REMARK Name = BDB035061 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.699 0.117 3.148 0.00 0.00 +0.081 S ATOM 2 O LIG 1 -1.794 -0.584 2.506 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -0.443 -0.035 4.567 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 1.055 -1.654 2.003 0.00 0.00 +0.151 A ATOM 5 C LIG 1 0.820 -0.299 2.317 0.00 0.00 +0.191 A ATOM 6 C LIG 1 1.769 0.674 1.970 0.00 0.00 +0.151 A ATOM 7 C LIG 1 2.945 0.296 1.310 0.00 0.00 +0.064 A ATOM 8 C LIG 1 3.164 -1.036 0.972 0.00 0.00 +0.032 A ATOM 9 C LIG 1 2.226 -2.008 1.320 0.00 0.00 +0.064 A BRANCH 4 11 ATOM 10 C LIG 1 0.293 -3.930 2.050 0.00 0.00 +0.277 C ATOM 11 O LIG 1 0.124 -2.567 2.417 0.00 0.00 -0.493 OA ENDBRANCH 4 11 BRANCH 6 12 ATOM 12 O LIG 1 1.628 1.977 2.368 0.00 0.00 -0.493 OA ATOM 13 C LIG 1 1.669 2.894 1.272 0.00 0.00 +0.277 C ENDBRANCH 6 12 BRANCH 8 14 ATOM 14 C LIG 1 4.364 -1.412 0.290 0.00 0.00 -0.066 C ATOM 15 C LIG 1 5.372 -1.725 -0.283 0.00 0.00 -0.093 C BRANCH 15 16 ATOM 16 C LIG 1 6.586 -2.100 -0.971 0.00 0.00 +0.075 C ATOM 17 C LIG 1 6.490 -2.175 -2.513 0.00 0.00 +0.092 C ATOM 18 C LIG 1 7.914 -1.579 -2.560 0.00 0.00 +0.251 C ATOM 19 F LIG 1 8.149 -0.693 -3.552 0.00 0.00 -0.206 F ATOM 20 F LIG 1 8.918 -2.485 -2.595 0.00 0.00 -0.206 F ATOM 21 C LIG 1 7.623 -0.971 -1.170 0.00 0.00 +0.092 C ENDBRANCH 15 16 ENDBRANCH 8 14 ENDBRANCH 1 5 BRANCH 1 22 ATOM 22 N LIG 1 -0.931 1.773 2.917 0.00 0.00 -0.196 N ATOM 23 H LIG 1 -0.722 2.224 3.808 0.00 0.00 +0.175 HD BRANCH 22 24 ATOM 24 C LIG 1 -2.126 2.242 2.382 0.00 0.00 +0.192 A ATOM 25 C LIG 1 -2.660 2.051 1.080 0.00 0.00 +0.106 A ATOM 26 C LIG 1 -3.841 2.774 1.116 0.00 0.00 +0.173 A ATOM 27 C LIG 1 -4.744 2.886 0.060 0.00 0.00 +0.055 A ATOM 28 C LIG 1 -4.400 2.236 -1.135 0.00 0.00 -0.019 A ATOM 29 C LIG 1 -3.191 1.521 -1.219 0.00 0.00 +0.052 A ATOM 30 O LIG 1 -3.974 3.373 2.328 0.00 0.00 -0.353 OA ATOM 31 C LIG 1 -2.319 1.397 -0.119 0.00 0.00 +0.135 A ATOM 32 N LIG 1 -2.874 3.076 3.111 0.00 0.00 -0.060 NA BRANCH 31 33 ATOM 33 O LIG 1 -1.123 0.727 -0.220 0.00 0.00 -0.494 OA ATOM 34 C LIG 1 -1.270 -0.573 -0.795 0.00 0.00 +0.277 C ENDBRANCH 31 33 BRANCH 28 35 ATOM 35 C LIG 1 -5.313 2.325 -2.337 0.00 0.00 +0.178 C BRANCH 35 36 ATOM 36 N LIG 1 -5.852 1.022 -2.702 0.00 0.00 -0.267 N ATOM 37 N LIG 1 -5.315 0.331 -3.732 0.00 0.00 -0.179 NA ATOM 38 C LIG 1 -6.055 -0.780 -3.784 0.00 0.00 +0.134 A ATOM 39 C LIG 1 -7.064 -0.801 -2.805 0.00 0.00 +0.041 A ATOM 40 C LIG 1 -6.912 0.382 -2.121 0.00 0.00 +0.108 A ENDBRANCH 35 36 ENDBRANCH 28 35 ENDBRANCH 22 24 ENDBRANCH 1 22 TORSDOF 10