REMARK Name = BDB044625 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.278 0.623 0.128 0.00 0.00 +0.123 A ATOM 2 C LIG 1 -2.755 1.159 -1.050 0.00 0.00 +0.074 A ATOM 3 C LIG 1 -1.407 1.483 -1.176 0.00 0.00 +0.079 A ATOM 4 C LIG 1 -0.550 1.274 -0.086 0.00 0.00 +0.041 A ATOM 5 C LIG 1 0.798 1.637 -0.291 0.00 0.00 +0.134 A ATOM 6 N LIG 1 1.229 2.127 -1.466 0.00 0.00 -0.220 NA ATOM 7 C LIG 1 0.318 2.274 -2.431 0.00 0.00 +0.223 A ATOM 8 C LIG 1 -1.075 0.721 1.107 0.00 0.00 +0.017 A ATOM 9 N LIG 1 -0.984 1.983 -2.340 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -2.428 0.403 1.207 0.00 0.00 +0.046 A ENDROOT BRANCH 5 11 ATOM 11 N LIG 1 1.716 1.496 0.786 0.00 0.00 -0.299 N ATOM 12 H LIG 1 1.347 1.992 1.591 0.00 0.00 +0.154 HD BRANCH 11 13 ATOM 13 C LIG 1 3.126 1.545 0.750 0.00 0.00 +0.032 A ATOM 14 C LIG 1 3.828 1.873 1.917 0.00 0.00 +0.025 A ATOM 15 C LIG 1 5.229 1.870 1.945 0.00 0.00 +0.025 A ATOM 16 C LIG 1 5.964 1.516 0.810 0.00 0.00 +0.035 A ATOM 17 C LIG 1 5.274 1.148 -0.342 0.00 0.00 +0.025 A ATOM 18 C LIG 1 3.872 1.153 -0.365 0.00 0.00 +0.025 A BRANCH 16 19 ATOM 19 N LIG 1 7.369 1.529 0.918 0.00 0.00 -0.269 N ATOM 20 H LIG 1 7.750 1.835 1.799 0.00 0.00 +0.156 HD ATOM 21 C LIG 1 8.293 1.329 -0.085 0.00 0.00 +0.304 C ATOM 22 N LIG 1 9.574 1.335 0.431 0.00 0.00 -0.295 N ATOM 23 H LIG 1 9.662 1.008 1.380 0.00 0.00 +0.151 HD ATOM 24 O LIG 1 8.061 1.183 -1.278 0.00 0.00 -0.252 OA BRANCH 22 25 ATOM 25 C LIG 1 10.713 1.064 -0.421 0.00 0.00 +0.141 C BRANCH 25 26 ATOM 26 C LIG 1 11.141 -0.378 -0.307 0.00 0.00 -0.030 A ATOM 27 C LIG 1 10.455 -1.377 -1.013 0.00 0.00 +0.005 A ATOM 28 C LIG 1 10.832 -2.715 -0.893 0.00 0.00 +0.000 A ATOM 29 C LIG 1 11.894 -3.069 -0.063 0.00 0.00 +0.000 A ATOM 30 C LIG 1 12.580 -2.085 0.648 0.00 0.00 +0.000 A ATOM 31 C LIG 1 12.204 -0.746 0.530 0.00 0.00 +0.005 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 16 19 ENDBRANCH 11 13 ENDBRANCH 5 11 BRANCH 1 32 ATOM 32 O LIG 1 -4.581 0.275 0.347 0.00 0.00 -0.492 OA BRANCH 32 33 ATOM 33 C LIG 1 -5.493 0.440 -0.739 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 -6.883 -0.021 -0.296 0.00 0.00 +0.056 C BRANCH 34 35 ATOM 35 C LIG 1 -6.904 -1.518 0.029 0.00 0.00 +0.088 C BRANCH 35 38 ATOM 36 C LIG 1 -8.729 -2.585 -2.030 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -9.242 -2.257 -0.623 0.00 0.00 +0.054 C ATOM 38 N LIG 1 -8.193 -2.108 0.394 0.00 0.00 -0.300 NA ATOM 39 C LIG 1 -8.700 -1.733 1.714 0.00 0.00 +0.084 C ATOM 40 C LIG 1 -9.678 -0.557 1.714 0.00 0.00 +0.015 C ATOM 41 C LIG 1 -10.797 -0.763 0.703 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -10.225 -1.074 -0.675 0.00 0.00 +0.018 C ENDBRANCH 35 38 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 10