REMARK Name = BDB039367 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.162 0.770 2.330 0.00 0.00 -0.282 N ATOM 2 C LIG 1 2.100 0.552 3.195 0.00 0.00 +0.248 C ATOM 3 O LIG 1 2.140 0.375 4.397 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 0.880 0.569 2.381 0.00 0.00 +0.042 A ATOM 5 C LIG 1 1.251 0.719 1.047 0.00 0.00 -0.017 A ATOM 6 C LIG 1 0.286 0.761 0.053 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -1.069 0.648 0.421 0.00 0.00 -0.014 A ATOM 8 C LIG 1 -1.416 0.509 1.786 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -0.436 0.462 2.782 0.00 0.00 +0.014 A ATOM 10 C LIG 1 2.736 0.804 0.936 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 8.543 -0.235 2.169 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 7.372 0.017 2.437 0.00 0.00 +0.219 C ATOM 13 N LIG 1 6.436 -0.982 2.530 0.00 0.00 -0.255 N ATOM 14 H LIG 1 6.778 -1.900 2.277 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 5.077 -0.819 2.391 0.00 0.00 +0.240 C ATOM 16 O LIG 1 4.378 -1.750 1.997 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 4.547 0.582 2.744 0.00 0.00 +0.163 C ATOM 18 C LIG 1 5.482 1.629 2.148 0.00 0.00 +0.041 C ATOM 19 C LIG 1 6.886 1.424 2.697 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 7 20 ATOM 20 C LIG 1 -2.140 0.686 -0.604 0.00 0.00 +0.025 A ATOM 21 C LIG 1 -3.250 1.599 -0.564 0.00 0.00 +0.145 A ATOM 22 N LIG 1 -4.174 1.529 -1.599 0.00 0.00 -0.306 N ATOM 23 C LIG 1 -5.114 2.499 -1.362 0.00 0.00 +0.112 A ATOM 24 C LIG 1 -4.728 3.107 -0.191 0.00 0.00 +0.131 A ATOM 25 C LIG 1 -4.100 0.619 -2.646 0.00 0.00 +0.097 A ATOM 26 C LIG 1 -3.100 -0.283 -2.679 0.00 0.00 -0.016 A ATOM 27 N LIG 1 -3.577 2.546 0.296 0.00 0.00 -0.235 NA ATOM 28 C LIG 1 -2.085 -0.207 -1.623 0.00 0.00 +0.018 A BRANCH 26 29 ATOM 29 C LIG 1 -2.931 -1.289 -3.800 0.00 0.00 +0.121 C BRANCH 29 30 ATOM 30 N LIG 1 -3.444 -2.659 -3.676 0.00 0.00 -0.298 NA ATOM 31 C LIG 1 -4.846 -2.736 -3.230 0.00 0.00 +0.086 C ATOM 32 C LIG 1 -4.366 -3.120 -1.821 0.00 0.00 +0.031 C ATOM 33 C LIG 1 -3.000 -3.382 -2.475 0.00 0.00 +0.086 C ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 7 20 TORSDOF 4