REMARK Name = BDB023057 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.424 -1.139 -0.308 0.00 0.00 +0.252 C ATOM 2 C LIG 1 0.058 -0.915 1.155 0.00 0.00 +0.195 C ATOM 3 C LIG 1 -0.991 0.183 1.087 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -1.642 0.007 -0.287 0.00 0.00 +0.197 C ATOM 5 O LIG 1 -0.739 -0.794 -1.097 0.00 0.00 -0.344 OA ENDROOT BRANCH 1 11 ATOM 6 N LIG 1 5.879 1.251 -1.128 0.00 0.00 -0.064 NA ATOM 7 C LIG 1 5.123 0.319 -0.637 0.00 0.00 +0.203 A ATOM 8 C LIG 1 3.692 0.378 -0.896 0.00 0.00 +0.064 A ATOM 9 C LIG 1 2.859 1.263 -1.620 0.00 0.00 +0.033 A ATOM 10 C LIG 1 1.563 0.791 -1.508 0.00 0.00 +0.091 A ATOM 11 N LIG 1 1.576 -0.347 -0.728 0.00 0.00 -0.305 N ATOM 12 C LIG 1 2.873 -0.595 -0.376 0.00 0.00 +0.125 A ATOM 13 N LIG 1 3.364 -1.602 0.369 0.00 0.00 -0.332 N ATOM 14 H LIG 1 2.817 -2.370 0.744 0.00 0.00 +0.168 HD ATOM 15 C LIG 1 4.728 -1.607 0.568 0.00 0.00 +0.200 A ATOM 16 N LIG 1 5.589 -0.742 0.130 0.00 0.00 -0.215 NA BRANCH 6 18 ATOM 17 C LIG 1 8.003 2.083 -1.362 0.00 0.00 +0.313 C ATOM 18 O LIG 1 7.226 1.045 -0.782 0.00 0.00 -0.395 OA ENDBRANCH 6 18 ENDBRANCH 1 11 BRANCH 2 19 ATOM 19 O LIG 1 -0.493 -2.112 1.713 0.00 0.00 -0.385 OA ATOM 20 H LIG 1 -1.162 -1.825 2.372 0.00 0.00 +0.210 HD ENDBRANCH 2 19 BRANCH 3 21 ATOM 21 O LIG 1 -1.856 0.126 2.206 0.00 0.00 -0.386 OA ATOM 22 H LIG 1 -2.299 0.992 2.295 0.00 0.00 +0.210 HD ENDBRANCH 3 21 BRANCH 4 23 ATOM 23 C LIG 1 -3.100 -0.527 -0.425 0.00 0.00 +0.215 C BRANCH 23 24 ATOM 24 C LIG 1 -4.109 0.505 0.112 0.00 0.00 -0.005 A ATOM 25 C LIG 1 -4.867 0.296 1.278 0.00 0.00 +0.008 A ATOM 26 C LIG 1 -5.757 1.270 1.747 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -5.908 2.467 1.056 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 -6.999 3.662 1.639 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 -5.178 2.700 -0.103 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -4.290 1.728 -0.570 0.00 0.00 +0.008 A ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 C LIG 1 -3.268 -1.973 0.123 0.00 0.00 +0.425 C ATOM 32 F LIG 1 -4.522 -2.443 -0.096 0.00 0.00 -0.167 F ATOM 33 F LIG 1 -3.043 -2.080 1.450 0.00 0.00 -0.167 F ATOM 34 F LIG 1 -2.424 -2.832 -0.501 0.00 0.00 -0.167 F ENDBRANCH 23 31 BRANCH 23 35 ATOM 35 O LIG 1 -3.344 -0.568 -1.873 0.00 0.00 -0.374 OA ATOM 36 H LIG 1 -2.618 -1.110 -2.247 0.00 0.00 +0.211 HD ENDBRANCH 23 35 ENDBRANCH 4 23 TORSDOF 8