REMARK Name = BDB031025 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.247 -0.756 1.405 0.00 0.00 +0.221 A ATOM 2 N LIG 1 -1.570 -0.648 1.191 0.00 0.00 -0.211 NA ATOM 3 C LIG 1 -2.369 -1.716 1.457 0.00 0.00 +0.111 A ATOM 4 C LIG 1 -1.839 -2.900 1.926 0.00 0.00 +0.167 A ATOM 5 F LIG 1 -2.578 -3.988 2.178 0.00 0.00 -0.202 F ATOM 6 C LIG 1 -0.481 -2.929 2.111 0.00 0.00 +0.155 A ATOM 7 N LIG 1 0.329 -1.880 1.861 0.00 0.00 -0.220 NA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -3.811 -1.503 1.196 0.00 0.00 +0.005 A ATOM 9 C LIG 1 -4.221 -0.640 0.158 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -5.592 -0.438 -0.086 0.00 0.00 +0.041 A ATOM 11 C LIG 1 -6.575 -1.065 0.674 0.00 0.00 +0.080 A ATOM 12 N LIG 1 -7.879 -0.773 0.320 0.00 0.00 -0.225 NA ATOM 13 C LIG 1 -7.901 0.064 -0.692 0.00 0.00 +0.162 A ATOM 14 C LIG 1 -6.173 -1.920 1.716 0.00 0.00 +0.029 A ATOM 15 S LIG 1 -6.351 0.543 -1.276 0.00 0.00 -0.052 S ATOM 16 C LIG 1 -4.807 -2.126 1.965 0.00 0.00 +0.012 A BRANCH 13 17 ATOM 17 N LIG 1 -9.046 0.544 -1.274 0.00 0.00 -0.310 N BRANCH 17 18 ATOM 18 C LIG 1 -9.843 1.404 -0.371 0.00 0.00 +0.103 C ATOM 19 C LIG 1 -9.149 2.731 -0.094 0.00 0.00 +0.024 C ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -9.874 -0.514 -1.893 0.00 0.00 +0.103 C ATOM 21 C LIG 1 -9.204 -1.108 -3.126 0.00 0.00 +0.024 C ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 3 8 BRANCH 1 22 ATOM 22 N LIG 1 0.493 0.375 1.119 0.00 0.00 -0.268 N ATOM 23 H LIG 1 -0.081 1.136 0.792 0.00 0.00 +0.156 HD BRANCH 22 27 ATOM 24 C LIG 1 4.456 1.575 1.231 0.00 0.00 +0.055 A ATOM 25 C LIG 1 3.410 2.389 0.842 0.00 0.00 +0.126 A ATOM 26 N LIG 1 2.118 1.977 0.800 0.00 0.00 -0.239 NA ATOM 27 C LIG 1 1.831 0.712 1.192 0.00 0.00 +0.125 A ATOM 28 C LIG 1 2.836 -0.150 1.627 0.00 0.00 +0.044 A ATOM 29 C LIG 1 4.163 0.285 1.655 0.00 0.00 +0.018 A BRANCH 24 34 ATOM 30 N LIG 1 8.930 0.621 -1.398 0.00 0.00 -0.300 NA ATOM 31 C LIG 1 9.049 1.873 -0.617 0.00 0.00 +0.103 C ATOM 32 C LIG 1 8.187 1.925 0.658 0.00 0.00 +0.123 C ATOM 33 N LIG 1 6.790 1.552 0.422 0.00 0.00 -0.295 N ATOM 34 C LIG 1 5.822 2.117 1.250 0.00 0.00 +0.248 C ATOM 35 O LIG 1 6.035 3.064 2.002 0.00 0.00 -0.270 OA ATOM 36 C LIG 1 6.574 0.393 -0.453 0.00 0.00 +0.123 C ATOM 37 C LIG 1 7.500 0.392 -1.686 0.00 0.00 +0.103 C BRANCH 30 39 ATOM 38 C LIG 1 9.720 -1.735 -1.594 0.00 0.00 +0.020 C ATOM 39 C LIG 1 9.582 -0.501 -0.708 0.00 0.00 +0.081 C ENDBRANCH 30 39 ENDBRANCH 24 34 ENDBRANCH 22 27 ENDBRANCH 1 22 TORSDOF 8