REMARK Name = BDB028052 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.955 1.380 -0.949 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.357 1.837 -1.093 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.804 2.962 -1.224 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.225 0.652 -1.079 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.602 0.591 -1.185 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.213 -0.671 -1.129 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -2.410 -1.827 -0.977 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -1.005 -1.748 -0.879 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -0.433 -0.481 -0.926 0.00 0.00 -0.006 A ATOM 10 C LIG 1 1.003 -0.074 -0.832 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.598 2.299 -0.589 0.00 0.00 -0.035 A ATOM 12 C LIG 1 3.395 1.578 -0.771 0.00 0.00 +0.028 A ATOM 13 C LIG 1 2.126 2.180 -0.842 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.069 3.571 -0.776 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.231 4.325 -0.608 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.471 3.696 -0.504 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 6.012 1.550 -0.470 0.00 0.00 +0.049 C ATOM 18 C LIG 1 6.400 0.560 -1.608 0.00 0.00 +0.174 C ATOM 19 O LIG 1 7.762 1.074 -1.610 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 7.267 2.303 -1.006 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 6.263 1.028 0.963 0.00 0.00 +0.092 C BRANCH 21 24 ATOM 22 C LIG 1 7.592 -1.763 1.365 0.00 0.00 +0.151 C ATOM 23 N LIG 1 6.184 -1.474 1.425 0.00 0.00 -0.320 N ATOM 24 C LIG 1 5.567 -0.259 1.265 0.00 0.00 +0.134 A ATOM 25 N LIG 1 4.269 -0.434 1.419 0.00 0.00 -0.135 NA ATOM 26 N LIG 1 4.032 -1.768 1.635 0.00 0.00 -0.138 NA ATOM 27 C LIG 1 5.192 -2.379 1.646 0.00 0.00 +0.224 A ENDBRANCH 21 24 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 28 ATOM 28 C LIG 1 -0.169 -2.987 -0.691 0.00 0.00 +0.418 C ATOM 29 F LIG 1 -0.802 -4.125 -1.091 0.00 0.00 -0.166 F ATOM 30 F LIG 1 0.174 -3.188 0.609 0.00 0.00 -0.166 F ATOM 31 F LIG 1 0.998 -2.949 -1.392 0.00 0.00 -0.166 F ENDBRANCH 8 28 BRANCH 6 32 ATOM 32 C LIG 1 -4.721 -0.793 -1.236 0.00 0.00 +0.119 C BRANCH 32 33 ATOM 33 N LIG 1 -5.442 -0.069 -0.175 0.00 0.00 -0.297 NA ATOM 34 C LIG 1 -6.878 0.083 -0.479 0.00 0.00 +0.096 C ATOM 35 C LIG 1 -7.864 -0.752 0.362 0.00 0.00 +0.098 C ATOM 36 C LIG 1 -7.197 -2.048 0.773 0.00 0.00 +0.256 C ATOM 37 F LIG 1 -6.981 -2.791 -0.352 0.00 0.00 -0.205 F ATOM 38 F LIG 1 -8.046 -2.791 1.530 0.00 0.00 -0.205 F ATOM 39 C LIG 1 -5.878 -1.888 1.506 0.00 0.00 +0.091 C ATOM 40 C LIG 1 -5.186 -0.571 1.172 0.00 0.00 +0.090 C BRANCH 35 41 ATOM 41 C LIG 1 -8.426 0.001 1.568 0.00 0.00 +0.166 C BRANCH 41 42 ATOM 42 O LIG 1 -9.222 1.101 1.138 0.00 0.00 -0.394 OA ATOM 43 H LIG 1 -10.049 0.746 0.767 0.00 0.00 +0.209 HD ENDBRANCH 41 42 ENDBRANCH 35 41 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 9