REMARK Name = BDB018142 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.941 2.906 0.192 0.00 0.00 +0.239 C ATOM 2 C LIG 1 0.989 3.092 -1.003 0.00 0.00 +0.195 C ATOM 3 C LIG 1 -0.237 3.684 -0.313 0.00 0.00 +0.122 C ATOM 4 C LIG 1 -1.497 3.636 -1.165 0.00 0.00 +0.047 C ATOM 5 C LIG 1 -0.252 2.919 1.021 0.00 0.00 +0.192 C ATOM 6 O LIG 1 1.136 2.695 1.367 0.00 0.00 -0.346 OA ENDROOT BRANCH 1 12 ATOM 7 N LIG 1 5.012 -2.342 -0.431 0.00 0.00 -0.073 NA ATOM 8 C LIG 1 3.934 -1.619 -0.336 0.00 0.00 +0.150 C ATOM 9 C LIG 1 4.033 -0.220 0.238 0.00 0.00 +0.122 C ATOM 10 C LIG 1 4.701 0.727 -0.735 0.00 0.00 +0.003 C ATOM 11 C LIG 1 4.005 1.864 -0.798 0.00 0.00 +0.071 C ATOM 12 N LIG 1 2.888 1.825 0.002 0.00 0.00 -0.286 N ATOM 13 C LIG 1 2.653 0.475 0.525 0.00 0.00 +0.208 C ATOM 14 N LIG 1 1.445 -0.142 -0.051 0.00 0.00 -0.253 NA ATOM 15 C LIG 1 1.558 -1.294 -0.595 0.00 0.00 +0.183 C ATOM 16 N LIG 1 2.689 -2.018 -0.718 0.00 0.00 -0.291 N ATOM 17 H LIG 1 2.654 -2.939 -1.136 0.00 0.00 +0.154 HD BRANCH 7 19 ATOM 18 C LIG 1 5.920 -4.343 -1.083 0.00 0.00 +0.313 C ATOM 19 O LIG 1 4.711 -3.599 -0.987 0.00 0.00 -0.396 OA ENDBRANCH 7 19 ENDBRANCH 1 12 BRANCH 2 20 ATOM 20 O LIG 1 1.486 3.988 -2.006 0.00 0.00 -0.385 OA ATOM 21 H LIG 1 1.372 4.880 -1.618 0.00 0.00 +0.210 HD ENDBRANCH 2 20 BRANCH 3 22 ATOM 22 O LIG 1 0.053 5.086 -0.069 0.00 0.00 -0.383 OA ATOM 23 H LIG 1 -0.682 5.447 0.460 0.00 0.00 +0.210 HD ENDBRANCH 3 22 BRANCH 5 24 ATOM 24 C LIG 1 -0.974 1.567 0.988 0.00 0.00 +0.263 C BRANCH 24 25 ATOM 25 O LIG 1 -2.387 1.774 1.072 0.00 0.00 -0.489 OA BRANCH 25 26 ATOM 26 C LIG 1 -3.170 0.657 0.934 0.00 0.00 +0.123 A ATOM 27 C LIG 1 -2.708 -0.651 0.763 0.00 0.00 +0.074 A ATOM 28 C LIG 1 -3.581 -1.721 0.611 0.00 0.00 +0.077 A ATOM 29 C LIG 1 -4.966 -1.467 0.645 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -5.831 -2.554 0.494 0.00 0.00 +0.013 A ATOM 31 C LIG 1 -5.305 -3.829 0.315 0.00 0.00 +0.044 A ATOM 32 C LIG 1 -3.927 -3.988 0.287 0.00 0.00 +0.117 A ATOM 33 C LIG 1 -5.441 -0.158 0.825 0.00 0.00 +0.013 A ATOM 34 N LIG 1 -3.080 -2.957 0.434 0.00 0.00 -0.232 NA ATOM 35 C LIG 1 -4.542 0.897 0.967 0.00 0.00 +0.046 A BRANCH 32 36 ATOM 36 N LIG 1 -3.373 -5.261 0.110 0.00 0.00 -0.343 N ATOM 37 H LIG 1 -3.673 -5.868 0.866 0.00 0.00 +0.144 HD ATOM 38 H LIG 1 -3.704 -5.657 -0.764 0.00 0.00 +0.144 HD ENDBRANCH 32 36 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 5 24 TORSDOF 8