REMARK Name = BDB010617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.548 0.752 -0.102 0.00 0.00 -0.308 N ATOM 2 C LIG 1 -1.607 -0.069 0.218 0.00 0.00 +0.115 A ATOM 3 C LIG 1 -2.321 0.665 1.158 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -3.417 0.225 1.793 0.00 0.00 -0.202 NA ATOM 5 C LIG 1 -3.767 -1.014 1.439 0.00 0.00 +0.220 A ATOM 6 N LIG 1 -3.156 -1.803 0.528 0.00 0.00 -0.221 NA ATOM 7 N LIG 1 -1.787 1.903 1.347 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 -2.068 -1.334 -0.126 0.00 0.00 +0.102 A ATOM 9 C LIG 1 -0.739 1.949 0.564 0.00 0.00 +0.201 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.953 -1.579 2.116 0.00 0.00 +0.287 A ATOM 11 O LIG 1 -5.290 -2.845 1.753 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 -6.388 -3.121 2.505 0.00 0.00 +0.436 A ATOM 13 O LIG 1 -7.018 -4.163 2.494 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 -6.627 -2.007 3.260 0.00 0.00 -0.208 N ATOM 15 H LIG 1 -7.380 -1.899 3.926 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 -5.717 -1.029 3.014 0.00 0.00 -0.127 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.507 -2.214 -1.135 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -0.912 -3.435 -0.789 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -0.394 -4.260 -1.783 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 0.365 -5.744 -1.375 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -0.492 -3.849 -3.102 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -1.073 -2.686 -3.484 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -1.582 -1.912 -2.495 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 0.093 3.006 0.371 0.00 0.00 -0.289 N ATOM 25 C LIG 1 -0.579 4.187 -0.287 0.00 0.00 +0.180 C ATOM 26 C LIG 1 0.151 5.396 0.301 0.00 0.00 +0.033 C ATOM 27 C LIG 1 0.360 4.964 1.738 0.00 0.00 +0.021 C ATOM 28 C LIG 1 0.765 3.502 1.595 0.00 0.00 +0.108 C BRANCH 25 29 ATOM 29 C LIG 1 -0.525 4.177 -1.820 0.00 0.00 +0.408 C ATOM 30 F LIG 1 -1.098 5.292 -2.333 0.00 0.00 -0.169 F ATOM 31 F LIG 1 -1.186 3.113 -2.336 0.00 0.00 -0.169 F ATOM 32 F LIG 1 0.746 4.126 -2.284 0.00 0.00 -0.169 F ENDBRANCH 25 29 ENDBRANCH 9 24 BRANCH 1 33 ATOM 33 C LIG 1 0.588 0.479 -0.967 0.00 0.00 +0.128 C BRANCH 33 38 ATOM 34 C LIG 1 5.033 -2.519 0.402 0.00 0.00 +0.007 C ATOM 35 C LIG 1 4.073 -1.891 -0.610 0.00 0.00 -0.014 C ATOM 36 C LIG 1 4.326 -0.377 -0.713 0.00 0.00 +0.003 C ATOM 37 C LIG 1 3.088 0.357 -1.213 0.00 0.00 +0.005 C ATOM 38 C LIG 1 1.915 0.231 -0.219 0.00 0.00 +0.009 C ATOM 39 C LIG 1 1.940 -1.114 0.537 0.00 0.00 +0.005 C ATOM 40 C LIG 1 2.607 -2.220 -0.275 0.00 0.00 +0.003 C ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 6