REMARK Name = BDB053454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.104 0.085 0.457 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.403 -0.815 1.225 0.00 0.00 -0.288 N ATOM 3 C LIG 1 0.961 -0.527 1.651 0.00 0.00 +0.162 C ATOM 4 C LIG 1 1.182 -1.456 2.845 0.00 0.00 +0.033 C ATOM 5 C LIG 1 0.301 -2.658 2.514 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -0.912 -2.029 1.843 0.00 0.00 +0.109 C ATOM 7 O LIG 1 -0.611 1.167 0.120 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.968 -0.841 0.522 0.00 0.00 +0.234 C ATOM 9 N LIG 1 3.221 -0.300 0.736 0.00 0.00 -0.303 N ATOM 10 H LIG 1 3.280 0.502 1.347 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 1.701 -1.565 -0.436 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 4.260 -0.388 -0.279 0.00 0.00 +0.134 C BRANCH 12 13 ATOM 13 C LIG 1 5.641 -0.675 0.315 0.00 0.00 -0.023 A ATOM 14 C LIG 1 5.858 -0.864 1.690 0.00 0.00 +0.006 A ATOM 15 C LIG 1 7.137 -1.134 2.185 0.00 0.00 +0.000 A ATOM 16 C LIG 1 8.220 -1.228 1.314 0.00 0.00 +0.000 A ATOM 17 C LIG 1 8.025 -1.061 -0.054 0.00 0.00 +0.000 A ATOM 18 C LIG 1 6.748 -0.793 -0.549 0.00 0.00 +0.006 A ENDBRANCH 12 13 BRANCH 12 19 ATOM 19 C LIG 1 4.199 0.881 -1.128 0.00 0.00 -0.023 A ATOM 20 C LIG 1 3.446 0.884 -2.314 0.00 0.00 +0.006 A ATOM 21 C LIG 1 3.346 2.039 -3.093 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.988 3.208 -2.692 0.00 0.00 +0.000 A ATOM 23 C LIG 1 4.724 3.228 -1.510 0.00 0.00 +0.000 A ATOM 24 C LIG 1 4.824 2.075 -0.728 0.00 0.00 +0.006 A ENDBRANCH 12 19 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 25 ATOM 25 C LIG 1 -2.503 -0.331 -0.037 0.00 0.00 +0.163 C BRANCH 25 27 ATOM 26 C LIG 1 -4.000 1.428 0.817 0.00 0.00 +0.230 C ATOM 27 N LIG 1 -3.267 0.905 -0.229 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -2.829 1.581 -0.845 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 -4.190 0.826 1.873 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 -4.549 2.846 0.550 0.00 0.00 +0.137 C ATOM 31 C LIG 1 -3.471 3.866 0.907 0.00 0.00 +0.034 C BRANCH 30 33 ATOM 32 C LIG 1 -6.915 2.396 0.854 0.00 0.00 +0.101 C ATOM 33 N LIG 1 -5.751 3.108 1.371 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 -5.555 2.754 2.312 0.00 0.00 +0.122 HD ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 25 27 BRANCH 25 35 ATOM 35 C LIG 1 -2.337 -1.112 -1.349 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 -3.619 -1.774 -1.798 0.00 0.00 -0.045 A ATOM 37 C LIG 1 -3.959 -3.051 -1.332 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -5.152 -3.656 -1.731 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.017 -2.989 -2.597 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.690 -1.718 -3.065 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -4.497 -1.112 -2.667 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 1 25 TORSDOF 10