REMARK Name = BDB021450 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.993 0.798 0.018 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.424 0.239 -0.927 0.00 0.00 +0.250 C ATOM 3 N LIG 1 -1.009 0.277 -2.196 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -0.648 -0.614 -3.286 0.00 0.00 +0.149 C ATOM 5 C LIG 1 0.838 -0.618 -3.557 0.00 0.00 +0.248 C ATOM 6 O LIG 1 1.453 -1.605 -2.748 0.00 0.00 -0.490 OA ATOM 7 C LIG 1 1.680 -1.232 -1.456 0.00 0.00 +0.133 A ATOM 8 C LIG 1 2.862 -1.820 -0.958 0.00 0.00 +0.051 A ATOM 9 C LIG 1 3.326 -1.586 0.343 0.00 0.00 -0.030 A ATOM 10 C LIG 1 2.559 -0.766 1.164 0.00 0.00 +0.006 A ATOM 11 C LIG 1 1.371 -0.202 0.685 0.00 0.00 +0.017 A ATOM 12 C LIG 1 0.895 -0.423 -0.630 0.00 0.00 +0.078 A ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 -2.333 0.925 -2.296 0.00 0.00 +0.140 C BRANCH 13 14 ATOM 14 C LIG 1 -3.495 -0.024 -1.936 0.00 0.00 +0.146 C BRANCH 14 15 ATOM 15 O LIG 1 -3.659 -1.003 -2.984 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 -3.923 -0.529 -3.790 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.842 0.721 -1.756 0.00 0.00 +0.117 C BRANCH 17 18 ATOM 18 N LIG 1 -4.846 1.837 -0.798 0.00 0.00 -0.295 NA ATOM 19 C LIG 1 -4.577 1.416 0.592 0.00 0.00 +0.120 C ATOM 20 C LIG 1 -5.740 0.731 1.279 0.00 0.00 -0.030 A ATOM 21 C LIG 1 -7.064 0.966 0.864 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -8.125 0.350 1.542 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.876 -0.479 2.634 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -6.567 -0.702 3.058 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.339 1.818 -0.350 0.00 0.00 +0.051 C ATOM 26 C LIG 1 -5.504 -0.096 2.388 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -6.106 2.600 -0.829 0.00 0.00 +0.089 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 3 13 BRANCH 9 28 ATOM 28 C LIG 1 4.616 -2.217 0.826 0.00 0.00 +0.120 C BRANCH 28 29 ATOM 29 N LIG 1 5.849 -1.415 0.689 0.00 0.00 -0.293 NA ATOM 30 C LIG 1 5.934 -0.215 1.557 0.00 0.00 +0.082 C ATOM 31 C LIG 1 7.297 0.501 1.370 0.00 0.00 +0.021 C ATOM 32 C LIG 1 7.606 0.805 -0.089 0.00 0.00 +0.003 C ATOM 33 C LIG 1 7.496 -0.465 -0.914 0.00 0.00 +0.015 C ATOM 34 C LIG 1 6.125 -1.104 -0.722 0.00 0.00 +0.085 C BRANCH 30 35 ATOM 35 C LIG 1 5.782 -0.532 3.069 0.00 0.00 +0.174 C BRANCH 35 36 ATOM 36 O LIG 1 5.793 0.669 3.841 0.00 0.00 -0.393 OA ATOM 37 H LIG 1 5.759 0.405 4.776 0.00 0.00 +0.209 HD ENDBRANCH 35 36 ENDBRANCH 30 35 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 9