REMARK Name = BDB021542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.710 -1.588 -2.627 0.00 0.00 +0.129 C ATOM 2 N LIG 1 1.389 -1.880 -1.234 0.00 0.00 -0.331 N ATOM 3 C LIG 1 2.005 -1.180 -0.188 0.00 0.00 +0.045 A ATOM 4 C LIG 1 1.513 -1.224 1.137 0.00 0.00 +0.058 A ATOM 5 C LIG 1 2.230 -0.549 2.152 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.392 0.170 1.880 0.00 0.00 +0.046 A ATOM 7 C LIG 1 3.869 0.249 0.582 0.00 0.00 +0.123 A ATOM 8 C LIG 1 0.219 -1.833 1.597 0.00 0.00 +0.249 C ATOM 9 O LIG 1 -0.235 -1.391 2.661 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 -0.492 -2.833 0.927 0.00 0.00 -0.293 N ATOM 11 C LIG 1 -0.153 -3.515 -0.321 0.00 0.00 +0.127 C ATOM 12 C LIG 1 3.178 -0.418 -0.433 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.232 -3.295 -0.896 0.00 0.00 +0.123 C ENDROOT BRANCH 7 14 ATOM 14 O LIG 1 5.009 0.989 0.437 0.00 0.00 -0.487 OA BRANCH 14 15 ATOM 15 C LIG 1 5.536 1.133 -0.883 0.00 0.00 +0.267 C BRANCH 15 16 ATOM 16 C LIG 1 6.789 1.969 -0.861 0.00 0.00 +0.028 A ATOM 17 C LIG 1 7.214 2.594 -2.031 0.00 0.00 +0.148 A ATOM 18 F LIG 1 6.501 2.481 -3.160 0.00 0.00 -0.203 F ATOM 19 C LIG 1 8.386 3.333 -2.023 0.00 0.00 +0.149 A ATOM 20 N LIG 1 9.169 3.484 -0.929 0.00 0.00 -0.260 NA ATOM 21 C LIG 1 8.752 2.864 0.197 0.00 0.00 +0.111 A ATOM 22 C LIG 1 7.593 2.103 0.278 0.00 0.00 +0.029 A ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 7 14 BRANCH 10 23 ATOM 23 C LIG 1 -1.788 -3.220 1.506 0.00 0.00 +0.140 C BRANCH 23 24 ATOM 24 C LIG 1 -2.886 -2.138 1.467 0.00 0.00 +0.146 C BRANCH 24 25 ATOM 25 O LIG 1 -4.141 -2.748 1.820 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 -4.819 -2.121 1.490 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -3.045 -1.485 0.077 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 -4.237 -0.602 0.003 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 -4.042 0.617 0.824 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -5.122 1.663 0.632 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -5.933 1.666 -0.515 0.00 0.00 -0.042 A ATOM 32 C LIG 1 -6.903 2.663 -0.680 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -7.051 3.668 0.275 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.236 3.679 1.405 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.800 0.561 -1.529 0.00 0.00 +0.051 C ATOM 36 C LIG 1 -5.274 2.684 1.582 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -4.477 -0.203 -1.396 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 10 23 TORSDOF 8