REMARK Name = BDB032147 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.689 -0.557 0.264 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -3.850 0.450 -0.193 0.00 0.00 +0.248 C ATOM 3 O LIG 1 -3.776 0.926 -1.308 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -3.049 0.887 0.956 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -3.498 0.196 2.075 0.00 0.00 +0.017 A ATOM 6 C LIG 1 -2.913 0.428 3.297 0.00 0.00 +0.129 A ATOM 7 C LIG 1 -1.876 1.357 3.395 0.00 0.00 +0.045 A ATOM 8 C LIG 1 -1.427 2.064 2.255 0.00 0.00 -0.007 A ATOM 9 F LIG 1 -3.330 -0.230 4.385 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -2.025 1.817 1.009 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -4.615 -0.713 1.711 0.00 0.00 +0.147 C ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 -8.693 -1.276 -3.453 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -7.789 -1.191 -2.627 0.00 0.00 +0.219 C ATOM 14 N LIG 1 -7.825 -0.242 -1.636 0.00 0.00 -0.255 N ATOM 15 H LIG 1 -8.612 0.392 -1.658 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 -6.974 -0.107 -0.563 0.00 0.00 +0.240 C ATOM 17 O LIG 1 -7.224 0.703 0.330 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 -5.806 -1.103 -0.501 0.00 0.00 +0.163 C ATOM 19 C LIG 1 -5.422 -1.568 -1.905 0.00 0.00 +0.041 C ATOM 20 C LIG 1 -6.641 -2.172 -2.586 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 8 21 ATOM 21 C LIG 1 -0.295 3.053 2.376 0.00 0.00 +0.269 C BRANCH 21 22 ATOM 22 O LIG 1 0.930 2.352 2.623 0.00 0.00 -0.445 OA BRANCH 22 23 ATOM 23 C LIG 1 1.667 2.056 1.522 0.00 0.00 +0.405 C ATOM 24 N LIG 1 2.781 1.379 1.927 0.00 0.00 -0.250 N ATOM 25 H LIG 1 2.836 1.237 2.926 0.00 0.00 +0.158 HD ATOM 26 O LIG 1 1.358 2.360 0.381 0.00 0.00 -0.226 OA BRANCH 24 27 ATOM 27 C LIG 1 3.816 0.871 1.124 0.00 0.00 +0.055 A ATOM 28 C LIG 1 3.877 0.972 -0.260 0.00 0.00 +0.134 A ATOM 29 N LIG 1 4.889 0.471 -1.016 0.00 0.00 -0.253 NA ATOM 30 C LIG 1 5.904 -0.179 -0.391 0.00 0.00 +0.074 A ATOM 31 C LIG 1 5.919 -0.312 0.997 0.00 0.00 +0.030 A ATOM 32 C LIG 1 4.868 0.213 1.754 0.00 0.00 +0.027 A BRANCH 30 33 ATOM 33 C LIG 1 6.970 -0.693 -1.274 0.00 0.00 +0.036 A ATOM 34 C LIG 1 7.732 -1.832 -0.970 0.00 0.00 +0.133 A ATOM 35 F LIG 1 7.504 -2.529 0.155 0.00 0.00 -0.205 F ATOM 36 C LIG 1 8.738 -2.300 -1.818 0.00 0.00 +0.039 A ATOM 37 C LIG 1 9.009 -1.636 -3.010 0.00 0.00 +0.003 A ATOM 38 C LIG 1 8.268 -0.508 -3.349 0.00 0.00 +0.001 A ATOM 39 C LIG 1 7.262 -0.047 -2.493 0.00 0.00 +0.013 A ENDBRANCH 30 33 ENDBRANCH 24 27 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 8 21 TORSDOF 6