REMARK Name = BDB048430 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.000 -2.214 -0.667 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.105 -1.389 0.008 0.00 0.00 +0.050 A ATOM 3 C LIG 1 1.189 -1.846 0.290 0.00 0.00 -0.030 A ATOM 4 C LIG 1 1.540 -3.157 -0.069 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.615 -3.995 -0.698 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.660 -3.523 -0.999 0.00 0.00 +0.045 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -2.236 -1.734 -1.000 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -2.197 -1.090 -2.286 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 -2.473 0.408 -2.150 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 -5.249 0.430 -4.059 0.00 0.00 +0.088 C ATOM 11 C LIG 1 -5.003 0.712 -2.635 0.00 0.00 +0.126 A ATOM 12 C LIG 1 -3.892 0.711 -1.817 0.00 0.00 +0.086 A ATOM 13 N LIG 1 -4.265 1.070 -0.541 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 -5.570 1.252 -0.621 0.00 0.00 +0.228 A ATOM 15 O LIG 1 -6.084 1.056 -1.877 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 -6.517 1.618 0.428 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -7.878 1.828 0.161 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -8.763 2.176 1.185 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -8.297 2.321 2.491 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.949 2.117 2.774 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -6.066 1.767 1.749 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 C LIG 1 2.209 -0.929 0.922 0.00 0.00 +0.120 C BRANCH 22 23 ATOM 23 N LIG 1 3.105 -0.288 -0.079 0.00 0.00 -0.288 NA BRANCH 23 24 ATOM 24 C LIG 1 2.373 0.821 -0.782 0.00 0.00 +0.205 C BRANCH 24 25 ATOM 25 C LIG 1 1.752 0.309 -2.082 0.00 0.00 +0.319 C ATOM 26 O LIG 1 0.860 0.877 -2.696 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 O LIG 1 2.353 -0.821 -2.530 0.00 0.00 -0.480 OA ATOM 28 H LIG 1 2.956 -1.119 -1.809 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 BRANCH 23 29 ATOM 29 C LIG 1 4.296 0.282 0.600 0.00 0.00 +0.090 C BRANCH 29 30 ATOM 30 C LIG 1 5.309 -0.791 1.044 0.00 0.00 +0.050 C BRANCH 30 31 ATOM 31 C LIG 1 6.577 -0.171 1.581 0.00 0.00 -0.046 A ATOM 32 C LIG 1 7.702 -0.029 0.757 0.00 0.00 +0.003 A ATOM 33 C LIG 1 8.871 0.551 1.252 0.00 0.00 +0.000 A ATOM 34 C LIG 1 8.925 0.997 2.571 0.00 0.00 +0.000 A ATOM 35 C LIG 1 7.810 0.866 3.396 0.00 0.00 +0.000 A ATOM 36 C LIG 1 6.640 0.286 2.904 0.00 0.00 +0.003 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 13