REMARK Name = BDB005354 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.310 -0.663 0.175 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.302 0.280 -0.087 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.848 -0.280 0.379 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.286 0.025 0.543 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.717 -1.196 1.307 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -1.662 -2.138 1.469 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.668 -3.233 2.006 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.512 -1.497 0.881 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.802 -1.764 0.721 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.032 -1.348 1.845 0.00 0.00 +0.057 A ATOM 11 C LIG 1 -4.484 -2.556 2.392 0.00 0.00 +0.050 A ATOM 12 C LIG 1 -5.778 -2.663 2.908 0.00 0.00 +0.104 A ATOM 13 CL LIG 1 -6.317 -4.159 3.565 0.00 0.00 -0.078 Cl ATOM 14 C LIG 1 -6.587 -1.541 2.863 0.00 0.00 +0.231 A ATOM 15 N LIG 1 -6.216 -0.353 2.359 0.00 0.00 -0.218 NA ATOM 16 C LIG 1 -4.952 -0.292 1.866 0.00 0.00 +0.138 A BRANCH 14 17 ATOM 17 O LIG 1 -7.859 -1.539 3.335 0.00 0.00 -0.491 OA ATOM 18 H LIG 1 -8.118 -0.621 3.141 0.00 0.00 +0.294 HD ENDBRANCH 14 17 ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -3.029 0.169 -0.775 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -3.099 -0.887 -1.703 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.789 -0.738 -2.909 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -4.419 0.468 -3.201 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -5.266 0.654 -4.686 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -4.365 1.526 -2.298 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -3.674 1.379 -1.092 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 3.556 0.446 0.422 0.00 0.00 +0.230 A ATOM 27 C LIG 1 2.725 -0.508 -0.129 0.00 0.00 +0.097 A ATOM 28 C LIG 1 3.365 -1.375 -0.980 0.00 0.00 +0.131 A ATOM 29 N LIG 1 4.670 -1.283 -1.313 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 5.397 -0.302 -0.751 0.00 0.00 +0.220 A ATOM 31 N LIG 1 4.864 0.574 0.116 0.00 0.00 -0.179 NA BRANCH 30 32 ATOM 32 N LIG 1 6.740 -0.168 -1.105 0.00 0.00 -0.306 N ATOM 33 C LIG 1 7.329 -1.365 -1.688 0.00 0.00 +0.132 C ATOM 34 C LIG 1 7.549 0.548 -0.132 0.00 0.00 +0.132 C ENDBRANCH 30 32 BRANCH 26 36 ATOM 35 C LIG 1 3.959 2.179 1.956 0.00 0.00 +0.279 C ATOM 36 O LIG 1 2.998 1.339 1.324 0.00 0.00 -0.479 OA ENDBRANCH 26 36 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 0.482 1.564 -0.758 0.00 0.00 +0.083 C ATOM 38 C LIG 1 -0.149 2.730 0.002 0.00 0.00 +0.030 C ATOM 39 C LIG 1 0.038 1.518 -2.219 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7