REMARK Name = BDB008168 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.592 1.252 0.624 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.000 -0.704 1.116 0.00 0.00 +0.238 C ATOM 3 N LIG 1 1.895 0.601 0.661 0.00 0.00 -0.302 N ATOM 4 H LIG 1 2.568 0.895 -0.039 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.048 -1.305 1.618 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 3.385 -1.362 0.880 0.00 0.00 +0.189 C BRANCH 6 7 ATOM 7 C LIG 1 3.590 -1.764 -0.571 0.00 0.00 -0.018 A ATOM 8 C LIG 1 4.867 -1.642 -1.144 0.00 0.00 +0.006 A ATOM 9 C LIG 1 5.091 -2.013 -2.471 0.00 0.00 +0.000 A ATOM 10 C LIG 1 4.046 -2.521 -3.239 0.00 0.00 +0.000 A ATOM 11 C LIG 1 2.778 -2.666 -2.680 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.552 -2.298 -1.352 0.00 0.00 +0.006 A ENDBRANCH 6 7 BRANCH 6 15 ATOM 13 C LIG 1 3.842 -3.639 3.859 0.00 0.00 +0.109 C ATOM 14 C LIG 1 3.984 -2.400 3.016 0.00 0.00 +0.211 C ATOM 15 N LIG 1 3.507 -2.533 1.735 0.00 0.00 -0.301 N ATOM 16 H LIG 1 2.832 -3.267 1.566 0.00 0.00 +0.150 HD ATOM 17 O LIG 1 4.483 -1.367 3.451 0.00 0.00 -0.276 OA ENDBRANCH 6 15 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 -0.082 0.840 -0.702 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -0.853 -0.306 -0.611 0.00 0.00 -0.302 N ATOM 20 H LIG 1 -0.961 -0.670 0.335 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 0.080 1.451 -1.756 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -2.062 -0.368 -1.433 0.00 0.00 +0.161 C BRANCH 22 23 ATOM 23 C LIG 1 -3.081 0.510 -0.673 0.00 0.00 +0.231 C ATOM 24 O LIG 1 -3.116 0.574 0.557 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 -3.933 1.256 -1.431 0.00 0.00 -0.328 N ATOM 26 H LIG 1 -3.630 1.558 -2.347 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 -4.391 2.008 -0.899 0.00 0.00 +0.145 HD ENDBRANCH 22 23 BRANCH 22 28 ATOM 28 C LIG 1 -2.534 -1.816 -1.664 0.00 0.00 +0.012 C ATOM 29 C LIG 1 -2.967 -2.542 -0.387 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -3.659 -1.875 -2.701 0.00 0.00 +0.009 C ENDBRANCH 22 28 ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 31 ATOM 31 C LIG 1 0.736 2.779 0.725 0.00 0.00 +0.033 C BRANCH 31 32 ATOM 32 C LIG 1 -0.603 3.533 0.661 0.00 0.00 +0.023 C BRANCH 32 33 ATOM 33 C LIG 1 -1.488 3.356 1.901 0.00 0.00 +0.115 C BRANCH 33 34 ATOM 34 N LIG 1 -2.892 3.224 1.539 0.00 0.00 -0.356 N ATOM 35 H LIG 1 -3.118 2.267 1.240 0.00 0.00 +0.162 HD BRANCH 34 36 ATOM 36 C LIG 1 -3.596 4.127 0.825 0.00 0.00 +0.188 C ATOM 37 N LIG 1 -4.421 3.757 -0.091 0.00 0.00 -0.269 NA ATOM 38 H LIG 1 -4.836 4.595 -0.506 0.00 0.00 +0.190 HD BRANCH 36 39 ATOM 39 N LIG 1 -3.384 5.414 1.155 0.00 0.00 -0.370 N ATOM 40 H LIG 1 -4.102 6.058 0.854 0.00 0.00 +0.159 HD ATOM 41 H LIG 1 -3.193 5.524 2.144 0.00 0.00 +0.159 HD ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 14