REMARK Name = BDB042039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.145 -0.608 -0.491 0.00 0.00 -0.282 N ATOM 2 C LIG 1 4.983 -1.376 0.654 0.00 0.00 +0.248 C ATOM 3 O LIG 1 5.837 -1.868 1.364 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.539 -1.485 0.890 0.00 0.00 +0.044 A ATOM 5 C LIG 1 2.861 -2.193 1.861 0.00 0.00 +0.014 A ATOM 6 C LIG 1 1.464 -2.117 1.857 0.00 0.00 +0.007 A ATOM 7 C LIG 1 0.772 -1.339 0.895 0.00 0.00 -0.009 A ATOM 8 C LIG 1 1.516 -0.636 -0.068 0.00 0.00 +0.132 A ATOM 9 F LIG 1 0.907 0.111 -0.996 0.00 0.00 -0.205 F ATOM 10 C LIG 1 2.891 -0.713 -0.065 0.00 0.00 +0.017 A ATOM 11 C LIG 1 3.879 -0.051 -0.955 0.00 0.00 +0.147 C ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 10.380 1.098 -0.688 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 9.219 0.699 -0.721 0.00 0.00 +0.219 C ATOM 14 N LIG 1 8.231 1.342 -0.020 0.00 0.00 -0.255 N ATOM 15 H LIG 1 8.525 2.129 0.541 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 6.876 1.101 -0.052 0.00 0.00 +0.240 C ATOM 17 O LIG 1 6.097 1.857 0.526 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 6.422 -0.066 -0.943 0.00 0.00 +0.163 C ATOM 19 C LIG 1 7.528 -1.114 -1.060 0.00 0.00 +0.041 C ATOM 20 C LIG 1 8.790 -0.457 -1.595 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 7 21 ATOM 21 C LIG 1 -0.747 -1.291 0.930 0.00 0.00 +0.024 C ATOM 22 C LIG 1 -1.322 0.128 1.105 0.00 0.00 +0.023 C ATOM 23 C LIG 1 -2.083 0.620 -0.128 0.00 0.00 +0.086 C ATOM 24 N LIG 1 -3.115 -0.299 -0.608 0.00 0.00 -0.292 NA ATOM 25 C LIG 1 -2.860 -1.715 -0.352 0.00 0.00 +0.086 C ATOM 26 C LIG 1 -1.366 -2.023 -0.272 0.00 0.00 +0.023 C BRANCH 24 27 ATOM 27 C LIG 1 -4.530 0.105 -0.425 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 C LIG 1 -4.935 0.257 1.051 0.00 0.00 -0.026 A ATOM 29 C LIG 1 -4.704 1.440 1.774 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -5.077 1.548 3.115 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -5.691 0.475 3.757 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -5.934 -0.704 3.058 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -5.562 -0.812 1.716 0.00 0.00 +0.005 A ENDBRANCH 27 28 BRANCH 27 34 ATOM 34 C LIG 1 -4.978 1.264 -1.342 0.00 0.00 -0.026 A ATOM 35 C LIG 1 -6.227 1.887 -1.148 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -6.670 2.905 -1.996 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.885 3.308 -3.071 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -4.664 2.683 -3.307 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -4.221 1.665 -2.458 0.00 0.00 +0.005 A ENDBRANCH 27 34 ENDBRANCH 24 27 ENDBRANCH 7 21 TORSDOF 5