REMARK Name = BDB033843 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.013 0.129 0.124 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.086 -0.260 0.862 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.248 0.246 1.726 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.154 -0.144 -1.065 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.294 -0.774 0.225 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -3.351 0.356 0.238 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -4.561 0.021 -0.335 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -4.522 -0.722 -1.018 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -3.119 1.452 0.748 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -5.584 1.031 -0.591 0.00 0.00 +0.134 C BRANCH 10 11 ATOM 11 C LIG 1 -6.688 0.415 -1.450 0.00 0.00 -0.023 A ATOM 12 C LIG 1 -6.961 0.932 -2.731 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -7.955 0.364 -3.531 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -8.686 -0.717 -3.053 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -9.637 -1.262 -3.822 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -8.440 -1.245 -1.791 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -7.444 -0.682 -0.991 0.00 0.00 +0.008 A ENDBRANCH 10 11 BRANCH 10 18 ATOM 18 C LIG 1 -6.147 1.707 0.658 0.00 0.00 -0.023 A ATOM 19 C LIG 1 -6.287 1.031 1.886 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -6.801 1.689 3.007 0.00 0.00 +0.038 A ATOM 21 C LIG 1 -7.191 3.018 2.901 0.00 0.00 +0.123 A ATOM 22 F LIG 1 -7.662 3.663 3.979 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -7.088 3.700 1.694 0.00 0.00 +0.038 A ATOM 24 C LIG 1 -6.564 3.050 0.577 0.00 0.00 +0.008 A ENDBRANCH 10 18 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 25 ATOM 25 C LIG 1 -2.784 -2.054 0.917 0.00 0.00 +0.032 C BRANCH 25 26 ATOM 26 C LIG 1 -3.079 -1.889 2.415 0.00 0.00 +0.003 C BRANCH 26 27 ATOM 27 C LIG 1 -3.676 -3.170 3.003 0.00 0.00 +0.015 C BRANCH 27 28 ATOM 28 C LIG 1 -3.912 -3.026 4.507 0.00 0.00 +0.077 C BRANCH 28 29 ATOM 29 N LIG 1 -4.537 -4.226 5.054 0.00 0.00 -0.330 NA ATOM 30 H LIG 1 -5.440 -4.380 4.609 0.00 0.00 +0.118 HD ATOM 31 H LIG 1 -3.967 -5.045 4.838 0.00 0.00 +0.118 HD ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 5 25 ENDBRANCH 2 5 BRANCH 1 32 ATOM 32 C LIG 1 1.036 0.973 0.918 0.00 0.00 +0.162 C BRANCH 32 34 ATOM 33 C LIG 1 3.280 -0.001 0.580 0.00 0.00 +0.234 C ATOM 34 N LIG 1 2.321 0.927 0.230 0.00 0.00 -0.302 N ATOM 35 H LIG 1 2.322 1.255 -0.728 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 3.161 -0.763 1.539 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 4.502 -0.035 -0.355 0.00 0.00 +0.163 C BRANCH 37 39 ATOM 38 C LIG 1 6.495 0.414 1.030 0.00 0.00 +0.213 C ATOM 39 N LIG 1 5.648 -0.495 0.430 0.00 0.00 -0.304 N ATOM 40 H LIG 1 5.526 -1.382 0.903 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 6.427 1.623 0.850 0.00 0.00 -0.276 OA BRANCH 38 43 ATOM 42 C LIG 1 8.478 0.734 2.566 0.00 0.00 +0.013 C ATOM 43 C LIG 1 7.527 -0.256 1.915 0.00 0.00 +0.092 C ENDBRANCH 38 43 ENDBRANCH 37 39 BRANCH 37 44 ATOM 44 C LIG 1 4.202 -0.975 -1.532 0.00 0.00 +0.067 C BRANCH 44 45 ATOM 45 C LIG 1 5.331 -1.051 -2.537 0.00 0.00 -0.045 A ATOM 46 C LIG 1 5.969 -2.274 -2.798 0.00 0.00 +0.012 A ATOM 47 C LIG 1 7.052 -2.355 -3.694 0.00 0.00 -0.018 A ATOM 48 C LIG 1 7.494 -1.186 -4.350 0.00 0.00 -0.018 A ATOM 49 C LIG 1 8.587 -1.259 -5.229 0.00 0.00 +0.008 A ATOM 50 C LIG 1 9.232 -2.473 -5.466 0.00 0.00 +0.001 A ATOM 51 C LIG 1 8.790 -3.631 -4.829 0.00 0.00 +0.001 A ATOM 52 C LIG 1 6.839 0.028 -4.104 0.00 0.00 +0.009 A ATOM 53 C LIG 1 7.708 -3.572 -3.948 0.00 0.00 +0.008 A ATOM 54 C LIG 1 5.766 0.094 -3.212 0.00 0.00 +0.004 A ENDBRANCH 44 45 ENDBRANCH 37 44 ENDBRANCH 33 37 ENDBRANCH 32 34 BRANCH 32 55 ATOM 55 C LIG 1 0.527 2.420 1.130 0.00 0.00 +0.015 C ATOM 56 C LIG 1 1.415 3.139 2.157 0.00 0.00 +0.010 C BRANCH 55 57 ATOM 57 C LIG 1 0.430 3.221 -0.187 0.00 0.00 +0.002 C ATOM 58 C LIG 1 -0.344 4.525 -0.035 0.00 0.00 +0.004 C ENDBRANCH 55 57 ENDBRANCH 32 55 ENDBRANCH 1 32 TORSDOF 19