REMARK Name = BDB012059 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.178 -1.881 0.031 0.00 0.00 +0.126 A ATOM 2 N LIG 1 -1.841 -1.857 0.135 0.00 0.00 -0.223 NA ATOM 3 C LIG 1 -1.201 -0.700 -0.142 0.00 0.00 +0.125 A ATOM 4 C LIG 1 -1.841 0.473 -0.547 0.00 0.00 +0.035 A ATOM 5 C LIG 1 -3.231 0.428 -0.648 0.00 0.00 +0.016 A ATOM 6 C LIG 1 -3.906 -0.759 -0.357 0.00 0.00 +0.044 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -1.127 1.719 -0.833 0.00 0.00 +0.084 A ATOM 8 N LIG 1 -0.301 1.909 -1.934 0.00 0.00 -0.299 N ATOM 9 C LIG 1 0.173 3.215 -1.864 0.00 0.00 +0.139 A ATOM 10 C LIG 1 1.065 3.649 -2.885 0.00 0.00 +0.050 A ATOM 11 C LIG 1 1.419 2.810 -3.883 0.00 0.00 -0.046 A ATOM 12 C LIG 1 0.885 1.451 -3.933 0.00 0.00 +0.021 A ATOM 13 C LIG 1 2.358 3.209 -4.981 0.00 0.00 +0.044 C ATOM 14 N LIG 1 -0.314 3.853 -0.824 0.00 0.00 -0.227 NA ATOM 15 C LIG 1 0.045 1.037 -2.970 0.00 0.00 +0.093 A ATOM 16 C LIG 1 -1.098 2.937 -0.164 0.00 0.00 +0.099 A BRANCH 16 17 ATOM 17 C LIG 1 -1.799 3.284 1.057 0.00 0.00 +0.021 A ATOM 18 C LIG 1 -2.376 4.545 1.189 0.00 0.00 +0.124 A ATOM 19 N LIG 1 -3.067 4.965 2.279 0.00 0.00 -0.221 NA ATOM 20 C LIG 1 -3.163 4.092 3.302 0.00 0.00 +0.214 A ATOM 21 C LIG 1 -2.607 2.823 3.283 0.00 0.00 +0.068 A ATOM 22 C LIG 1 -1.911 2.416 2.144 0.00 0.00 +0.017 A BRANCH 20 23 ATOM 23 O LIG 1 -3.847 4.441 4.449 0.00 0.00 -0.480 OA ATOM 24 C LIG 1 -4.345 5.774 4.415 0.00 0.00 +0.279 C ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 4 7 BRANCH 1 26 ATOM 25 C LIG 1 -3.355 -4.252 0.734 0.00 0.00 +0.235 C ATOM 26 N LIG 1 -3.901 -3.048 0.307 0.00 0.00 -0.269 N ATOM 27 H LIG 1 -4.905 -2.999 0.224 0.00 0.00 +0.156 HD ATOM 28 O LIG 1 -2.171 -4.487 0.950 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 -4.449 -5.337 0.901 0.00 0.00 +0.137 C ATOM 30 C LIG 1 -3.946 -6.536 1.703 0.00 0.00 +0.034 C BRANCH 29 32 ATOM 31 C LIG 1 -4.114 -6.465 -1.262 0.00 0.00 +0.101 C ATOM 32 N LIG 1 -5.029 -5.704 -0.416 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 -5.295 -4.861 -0.921 0.00 0.00 +0.122 HD ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 1 26 BRANCH 3 34 ATOM 34 C LIG 1 0.218 -0.772 0.026 0.00 0.00 -0.040 C ATOM 35 C LIG 1 1.414 -0.775 0.132 0.00 0.00 -0.059 C BRANCH 35 36 ATOM 36 C LIG 1 2.838 -0.731 0.224 0.00 0.00 +0.026 A ATOM 37 C LIG 1 3.513 0.463 -0.033 0.00 0.00 +0.026 A ATOM 38 C LIG 1 4.912 0.512 0.045 0.00 0.00 -0.000 A ATOM 39 C LIG 1 5.607 1.766 -0.225 0.00 0.00 +0.015 A ATOM 40 C LIG 1 6.940 1.815 -0.156 0.00 0.00 +0.071 A ATOM 41 C LIG 1 7.755 0.626 0.191 0.00 0.00 +0.252 A ATOM 42 N LIG 1 7.073 -0.558 0.451 0.00 0.00 -0.311 N ATOM 43 C LIG 1 7.850 -1.735 0.799 0.00 0.00 +0.152 C ATOM 44 O LIG 1 8.977 0.753 0.229 0.00 0.00 -0.268 OA ATOM 45 C LIG 1 5.647 -0.638 0.383 0.00 0.00 +0.052 A ATOM 46 C LIG 1 4.952 -1.830 0.641 0.00 0.00 +0.027 A ATOM 47 C LIG 1 3.556 -1.875 0.561 0.00 0.00 +0.019 A ENDBRANCH 35 36 ENDBRANCH 3 34 TORSDOF 8