REMARK Name = BDB035276 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.550 -1.215 -1.871 0.00 0.00 -0.012 A ATOM 2 C LIG 1 2.235 -0.762 -2.039 0.00 0.00 +0.055 A ATOM 3 C LIG 1 1.181 -1.405 -1.391 0.00 0.00 +0.141 A ATOM 4 N LIG 1 1.421 -2.472 -0.603 0.00 0.00 -0.234 NA ATOM 5 C LIG 1 2.680 -2.935 -0.421 0.00 0.00 +0.047 A ATOM 6 C LIG 1 3.757 -2.332 -1.059 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.174 -0.953 -1.564 0.00 0.00 -0.266 N ATOM 8 C LIG 1 -1.111 -1.231 -0.521 0.00 0.00 +0.281 A ATOM 9 O LIG 1 -0.870 -1.743 0.569 0.00 0.00 -0.265 OA ATOM 10 C LIG 1 -2.453 -0.782 -0.822 0.00 0.00 +0.113 A ATOM 11 C LIG 1 -2.837 -0.115 -1.961 0.00 0.00 +0.010 A ATOM 12 C LIG 1 -4.220 0.148 -1.872 0.00 0.00 +0.033 A ATOM 13 C LIG 1 -4.652 -0.359 -0.657 0.00 0.00 +0.031 A ATOM 14 C LIG 1 -1.849 0.159 -2.954 0.00 0.00 -0.018 A ATOM 15 N LIG 1 -3.560 -0.923 -0.030 0.00 0.00 -0.353 N ATOM 16 H LIG 1 -3.573 -1.345 0.891 0.00 0.00 +0.166 HD ATOM 17 C LIG 1 -0.587 -0.276 -2.730 0.00 0.00 +0.100 A BRANCH 14 18 ATOM 18 C LIG 1 -2.289 0.835 -4.189 0.00 0.00 +0.021 C ATOM 19 C LIG 1 -2.742 2.275 -4.128 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -1.447 1.932 -4.799 0.00 0.00 +0.009 C ENDBRANCH 14 18 BRANCH 13 21 ATOM 21 C LIG 1 -6.006 -0.379 -0.025 0.00 0.00 +0.137 C BRANCH 21 22 ATOM 22 N LIG 1 -5.934 -0.077 1.412 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 -7.163 -0.477 2.116 0.00 0.00 +0.088 C ATOM 24 C LIG 1 -8.377 0.422 1.824 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -9.589 -0.028 2.638 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -8.040 1.887 2.123 0.00 0.00 +0.006 C ATOM 27 C LIG 1 -6.759 2.308 1.410 0.00 0.00 +0.016 C ATOM 28 C LIG 1 -5.614 1.333 1.693 0.00 0.00 +0.085 C ENDBRANCH 21 22 ENDBRANCH 13 21 ENDBRANCH 3 7 BRANCH 1 30 ATOM 29 C LIG 1 5.764 0.038 -1.803 0.00 0.00 +0.047 A ATOM 30 C LIG 1 4.680 -0.524 -2.518 0.00 0.00 -0.005 A ATOM 31 C LIG 1 4.713 -0.447 -3.926 0.00 0.00 +0.012 A ATOM 32 C LIG 1 5.785 0.151 -4.593 0.00 0.00 +0.039 A ATOM 33 C LIG 1 6.842 0.674 -3.863 0.00 0.00 +0.124 A ATOM 34 F LIG 1 7.871 1.239 -4.507 0.00 0.00 -0.205 F ATOM 35 C LIG 1 6.848 0.619 -2.478 0.00 0.00 +0.052 A BRANCH 29 38 ATOM 36 N LIG 1 4.753 0.518 0.355 0.00 0.00 -0.309 N ATOM 37 H LIG 1 3.946 0.855 -0.154 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 5.852 0.040 -0.321 0.00 0.00 +0.245 C ATOM 39 O LIG 1 6.882 -0.333 0.227 0.00 0.00 -0.270 OA BRANCH 36 40 ATOM 40 C LIG 1 4.705 0.541 1.804 0.00 0.00 +0.132 C BRANCH 40 41 ATOM 41 C LIG 1 5.538 1.673 2.411 0.00 0.00 +0.178 C BRANCH 41 42 ATOM 42 O LIG 1 5.338 1.760 3.824 0.00 0.00 -0.378 OA BRANCH 42 44 ATOM 43 C LIG 1 7.520 1.508 4.848 0.00 0.00 +0.034 C ATOM 44 C LIG 1 6.166 0.876 4.578 0.00 0.00 +0.156 C ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 36 40 ENDBRANCH 29 38 ENDBRANCH 1 30 BRANCH 5 45 ATOM 45 C LIG 1 2.886 -4.125 0.484 0.00 0.00 +0.038 C ATOM 46 C LIG 1 2.167 -4.190 1.812 0.00 0.00 +0.010 C ATOM 47 C LIG 1 3.649 -3.967 1.780 0.00 0.00 +0.010 C ENDBRANCH 5 45 TORSDOF 11