REMARK Name = BDB039549 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.979 0.496 1.423 0.00 0.00 -0.293 NA ATOM 2 C LIG 1 -2.614 1.754 0.737 0.00 0.00 +0.161 C ATOM 3 C LIG 1 -1.343 1.645 -0.133 0.00 0.00 +0.274 C ATOM 4 F LIG 1 -0.711 2.845 -0.162 0.00 0.00 -0.203 F ATOM 5 F LIG 1 -1.722 1.382 -1.417 0.00 0.00 -0.203 F ATOM 6 C LIG 1 -0.415 0.537 0.359 0.00 0.00 +0.098 C ATOM 7 C LIG 1 0.891 0.395 -0.363 0.00 0.00 +0.010 A ATOM 8 C LIG 1 1.158 0.364 -1.735 0.00 0.00 +0.009 A ATOM 9 C LIG 1 2.474 0.163 -2.165 0.00 0.00 +0.014 A ATOM 10 C LIG 1 3.457 -0.012 -1.197 0.00 0.00 +0.045 A ATOM 11 C LIG 1 4.895 -0.245 -1.369 0.00 0.00 +0.248 C ATOM 12 O LIG 1 5.471 -0.252 -2.440 0.00 0.00 -0.270 OA ATOM 13 N LIG 1 5.428 -0.429 -0.100 0.00 0.00 -0.281 N ATOM 14 C LIG 1 4.445 -0.169 0.946 0.00 0.00 +0.148 C ATOM 15 C LIG 1 3.195 0.018 0.170 0.00 0.00 +0.024 A ATOM 16 C LIG 1 1.908 0.234 0.575 0.00 0.00 +0.130 A ATOM 17 O LIG 1 1.484 0.294 1.871 0.00 0.00 -0.490 OA ATOM 18 C LIG 1 0.160 0.878 1.755 0.00 0.00 +0.246 C ATOM 19 C LIG 1 -1.170 -0.817 0.378 0.00 0.00 +0.036 C ATOM 20 C LIG 1 -2.687 -0.671 0.595 0.00 0.00 +0.086 C ENDROOT BRANCH 13 21 ATOM 21 C LIG 1 6.856 -0.467 0.195 0.00 0.00 +0.163 C ATOM 22 C LIG 1 7.481 0.933 0.102 0.00 0.00 +0.240 C ATOM 23 O LIG 1 6.871 1.970 0.358 0.00 0.00 -0.273 OA ATOM 24 N LIG 1 8.829 0.974 -0.176 0.00 0.00 -0.255 N ATOM 25 H LIG 1 9.245 1.894 -0.204 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 9.693 -0.083 -0.319 0.00 0.00 +0.219 C ATOM 27 O LIG 1 10.902 0.100 -0.433 0.00 0.00 -0.275 OA ATOM 28 C LIG 1 9.093 -1.467 -0.235 0.00 0.00 +0.098 C ATOM 29 C LIG 1 7.634 -1.462 -0.666 0.00 0.00 +0.041 C ENDBRANCH 13 21 BRANCH 1 30 ATOM 30 C LIG 1 -4.322 0.511 2.018 0.00 0.00 +0.119 C BRANCH 30 37 ATOM 31 C LIG 1 -7.617 -2.924 -1.011 0.00 0.00 +0.173 C ATOM 32 N LIG 1 -7.827 -1.496 -1.042 0.00 0.00 -0.267 N ATOM 33 C LIG 1 -7.105 -0.548 -0.358 0.00 0.00 +0.069 A ATOM 34 C LIG 1 -7.680 0.669 -0.711 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -7.167 1.857 -0.168 0.00 0.00 +0.012 A ATOM 36 C LIG 1 -6.082 1.784 0.716 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -5.498 0.555 1.060 0.00 0.00 -0.031 A ATOM 38 C LIG 1 -8.720 0.327 -1.604 0.00 0.00 +0.142 A ATOM 39 C LIG 1 -6.018 -0.638 0.524 0.00 0.00 +0.033 A ATOM 40 N LIG 1 -8.812 -0.989 -1.810 0.00 0.00 -0.179 NA ENDBRANCH 30 37 ENDBRANCH 1 30 TORSDOF 3