REMARK Name = BDB041555 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.950 1.857 0.433 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -2.620 1.784 0.586 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.993 0.613 0.333 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -2.697 -0.521 -0.067 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -4.096 -0.506 -0.211 0.00 0.00 -0.030 A ATOM 6 C LIG 1 -4.695 0.738 0.065 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.594 0.601 0.490 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.270 -0.480 0.364 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.046 -1.651 0.119 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.624 0.036 0.608 0.00 0.00 +0.043 A ATOM 11 C LIG 1 2.828 -0.641 0.584 0.00 0.00 +0.018 A ATOM 12 C LIG 1 3.999 0.085 0.850 0.00 0.00 -0.032 A ATOM 13 C LIG 1 3.913 1.470 1.134 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.677 2.146 1.157 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.535 1.397 0.886 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.103 1.827 0.835 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.584 3.619 1.450 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.776 4.191 1.770 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.098 4.323 0.392 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.746 3.884 2.490 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.346 -0.614 0.834 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 5.661 -1.213 -0.470 0.00 0.00 -0.298 NA ATOM 23 C LIG 1 6.775 -2.171 -0.379 0.00 0.00 +0.088 C ATOM 24 C LIG 1 8.153 -1.514 -0.183 0.00 0.00 +0.000 C ATOM 25 C LIG 1 9.257 -2.571 -0.164 0.00 0.00 +0.009 C ATOM 26 C LIG 1 8.414 -0.480 -1.284 0.00 0.00 +0.006 C ATOM 27 C LIG 1 7.255 0.505 -1.394 0.00 0.00 +0.016 C ATOM 28 C LIG 1 5.916 -0.225 -1.529 0.00 0.00 +0.085 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 -5.006 -1.815 -0.663 0.00 0.00 +0.049 C ATOM 30 C LIG 1 -6.274 -2.053 0.212 0.00 0.00 +0.174 C ATOM 31 O LIG 1 -7.101 -1.343 -0.747 0.00 0.00 -0.378 OA ATOM 32 C LIG 1 -6.072 -1.510 -1.763 0.00 0.00 +0.174 C BRANCH 29 33 ATOM 33 C LIG 1 -4.119 -3.052 -0.896 0.00 0.00 +0.092 C BRANCH 33 34 ATOM 34 C LIG 1 -4.812 -4.322 -1.259 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -4.954 -5.415 -0.442 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -4.488 -5.574 0.909 0.00 0.00 +0.151 C ATOM 37 C LIG 1 -5.627 -6.348 -1.169 0.00 0.00 +0.224 A ATOM 38 N LIG 1 -5.877 -5.873 -2.365 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -5.353 -4.605 -2.427 0.00 0.00 -0.135 NA ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 5 29 BRANCH 1 40 ATOM 40 N LIG 1 -4.642 3.038 0.714 0.00 0.00 -0.325 N ATOM 41 H LIG 1 -5.348 3.198 -0.002 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 C LIG 1 -3.927 4.279 1.068 0.00 0.00 +0.085 C BRANCH 42 44 ATOM 43 C LIG 1 -3.839 5.093 -1.359 0.00 0.00 +0.006 C ATOM 44 C LIG 1 -3.053 4.820 -0.083 0.00 0.00 +0.020 C ENDBRANCH 42 44 BRANCH 42 45 ATOM 45 C LIG 1 -3.157 4.135 2.394 0.00 0.00 +0.140 C BRANCH 45 46 ATOM 46 C LIG 1 -2.892 5.448 2.996 0.00 0.00 +0.064 C ATOM 47 N LIG 1 -2.684 6.490 3.461 0.00 0.00 -0.197 NA ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 12