REMARK Name = BDB050542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.082 -0.350 0.188 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.059 -0.652 -0.523 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.236 -1.630 -0.719 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.210 0.693 0.832 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.242 0.197 -0.424 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -3.188 -0.359 0.654 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -3.980 0.594 1.248 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -3.930 1.554 0.943 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -3.256 -1.560 0.911 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -5.090 0.245 2.122 0.00 0.00 +0.134 C BRANCH 10 11 ATOM 11 C LIG 1 -6.333 0.171 1.236 0.00 0.00 -0.023 A ATOM 12 C LIG 1 -6.855 -1.081 0.871 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -7.958 -1.170 0.020 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -8.556 -0.011 -0.470 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -8.043 1.238 -0.129 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -6.934 1.331 0.713 0.00 0.00 +0.006 A ENDBRANCH 10 11 BRANCH 10 17 ATOM 17 C LIG 1 -5.186 1.199 3.316 0.00 0.00 -0.023 A ATOM 18 C LIG 1 -4.031 1.812 3.839 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -4.103 2.668 4.942 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -5.328 2.910 5.558 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.476 2.282 5.083 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.404 1.421 3.984 0.00 0.00 +0.006 A ENDBRANCH 10 17 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -2.971 0.344 -1.770 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 -3.538 -0.969 -2.333 0.00 0.00 +0.003 C BRANCH 24 25 ATOM 25 C LIG 1 -4.157 -0.817 -3.730 0.00 0.00 +0.015 C BRANCH 25 26 ATOM 26 C LIG 1 -5.659 -0.516 -3.749 0.00 0.00 +0.077 C BRANCH 26 27 ATOM 27 N LIG 1 -6.002 0.801 -3.231 0.00 0.00 -0.330 NA ATOM 28 H LIG 1 -5.346 1.497 -3.580 0.00 0.00 +0.118 HD ATOM 29 H LIG 1 -5.941 0.803 -2.213 0.00 0.00 +0.118 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 1.230 -1.372 0.067 0.00 0.00 +0.159 C BRANCH 30 32 ATOM 31 C LIG 1 3.688 -1.026 0.077 0.00 0.00 +0.234 C ATOM 32 N LIG 1 2.441 -0.752 0.585 0.00 0.00 -0.302 N ATOM 33 H LIG 1 2.304 0.010 1.244 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 3.877 -1.867 -0.803 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 4.844 -0.234 0.718 0.00 0.00 +0.163 C BRANCH 35 37 ATOM 36 C LIG 1 7.291 -0.623 0.882 0.00 0.00 +0.213 C ATOM 37 N LIG 1 6.101 -0.789 0.221 0.00 0.00 -0.304 N ATOM 38 H LIG 1 6.032 -1.417 -0.575 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 7.398 0.043 1.906 0.00 0.00 -0.276 OA BRANCH 36 41 ATOM 40 C LIG 1 9.764 -1.094 0.925 0.00 0.00 +0.013 C ATOM 41 C LIG 1 8.443 -1.351 0.223 0.00 0.00 +0.092 C ENDBRANCH 36 41 ENDBRANCH 35 37 BRANCH 35 42 ATOM 42 C LIG 1 4.720 1.287 0.512 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 C LIG 1 4.795 1.744 -0.929 0.00 0.00 -0.045 A ATOM 44 C LIG 1 6.040 2.015 -1.519 0.00 0.00 +0.012 A ATOM 45 C LIG 1 6.139 2.437 -2.856 0.00 0.00 -0.018 A ATOM 46 C LIG 1 4.961 2.599 -3.618 0.00 0.00 -0.018 A ATOM 47 C LIG 1 5.059 3.023 -4.954 0.00 0.00 +0.008 A ATOM 48 C LIG 1 6.304 3.277 -5.532 0.00 0.00 +0.001 A ATOM 49 C LIG 1 7.465 3.114 -4.782 0.00 0.00 +0.001 A ATOM 50 C LIG 1 3.718 2.333 -3.022 0.00 0.00 +0.009 A ATOM 51 C LIG 1 7.384 2.700 -3.452 0.00 0.00 +0.008 A ATOM 52 C LIG 1 3.635 1.906 -1.693 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 35 42 ENDBRANCH 31 35 ENDBRANCH 30 32 BRANCH 30 53 ATOM 53 C LIG 1 0.948 -2.766 0.656 0.00 0.00 +0.038 C BRANCH 53 54 ATOM 54 C LIG 1 0.842 -2.978 2.199 0.00 0.00 -0.036 C ATOM 55 C LIG 1 2.150 -2.646 2.937 0.00 0.00 +0.010 C ATOM 56 C LIG 1 -0.300 -2.164 2.825 0.00 0.00 +0.010 C ATOM 57 C LIG 1 0.539 -4.478 2.431 0.00 0.00 +0.010 C ENDBRANCH 53 54 ENDBRANCH 30 53 ENDBRANCH 1 30 TORSDOF 19