REMARK Name = BDB031701 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.650 0.605 -2.331 0.00 0.00 -0.041 A ATOM 2 C LIG 1 -0.231 -0.556 -1.653 0.00 0.00 +0.031 A ATOM 3 C LIG 1 0.838 -0.461 -0.756 0.00 0.00 +0.068 A ATOM 4 C LIG 1 1.527 0.719 -0.512 0.00 0.00 +0.041 A ATOM 5 C LIG 1 2.529 0.375 0.451 0.00 0.00 +0.153 A ATOM 6 N LIG 1 2.445 -0.916 0.786 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 1.130 1.879 -1.204 0.00 0.00 +0.014 A ATOM 8 N LIG 1 1.437 -1.391 0.046 0.00 0.00 -0.275 N ATOM 9 H LIG 1 1.197 -2.371 0.139 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 0.054 1.800 -2.102 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 -3.923 -0.117 0.925 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -3.309 0.401 -0.226 0.00 0.00 +0.052 A ATOM 13 C LIG 1 -3.654 -0.106 -1.470 0.00 0.00 -0.007 A ATOM 14 C LIG 1 -3.214 0.207 -2.872 0.00 0.00 +0.081 C ATOM 15 C LIG 1 -1.802 0.547 -3.308 0.00 0.00 +0.040 C ATOM 16 C LIG 1 -4.057 -0.706 -3.733 0.00 0.00 +0.228 C ATOM 17 N LIG 1 -4.846 -1.455 -2.878 0.00 0.00 -0.284 N ATOM 18 H LIG 1 -5.508 -2.140 -3.209 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 -4.026 -0.756 -4.951 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 -2.884 1.608 -3.301 0.00 0.00 +0.031 C ATOM 21 C LIG 1 -4.626 -1.113 -1.543 0.00 0.00 +0.038 A ATOM 22 C LIG 1 -5.252 -1.644 -0.435 0.00 0.00 +0.027 A ATOM 23 C LIG 1 -4.888 -1.135 0.815 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 -4.050 -0.050 3.302 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -3.497 0.455 2.094 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 3.392 1.298 0.940 0.00 0.00 -0.281 N ATOM 27 H LIG 1 3.354 2.233 0.554 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 4.588 1.106 1.676 0.00 0.00 +0.149 A ATOM 29 C LIG 1 5.184 2.204 2.291 0.00 0.00 +0.099 A ATOM 30 CL LIG 1 4.572 3.807 2.145 0.00 0.00 -0.078 Cl ATOM 31 C LIG 1 6.324 1.959 3.026 0.00 0.00 +0.139 A ATOM 32 N LIG 1 6.866 0.737 3.176 0.00 0.00 -0.202 NA ATOM 33 C LIG 1 6.220 -0.262 2.560 0.00 0.00 +0.319 A ATOM 34 N LIG 1 5.114 -0.127 1.814 0.00 0.00 -0.178 NA BRANCH 33 35 ATOM 35 O LIG 1 6.786 -1.506 2.728 0.00 0.00 -0.466 OA ATOM 36 C LIG 1 6.007 -2.545 2.146 0.00 0.00 +0.280 C ENDBRANCH 33 35 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 5