REMARK Name = BDB045506 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.174 0.010 -0.014 0.00 0.00 +0.140 A ATOM 2 N LIG 1 -0.487 1.221 0.015 0.00 0.00 -0.323 N ATOM 3 H LIG 1 0.037 2.081 -0.059 0.00 0.00 +0.169 HD ATOM 4 C LIG 1 -1.847 1.377 0.024 0.00 0.00 +0.162 A ATOM 5 C LIG 1 -2.604 0.125 0.017 0.00 0.00 +0.057 A ATOM 6 C LIG 1 -3.985 0.166 0.032 0.00 0.00 +0.053 A ATOM 7 C LIG 1 -4.632 1.485 0.050 0.00 0.00 +0.273 A ATOM 8 N LIG 1 -3.789 2.577 0.044 0.00 0.00 -0.241 N ATOM 9 H LIG 1 -4.220 3.496 0.055 0.00 0.00 +0.192 HD ATOM 10 O LIG 1 -5.853 1.592 0.067 0.00 0.00 -0.266 OA ATOM 11 C LIG 1 -4.708 -1.027 0.024 0.00 0.00 +0.014 A ATOM 12 C LIG 1 -4.020 -2.245 -0.001 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -2.618 -2.267 -0.020 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -1.888 -1.077 -0.012 0.00 0.00 +0.078 A ATOM 15 N LIG 1 -2.419 2.545 0.033 0.00 0.00 -0.153 NA ATOM 16 N LIG 1 -0.474 -1.128 -0.035 0.00 0.00 -0.229 NA ENDROOT BRANCH 1 21 ATOM 17 C LIG 1 5.977 -0.180 -0.114 0.00 0.00 +0.044 C ATOM 18 C LIG 1 4.478 -0.113 -0.108 0.00 0.00 -0.050 A ATOM 19 C LIG 1 3.720 -1.171 -0.624 0.00 0.00 +0.004 A ATOM 20 C LIG 1 2.325 -1.125 -0.588 0.00 0.00 +0.012 A ATOM 21 C LIG 1 1.669 -0.021 -0.033 0.00 0.00 +0.017 A ATOM 22 C LIG 1 2.421 1.027 0.508 0.00 0.00 +0.012 A ATOM 23 C LIG 1 3.819 0.977 0.472 0.00 0.00 +0.004 A ENDBRANCH 1 21 TORSDOF 1