REMARK Name = BDB047970 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.897 -0.514 0.413 0.00 0.00 +0.073 A ATOM 2 C LIG 1 -2.065 0.048 -0.217 0.00 0.00 +0.014 A ATOM 3 C LIG 1 -3.181 -0.652 0.265 0.00 0.00 +0.063 A ATOM 4 C LIG 1 -4.495 -0.365 -0.138 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -4.695 0.662 -1.061 0.00 0.00 +0.016 A ATOM 6 C LIG 1 -3.614 1.375 -1.563 0.00 0.00 +0.002 A ATOM 7 I LIG 1 -6.125 -1.423 0.599 0.00 0.00 -0.042 I ATOM 8 N LIG 1 -2.712 -1.599 1.142 0.00 0.00 -0.325 N ATOM 9 H LIG 1 -3.286 -2.258 1.647 0.00 0.00 +0.169 HD ATOM 10 C LIG 1 -2.307 1.078 -1.153 0.00 0.00 +0.011 A ATOM 11 C LIG 1 -1.357 -1.533 1.235 0.00 0.00 +0.201 A ENDROOT BRANCH 1 21 ATOM 12 O LIG 1 0.723 1.792 -1.173 0.00 0.00 -0.285 OA ATOM 13 C LIG 1 1.205 0.929 -0.481 0.00 0.00 +0.214 C ATOM 14 C LIG 1 2.615 0.732 -0.194 0.00 0.00 +0.049 A ATOM 15 C LIG 1 2.656 -0.369 0.654 0.00 0.00 +0.076 A ATOM 16 C LIG 1 3.876 -0.821 1.119 0.00 0.00 +0.028 A ATOM 17 C LIG 1 5.036 -0.146 0.715 0.00 0.00 +0.002 A ATOM 18 C LIG 1 4.965 0.967 -0.145 0.00 0.00 +0.001 A ATOM 19 N LIG 1 1.394 -0.917 0.951 0.00 0.00 -0.243 NA ATOM 20 C LIG 1 3.733 1.423 -0.615 0.00 0.00 +0.014 A ATOM 21 C LIG 1 0.511 -0.188 0.302 0.00 0.00 +0.124 C ENDBRANCH 1 21 BRANCH 11 22 ATOM 22 O LIG 1 -0.719 -2.381 2.034 0.00 0.00 -0.493 OA ATOM 23 H LIG 1 0.238 -2.175 1.942 0.00 0.00 +0.294 HD ENDBRANCH 11 22 TORSDOF 2