REMARK Name = BDB035014 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.644 0.293 0.577 0.00 0.00 +0.047 C ATOM 2 C LIG 1 -3.184 0.144 0.257 0.00 0.00 -0.009 A ATOM 3 C LIG 1 -2.753 -0.217 -1.028 0.00 0.00 +0.120 A ATOM 4 N LIG 1 -1.468 -0.346 -1.395 0.00 0.00 -0.231 NA ATOM 5 C LIG 1 -0.554 -0.116 -0.426 0.00 0.00 +0.092 A ATOM 6 C LIG 1 -0.897 0.236 0.873 0.00 0.00 +0.067 A ATOM 7 N LIG 1 0.278 0.389 1.569 0.00 0.00 -0.342 N ATOM 8 H LIG 1 0.330 0.647 2.542 0.00 0.00 +0.167 HD ATOM 9 C LIG 1 1.357 0.142 0.752 0.00 0.00 +0.104 A ATOM 10 C LIG 1 0.858 -0.175 -0.495 0.00 0.00 +0.071 A ATOM 11 C LIG 1 -2.229 0.376 1.255 0.00 0.00 +0.034 A ENDROOT BRANCH 3 12 ATOM 12 N LIG 1 -3.679 -0.455 -2.050 0.00 0.00 -0.343 N ATOM 13 H LIG 1 -3.133 -0.728 -2.864 0.00 0.00 +0.144 HD ATOM 14 H LIG 1 -4.334 -1.180 -1.784 0.00 0.00 +0.144 HD ENDBRANCH 3 12 BRANCH 9 15 ATOM 15 N LIG 1 2.617 0.239 1.245 0.00 0.00 -0.292 N ATOM 16 H LIG 1 2.739 0.498 2.220 0.00 0.00 +0.154 HD BRANCH 15 17 ATOM 17 C LIG 1 3.803 0.025 0.575 0.00 0.00 +0.190 C ATOM 18 N LIG 1 3.979 -0.314 -0.656 0.00 0.00 -0.215 NA BRANCH 18 19 ATOM 19 C LIG 1 5.273 -0.458 -1.034 0.00 0.00 +0.191 C ATOM 20 BR LIG 1 6.296 -1.940 -0.460 0.00 0.00 -0.007 Br ATOM 21 N LIG 1 5.788 0.427 -1.807 0.00 0.00 -0.276 NA ATOM 22 H LIG 1 5.027 1.087 -2.000 0.00 0.00 +0.189 HD ENDBRANCH 18 19 ENDBRANCH 15 17 ENDBRANCH 9 15 TORSDOF 4