REMARK Name = BDB011121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.866 1.644 0.260 0.00 0.00 +0.242 C ATOM 2 N LIG 1 -0.898 2.538 0.679 0.00 0.00 -0.249 N ATOM 3 C LIG 1 0.568 2.455 0.454 0.00 0.00 +0.105 C ATOM 4 C LIG 1 1.134 3.832 0.866 0.00 0.00 +0.063 C ATOM 5 C LIG 1 0.015 4.374 1.692 0.00 0.00 -0.005 A ATOM 6 C LIG 1 0.007 5.508 2.483 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -1.191 5.852 3.100 0.00 0.00 +0.020 A ATOM 8 C LIG 1 -2.309 5.053 2.878 0.00 0.00 +0.113 A ATOM 9 N LIG 1 -2.312 3.948 2.098 0.00 0.00 -0.240 NA ATOM 10 C LIG 1 -1.147 3.628 1.529 0.00 0.00 +0.131 A ATOM 11 O LIG 1 -3.031 1.623 0.672 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -1.467 0.662 -0.876 0.00 0.00 +0.162 C BRANCH 12 14 ATOM 13 C LIG 1 -2.012 -1.571 0.010 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -2.359 -0.495 -0.785 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -3.346 -0.260 -0.783 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 -0.897 -1.702 0.515 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -3.164 -2.574 0.254 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -3.875 -2.160 1.543 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -3.558 -4.973 0.593 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -2.595 -3.935 0.277 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -1.818 -3.948 0.941 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 12 14 BRANCH 12 22 ATOM 22 C LIG 1 -1.540 1.354 -2.258 0.00 0.00 +0.012 C ATOM 23 C LIG 1 -0.931 0.459 -3.343 0.00 0.00 +0.009 C ATOM 24 C LIG 1 -2.957 1.770 -2.667 0.00 0.00 +0.009 C ENDBRANCH 12 22 ENDBRANCH 1 12 BRANCH 3 25 ATOM 25 C LIG 1 1.198 1.329 1.314 0.00 0.00 +0.130 C BRANCH 25 26 ATOM 26 N LIG 1 2.599 1.072 1.036 0.00 0.00 -0.279 N ATOM 27 H LIG 1 3.190 0.769 1.800 0.00 0.00 +0.152 HD ATOM 28 C LIG 1 2.996 0.557 -0.164 0.00 0.00 +0.401 C ATOM 29 O LIG 1 2.321 0.554 -1.182 0.00 0.00 -0.226 OA BRANCH 28 30 ATOM 30 O LIG 1 4.239 0.045 -0.031 0.00 0.00 -0.446 OA BRANCH 30 31 ATOM 31 C LIG 1 4.748 -0.652 -1.175 0.00 0.00 +0.269 C BRANCH 31 32 ATOM 32 C LIG 1 4.619 -2.136 -0.945 0.00 0.00 -0.010 A ATOM 33 C LIG 1 3.399 -2.784 -1.185 0.00 0.00 +0.007 A ATOM 34 C LIG 1 3.265 -4.153 -0.950 0.00 0.00 +0.000 A ATOM 35 C LIG 1 4.348 -4.888 -0.471 0.00 0.00 +0.000 A ATOM 36 C LIG 1 5.564 -4.253 -0.222 0.00 0.00 +0.000 A ATOM 37 C LIG 1 5.699 -2.882 -0.453 0.00 0.00 +0.007 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 25 26 ENDBRANCH 3 25 TORSDOF 10