIG 1 -8.587 0.062 0.289 0.00 0.00 +0.020 C ATOM 45 C LIG 1 -7.480 0.159 -0.758 0.00 0.00 +0.106 C ENDBRANCH 39 41 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 10 28 TORSDOF 7