REMARK Name = BDB008218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.711 0.008 -0.100 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.503 -1.490 -0.882 0.00 0.00 -0.311 N ATOM 3 H LIG 1 -2.747 -1.543 0.098 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.478 -0.650 -1.266 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.199 -0.410 -2.441 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.414 -2.095 -1.849 0.00 0.00 +0.072 C BRANCH 6 7 ATOM 7 C LIG 1 -4.508 -1.091 -2.265 0.00 0.00 +0.019 C ATOM 8 C LIG 1 -5.461 -0.694 -1.145 0.00 0.00 +0.006 C ENDBRANCH 6 7 BRANCH 6 10 ATOM 9 C LIG 1 -4.829 -4.189 -2.259 0.00 0.00 +0.006 C ATOM 10 C LIG 1 -3.944 -3.425 -1.287 0.00 0.00 +0.019 C ENDBRANCH 6 10 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 11 ATOM 11 N LIG 1 0.523 0.548 -0.664 0.00 0.00 -0.302 N ATOM 12 H LIG 1 0.514 0.639 -1.676 0.00 0.00 +0.150 HD ATOM 13 C LIG 1 1.732 0.406 -0.016 0.00 0.00 +0.237 C ATOM 14 O LIG 1 1.785 0.073 1.170 0.00 0.00 -0.273 OA BRANCH 13 15 ATOM 15 C LIG 1 2.999 0.871 -0.814 0.00 0.00 +0.110 C BRANCH 15 16 ATOM 16 N LIG 1 4.203 0.415 -0.082 0.00 0.00 -0.301 N ATOM 17 H LIG 1 4.534 1.050 0.632 0.00 0.00 +0.150 HD ATOM 18 C LIG 1 4.527 -0.908 0.138 0.00 0.00 +0.216 C ATOM 19 O LIG 1 3.912 -1.856 -0.333 0.00 0.00 -0.276 OA BRANCH 18 20 ATOM 20 C LIG 1 5.730 -1.086 1.065 0.00 0.00 +0.069 C ATOM 21 C LIG 1 6.287 -2.505 0.968 0.00 0.00 +0.017 C ATOM 22 C LIG 1 5.342 -0.767 2.507 0.00 0.00 +0.017 C ENDBRANCH 18 20 ENDBRANCH 15 16 BRANCH 15 23 ATOM 23 C LIG 1 3.008 0.490 -2.322 0.00 0.00 +0.032 C ATOM 24 C LIG 1 2.689 -0.945 -2.719 0.00 0.00 +0.006 C ENDBRANCH 15 23 BRANCH 15 25 ATOM 25 C LIG 1 2.962 2.436 -0.711 0.00 0.00 +0.032 C ATOM 26 C LIG 1 4.138 3.162 -1.357 0.00 0.00 +0.006 C ENDBRANCH 15 25 ENDBRANCH 13 15 ENDBRANCH 1 11 BRANCH 1 27 ATOM 27 C LIG 1 -1.576 1.101 0.541 0.00 0.00 +0.033 C BRANCH 27 28 ATOM 28 C LIG 1 -0.921 1.741 1.771 0.00 0.00 +0.023 C BRANCH 28 29 ATOM 29 C LIG 1 -1.839 2.757 2.452 0.00 0.00 +0.115 C BRANCH 29 30 ATOM 30 N LIG 1 -2.955 2.080 3.090 0.00 0.00 -0.356 N ATOM 31 H LIG 1 -2.649 1.320 3.692 0.00 0.00 +0.162 HD BRANCH 30 32 ATOM 32 C LIG 1 -3.995 2.733 3.652 0.00 0.00 +0.188 C ATOM 33 N LIG 1 -4.356 3.952 3.504 0.00 0.00 -0.269 NA ATOM 34 H LIG 1 -3.721 4.425 2.861 0.00 0.00 +0.190 HD BRANCH 32 35 ATOM 35 N LIG 1 -4.714 1.924 4.451 0.00 0.00 -0.370 N ATOM 36 H LIG 1 -5.549 2.420 4.752 0.00 0.00 +0.159 HD ATOM 37 H LIG 1 -4.975 1.061 3.992 0.00 0.00 +0.159 HD ENDBRANCH 32 35 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 16