REMARK Name = BDB016823 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.602 0.649 0.621 0.00 0.00 +0.148 A ATOM 2 N LIG 1 1.815 0.429 -0.512 0.00 0.00 -0.328 N ATOM 3 C LIG 1 2.246 0.256 -1.877 0.00 0.00 +0.150 C ATOM 4 C LIG 1 0.530 0.484 -0.089 0.00 0.00 +0.076 A ATOM 5 C LIG 1 -0.829 0.333 -0.630 0.00 0.00 +0.161 C ATOM 6 N LIG 1 -1.633 0.623 0.611 0.00 0.00 -0.252 N ATOM 7 C LIG 1 -0.783 0.875 1.743 0.00 0.00 +0.272 C ATOM 8 O LIG 1 -1.087 1.141 2.895 0.00 0.00 -0.268 OA ATOM 9 C LIG 1 0.560 0.776 1.232 0.00 0.00 +0.150 A ATOM 10 N LIG 1 1.831 0.912 1.679 0.00 0.00 -0.222 NA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -3.029 0.703 0.633 0.00 0.00 +0.058 A ATOM 12 C LIG 1 -3.745 0.869 1.766 0.00 0.00 +0.118 A ATOM 13 N LIG 1 -5.135 0.931 1.724 0.00 0.00 -0.282 N ATOM 14 C LIG 1 -5.876 0.827 0.561 0.00 0.00 +0.203 A ATOM 15 N LIG 1 -7.157 0.918 0.852 0.00 0.00 -0.126 NA ATOM 16 N LIG 1 -7.274 1.084 2.212 0.00 0.00 -0.134 NA ATOM 17 C LIG 1 -5.156 0.655 -0.656 0.00 0.00 +0.166 A ATOM 18 C LIG 1 -6.063 1.091 2.731 0.00 0.00 +0.135 A ATOM 19 C LIG 1 -5.721 1.246 4.162 0.00 0.00 +0.088 C ATOM 20 C LIG 1 -3.804 0.606 -0.618 0.00 0.00 +0.074 A BRANCH 17 21 ATOM 21 O LIG 1 -5.963 0.564 -1.764 0.00 0.00 -0.491 OA ATOM 22 C LIG 1 -5.355 0.296 -3.019 0.00 0.00 +0.277 C ENDBRANCH 17 21 ENDBRANCH 6 11 BRANCH 5 23 ATOM 23 C LIG 1 -1.054 -1.048 -1.220 0.00 0.00 -0.021 A ATOM 24 C LIG 1 -1.110 -1.206 -2.617 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -1.299 -2.468 -3.186 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -1.428 -3.586 -2.365 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -1.659 -5.138 -3.068 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -1.366 -3.453 -0.981 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -1.176 -2.192 -0.411 0.00 0.00 +0.007 A ENDBRANCH 5 23 BRANCH 1 33 ATOM 30 C LIG 1 6.768 0.807 0.835 0.00 0.00 +0.321 A ATOM 31 N LIG 1 6.246 -0.242 0.190 0.00 0.00 -0.159 NA ATOM 32 C LIG 1 4.899 -0.301 0.139 0.00 0.00 +0.231 A ATOM 33 C LIG 1 4.061 0.664 0.669 0.00 0.00 +0.097 A ATOM 34 C LIG 1 4.720 1.682 1.330 0.00 0.00 +0.133 A ATOM 35 N LIG 1 6.064 1.789 1.417 0.00 0.00 -0.202 NA BRANCH 30 37 ATOM 36 C LIG 1 8.664 1.929 1.607 0.00 0.00 +0.280 C ATOM 37 O LIG 1 8.144 0.835 0.863 0.00 0.00 -0.466 OA ENDBRANCH 30 37 BRANCH 32 38 ATOM 38 O LIG 1 4.316 -1.391 -0.484 0.00 0.00 -0.479 OA ATOM 39 C LIG 1 5.250 -2.406 -0.848 0.00 0.00 +0.279 C ENDBRANCH 32 38 ENDBRANCH 1 33 TORSDOF 6