REMARK Name = BDB042108 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.074 -0.453 -0.462 0.00 0.00 -0.282 N ATOM 2 C LIG 1 5.081 0.873 -0.050 0.00 0.00 +0.248 C ATOM 3 O LIG 1 5.991 1.507 0.446 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.738 1.403 -0.306 0.00 0.00 +0.044 A ATOM 5 C LIG 1 3.253 2.686 -0.131 0.00 0.00 +0.014 A ATOM 6 C LIG 1 1.913 2.916 -0.454 0.00 0.00 +0.008 A ATOM 7 C LIG 1 1.086 1.869 -0.931 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.629 0.586 -1.093 0.00 0.00 +0.133 A ATOM 9 F LIG 1 0.876 -0.424 -1.547 0.00 0.00 -0.205 F ATOM 10 C LIG 1 2.950 0.360 -0.778 0.00 0.00 +0.017 A ATOM 11 C LIG 1 3.737 -0.898 -0.836 0.00 0.00 +0.147 C ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 9.464 -2.965 1.724 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 8.506 -2.435 1.169 0.00 0.00 +0.219 C ATOM 14 N LIG 1 7.310 -2.276 1.823 0.00 0.00 -0.255 N ATOM 15 H LIG 1 7.285 -2.588 2.784 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 6.114 -1.836 1.303 0.00 0.00 +0.240 C ATOM 17 O LIG 1 5.085 -1.895 1.976 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 6.138 -1.409 -0.173 0.00 0.00 +0.163 C ATOM 19 C LIG 1 7.531 -0.918 -0.567 0.00 0.00 +0.041 C ATOM 20 C LIG 1 8.549 -2.011 -0.281 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 7 21 ATOM 21 C LIG 1 -0.361 2.135 -1.294 0.00 0.00 +0.122 C BRANCH 21 22 ATOM 22 N LIG 1 -1.105 2.821 -0.220 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 -2.376 3.367 -0.737 0.00 0.00 +0.100 C ATOM 24 C LIG 1 -3.432 2.310 -1.163 0.00 0.00 +0.100 C ATOM 25 N LIG 1 -3.269 1.010 -0.497 0.00 0.00 -0.289 NA ATOM 26 C LIG 1 -2.777 1.180 0.872 0.00 0.00 +0.100 C ATOM 27 C LIG 1 -1.403 1.908 0.912 0.00 0.00 +0.100 C BRANCH 25 28 ATOM 28 C LIG 1 -4.401 0.078 -0.693 0.00 0.00 +0.119 C BRANCH 28 29 ATOM 29 C LIG 1 -5.618 0.397 0.172 0.00 0.00 -0.008 A ATOM 30 C LIG 1 -6.688 1.115 -0.359 0.00 0.00 +0.116 A ATOM 31 N LIG 1 -7.807 1.446 0.327 0.00 0.00 -0.263 NA ATOM 32 C LIG 1 -7.872 1.040 1.612 0.00 0.00 +0.111 A ATOM 33 C LIG 1 -6.873 0.319 2.241 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -5.734 -0.006 1.510 0.00 0.00 +0.008 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 C LIG 1 -3.982 -1.408 -0.676 0.00 0.00 -0.026 A ATOM 36 C LIG 1 -4.959 -2.424 -0.685 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -4.601 -3.774 -0.713 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -3.259 -4.140 -0.756 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -2.276 -3.156 -0.783 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -2.634 -1.805 -0.755 0.00 0.00 +0.005 A ENDBRANCH 28 35 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 7 21 TORSDOF 6