REMARK Name = BDB000301 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.869 -0.168 0.747 0.00 0.00 -0.011 A ATOM 2 C LIG 1 0.773 0.264 -0.024 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -0.481 -0.362 0.052 0.00 0.00 +0.079 A ATOM 4 N LIG 1 -1.592 0.054 -0.729 0.00 0.00 -0.263 N ATOM 5 C LIG 1 -2.850 -0.511 -0.527 0.00 0.00 +0.268 C ATOM 6 C LIG 1 -2.964 -1.535 0.638 0.00 0.00 +0.208 C ATOM 7 O LIG 1 -1.766 -2.155 1.103 0.00 0.00 -0.470 OA ATOM 8 C LIG 1 -3.523 -0.750 1.844 0.00 0.00 +0.071 C ATOM 9 O LIG 1 -3.836 -0.158 -1.181 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -0.616 -1.444 0.926 0.00 0.00 +0.144 A ATOM 11 C LIG 1 0.469 -1.905 1.678 0.00 0.00 +0.048 A ATOM 12 C LIG 1 1.704 -1.268 1.594 0.00 0.00 +0.012 A ENDROOT BRANCH 6 13 ATOM 13 C LIG 1 -3.860 -2.705 0.192 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -3.332 -3.669 -0.693 0.00 0.00 +0.028 A ATOM 15 C LIG 1 -4.110 -4.740 -1.136 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.432 -5.902 -2.208 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -5.429 -4.873 -0.716 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -5.973 -3.927 0.149 0.00 0.00 +0.002 A ATOM 19 C LIG 1 -5.198 -2.852 0.597 0.00 0.00 +0.008 A ENDBRANCH 6 13 BRANCH 1 21 ATOM 20 C LIG 1 4.167 0.214 -0.216 0.00 0.00 +0.056 A ATOM 21 C LIG 1 3.153 0.541 0.680 0.00 0.00 +0.043 A ATOM 22 C LIG 1 3.448 1.611 1.526 0.00 0.00 +0.129 A ATOM 23 N LIG 1 4.599 2.297 1.486 0.00 0.00 -0.199 NA ATOM 24 C LIG 1 5.493 1.917 0.575 0.00 0.00 +0.214 A ATOM 25 N LIG 1 5.339 0.892 -0.262 0.00 0.00 -0.219 NA BRANCH 22 26 ATOM 26 N LIG 1 2.521 2.081 2.468 0.00 0.00 -0.343 N ATOM 27 H LIG 1 2.986 2.815 2.997 0.00 0.00 +0.144 HD ATOM 28 H LIG 1 2.187 1.332 3.064 0.00 0.00 +0.144 HD ENDBRANCH 22 26 BRANCH 24 29 ATOM 29 N LIG 1 6.689 2.600 0.527 0.00 0.00 -0.327 N ATOM 30 H LIG 1 6.882 3.036 1.416 0.00 0.00 +0.145 HD ATOM 31 H LIG 1 7.405 2.014 0.121 0.00 0.00 +0.145 HD ENDBRANCH 24 29 BRANCH 20 33 ATOM 32 C LIG 1 3.540 -0.379 -2.572 0.00 0.00 +0.010 C ATOM 33 C LIG 1 4.037 -0.896 -1.230 0.00 0.00 +0.053 C ENDBRANCH 20 33 ENDBRANCH 1 21 BRANCH 4 34 ATOM 34 C LIG 1 -1.476 1.071 -1.783 0.00 0.00 +0.132 C BRANCH 34 35 ATOM 35 C LIG 1 -1.971 2.457 -1.339 0.00 0.00 +0.123 C BRANCH 35 36 ATOM 36 N LIG 1 -1.079 3.127 -0.408 0.00 0.00 -0.314 N ATOM 37 H LIG 1 -1.232 3.004 0.584 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 0.064 3.757 -0.844 0.00 0.00 +0.210 C ATOM 39 O LIG 1 0.400 3.791 -2.024 0.00 0.00 -0.276 OA ATOM 40 C LIG 1 0.874 4.410 0.242 0.00 0.00 +0.109 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 8