REMARK Name = BDB047452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.457 3.913 -1.775 0.00 0.00 +0.216 A ATOM 2 N LIG 1 -0.147 2.819 -1.267 0.00 0.00 -0.194 NA ATOM 3 C LIG 1 0.665 1.746 -1.121 0.00 0.00 +0.153 A ATOM 4 C LIG 1 2.015 1.711 -1.455 0.00 0.00 +0.063 A ATOM 5 C LIG 1 2.472 0.417 -1.144 0.00 0.00 +0.170 A ATOM 6 C LIG 1 1.420 -0.337 -0.650 0.00 0.00 +0.176 A ATOM 7 C LIG 1 2.603 2.877 -1.973 0.00 0.00 +0.020 A ATOM 8 N LIG 1 0.282 0.475 -0.679 0.00 0.00 -0.285 N ATOM 9 C LIG 1 1.793 3.998 -2.131 0.00 0.00 +0.068 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -1.052 0.085 -0.329 0.00 0.00 +0.049 A ATOM 11 C LIG 1 -1.936 1.007 0.236 0.00 0.00 +0.026 A ATOM 12 C LIG 1 -3.233 0.620 0.596 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -3.696 -0.693 0.398 0.00 0.00 -0.042 A ATOM 14 C LIG 1 -2.801 -1.601 -0.185 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -1.500 -1.222 -0.547 0.00 0.00 +0.026 A BRANCH 13 16 ATOM 16 C LIG 1 -5.128 -1.079 0.805 0.00 0.00 -0.013 C ATOM 17 C LIG 1 -6.141 -0.215 0.022 0.00 0.00 +0.015 C ATOM 18 C LIG 1 -5.479 -2.558 0.528 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -5.320 -0.841 2.318 0.00 0.00 +0.015 C ENDBRANCH 13 16 ENDBRANCH 8 10 BRANCH 1 21 ATOM 20 C LIG 1 -1.664 4.908 -1.677 0.00 0.00 +0.279 C ATOM 21 O LIG 1 -0.279 5.070 -1.966 0.00 0.00 -0.480 OA ENDBRANCH 1 21 BRANCH 6 22 ATOM 22 C LIG 1 1.499 -1.700 -0.199 0.00 0.00 +0.358 C ATOM 23 O LIG 1 1.910 -2.642 -0.857 0.00 0.00 -0.243 OA BRANCH 22 24 ATOM 24 O LIG 1 1.086 -1.839 1.084 0.00 0.00 -0.476 OA ATOM 25 H LIG 1 0.816 -1.005 1.512 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 6 22 BRANCH 5 26 ATOM 26 O LIG 1 3.744 -0.014 -1.314 0.00 0.00 -0.453 OA BRANCH 26 27 ATOM 27 C LIG 1 4.456 -0.478 -0.234 0.00 0.00 +0.129 A ATOM 28 C LIG 1 5.133 -1.689 -0.384 0.00 0.00 +0.058 A ATOM 29 C LIG 1 5.891 -2.210 0.674 0.00 0.00 +0.058 A ATOM 30 C LIG 1 5.958 -1.491 1.879 0.00 0.00 +0.012 A ATOM 31 C LIG 1 5.295 -0.270 2.018 0.00 0.00 +0.004 A ATOM 32 C LIG 1 4.547 0.242 0.959 0.00 0.00 +0.046 A BRANCH 29 33 ATOM 33 C LIG 1 6.598 -3.535 0.537 0.00 0.00 +0.418 C ATOM 34 F LIG 1 6.818 -3.904 -0.755 0.00 0.00 -0.166 F ATOM 35 F LIG 1 7.825 -3.537 1.133 0.00 0.00 -0.166 F ATOM 36 F LIG 1 5.907 -4.558 1.111 0.00 0.00 -0.166 F ENDBRANCH 29 33 ENDBRANCH 26 27 ENDBRANCH 5 26 TORSDOF 8