REMARK Name = BDB028926 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.125 -0.815 -1.722 0.00 0.00 -0.322 N ATOM 2 C LIG 1 2.538 -1.691 -0.755 0.00 0.00 +0.149 A ATOM 3 C LIG 1 3.514 -1.072 -0.005 0.00 0.00 +0.091 A ATOM 4 C LIG 1 4.121 -1.821 1.075 0.00 0.00 +0.263 A ATOM 5 N LIG 1 3.595 -3.112 1.208 0.00 0.00 -0.302 N ATOM 6 C LIG 1 2.596 -3.592 0.373 0.00 0.00 +0.204 A ATOM 7 C LIG 1 4.132 -3.949 2.260 0.00 0.00 +0.153 C ATOM 8 O LIG 1 5.006 -1.369 1.796 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 3.701 0.237 -0.529 0.00 0.00 +0.014 A ATOM 10 N LIG 1 2.035 -2.939 -0.602 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 2.825 0.360 -1.597 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 4.583 1.311 -0.111 0.00 0.00 -0.013 A ATOM 13 C LIG 1 5.393 1.967 -1.046 0.00 0.00 +0.025 A ATOM 14 C LIG 1 6.250 3.003 -0.647 0.00 0.00 +0.080 A ATOM 15 C LIG 1 6.272 3.414 0.693 0.00 0.00 +0.147 A ATOM 16 C LIG 1 5.470 2.751 1.629 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 5.468 3.210 3.295 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 4.632 1.706 1.230 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 7.107 3.616 -1.691 0.00 0.00 +0.245 C ATOM 20 O LIG 1 6.775 3.650 -2.867 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 8.314 4.120 -1.281 0.00 0.00 -0.325 N ATOM 22 H LIG 1 8.943 4.362 -2.040 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 8.759 3.730 -0.455 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 7.042 4.468 1.118 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 7.302 5.003 0.343 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 1.133 -1.102 -2.742 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -0.687 -1.765 -1.269 0.00 0.00 -0.283 N ATOM 28 H LIG 1 0.002 -2.461 -0.971 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.282 -0.873 -2.248 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -0.977 0.010 -2.746 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 -4.179 -0.985 -0.133 0.00 0.00 +0.124 A ATOM 32 N LIG 1 -4.389 -1.981 0.753 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 -3.402 -2.885 0.951 0.00 0.00 +0.134 A ATOM 34 C LIG 1 -2.179 -2.850 0.306 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -1.016 -4.076 0.648 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 -1.940 -1.819 -0.604 0.00 0.00 +0.057 A ATOM 37 C LIG 1 -2.955 -0.878 -0.805 0.00 0.00 +0.068 A BRANCH 31 39 ATOM 38 C LIG 1 -6.337 -0.073 0.608 0.00 0.00 +0.126 C ATOM 39 N LIG 1 -5.175 -0.025 -0.334 0.00 0.00 -0.305 N ATOM 40 C LIG 1 -5.552 0.234 -1.741 0.00 0.00 +0.135 C ATOM 41 C LIG 1 -6.939 -0.357 -2.043 0.00 0.00 +0.179 C ATOM 42 O LIG 1 -7.993 0.185 -1.232 0.00 0.00 -0.376 OA ATOM 43 C LIG 1 -7.519 0.728 0.014 0.00 0.00 +0.184 C BRANCH 38 44 ATOM 44 C LIG 1 -5.959 0.487 1.997 0.00 0.00 +0.184 C BRANCH 44 46 ATOM 45 C LIG 1 -5.338 2.420 3.203 0.00 0.00 +0.194 C ATOM 46 O LIG 1 -5.806 1.912 1.962 0.00 0.00 -0.381 OA ENDBRANCH 44 46 ENDBRANCH 38 44 ENDBRANCH 31 39 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 9