REMARK Name = BDB021446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.905 2.616 1.766 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.482 2.259 0.662 0.00 0.00 +0.250 C ATOM 3 N LIG 1 -1.379 2.068 -0.387 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -0.994 1.535 -1.681 0.00 0.00 +0.149 C ATOM 5 C LIG 1 0.111 2.377 -2.282 0.00 0.00 +0.248 C ATOM 6 O LIG 1 1.381 1.853 -1.948 0.00 0.00 -0.490 OA ATOM 7 C LIG 1 1.758 1.846 -0.637 0.00 0.00 +0.133 A ATOM 8 C LIG 1 3.143 1.594 -0.529 0.00 0.00 +0.051 A ATOM 9 C LIG 1 3.803 1.529 0.705 0.00 0.00 -0.030 A ATOM 10 C LIG 1 3.054 1.728 1.859 0.00 0.00 +0.006 A ATOM 11 C LIG 1 1.680 1.966 1.765 0.00 0.00 +0.017 A ATOM 12 C LIG 1 0.997 2.024 0.524 0.00 0.00 +0.078 A ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 -2.815 2.072 -0.065 0.00 0.00 +0.140 C BRANCH 13 14 ATOM 14 C LIG 1 -3.330 0.683 0.375 0.00 0.00 +0.146 C BRANCH 14 15 ATOM 15 O LIG 1 -3.385 -0.157 -0.794 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 -4.290 -0.116 -1.152 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.727 0.819 1.039 0.00 0.00 +0.117 C BRANCH 17 18 ATOM 18 N LIG 1 -5.196 -0.349 1.814 0.00 0.00 -0.295 NA ATOM 19 C LIG 1 -5.254 -1.619 1.074 0.00 0.00 +0.120 C ATOM 20 C LIG 1 -6.369 -1.683 0.054 0.00 0.00 -0.030 A ATOM 21 C LIG 1 -7.551 -0.942 0.244 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -8.592 -1.046 -0.687 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -8.468 -1.890 -1.790 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -7.304 -2.634 -1.973 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.673 0.011 1.410 0.00 0.00 +0.051 C ATOM 26 C LIG 1 -6.260 -2.535 -1.054 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -6.518 -0.104 2.422 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 5.293 1.276 0.775 0.00 0.00 +0.119 C BRANCH 28 29 ATOM 29 N LIG 1 5.711 0.049 0.082 0.00 0.00 -0.298 NA ATOM 30 C LIG 1 7.167 0.044 -0.144 0.00 0.00 +0.090 C ATOM 31 C LIG 1 7.787 -1.364 -0.265 0.00 0.00 +0.029 C ATOM 32 C LIG 1 6.803 -2.326 -0.936 0.00 0.00 +0.008 C ATOM 33 C LIG 1 5.481 -2.382 -0.165 0.00 0.00 +0.016 C ATOM 34 C LIG 1 5.252 -1.170 0.746 0.00 0.00 +0.085 C BRANCH 31 35 ATOM 35 C LIG 1 9.126 -1.297 -1.003 0.00 0.00 +0.160 C BRANCH 35 36 ATOM 36 O LIG 1 9.766 -2.567 -1.015 0.00 0.00 -0.395 OA ATOM 37 H LIG 1 9.886 -2.847 -0.092 0.00 0.00 +0.209 HD ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 9