REMARK Name = BDB017695 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -5.409 -0.523 -3.206 0.00 0.00 -0.268 OA ATOM 2 C LIG 1 -4.930 -0.407 -2.082 0.00 0.00 +0.254 A ATOM 3 C LIG 1 -5.669 0.260 -0.977 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -7.043 0.784 -1.301 0.00 0.00 +0.044 C ATOM 5 C LIG 1 -7.581 1.734 -0.225 0.00 0.00 +0.023 C ATOM 6 C LIG 1 -7.295 1.188 1.169 0.00 0.00 +0.102 C ATOM 7 N LIG 1 -5.866 0.932 1.305 0.00 0.00 -0.343 N ATOM 8 H LIG 1 -5.616 0.555 2.215 0.00 0.00 +0.146 HD ATOM 9 C LIG 1 -5.140 0.367 0.258 0.00 0.00 +0.045 A ATOM 10 C LIG 1 -3.767 -0.136 0.509 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -3.087 -0.783 -0.534 0.00 0.00 +0.051 A ATOM 12 C LIG 1 -1.797 -1.295 -0.359 0.00 0.00 +0.031 A ATOM 13 C LIG 1 -1.144 -1.153 0.872 0.00 0.00 -0.031 A ATOM 14 C LIG 1 -1.806 -0.487 1.912 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -3.098 0.020 1.731 0.00 0.00 +0.012 A ATOM 16 N LIG 1 -3.695 -0.907 -1.787 0.00 0.00 -0.322 N ATOM 17 H LIG 1 -3.212 -1.356 -2.552 0.00 0.00 +0.169 HD ENDROOT BRANCH 13 18 ATOM 18 C LIG 1 0.253 -1.701 1.077 0.00 0.00 +0.119 C BRANCH 18 19 ATOM 19 N LIG 1 1.239 -0.662 1.408 0.00 0.00 -0.295 NA ATOM 20 C LIG 1 1.412 0.299 0.292 0.00 0.00 +0.103 C ATOM 21 C LIG 1 2.795 0.990 0.252 0.00 0.00 +0.120 C ATOM 22 N LIG 1 3.865 -0.011 0.098 0.00 0.00 -0.327 N ATOM 23 C LIG 1 3.610 -1.333 0.695 0.00 0.00 +0.120 C ATOM 24 C LIG 1 2.536 -1.250 1.806 0.00 0.00 +0.103 C BRANCH 22 25 ATOM 25 C LIG 1 5.109 0.317 -0.422 0.00 0.00 +0.031 A ATOM 26 C LIG 1 5.988 -0.685 -0.888 0.00 0.00 +0.036 A ATOM 27 C LIG 1 7.245 -0.340 -1.420 0.00 0.00 +0.043 A ATOM 28 C LIG 1 7.601 0.992 -1.480 0.00 0.00 +0.167 A ATOM 29 O LIG 1 8.843 1.106 -2.023 0.00 0.00 -0.355 OA ATOM 30 N LIG 1 9.328 -0.159 -2.336 0.00 0.00 -0.085 NA ATOM 31 C LIG 1 6.790 2.029 -1.044 0.00 0.00 +0.051 A ATOM 32 C LIG 1 8.359 -1.004 -1.971 0.00 0.00 +0.165 A ATOM 33 C LIG 1 5.541 1.655 -0.519 0.00 0.00 +0.027 A ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 13 18 TORSDOF 3