REMARK Name = BDB010070 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.705 -1.869 -0.116 0.00 0.00 +0.144 A ATOM 2 N LIG 1 1.642 -1.117 0.364 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.487 -1.572 -0.241 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.918 -2.624 -1.031 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.112 -3.390 -1.778 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.174 -3.036 -1.666 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -1.682 -2.026 -0.924 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -0.867 -1.242 -0.197 0.00 0.00 +0.149 A ATOM 9 N LIG 1 2.268 -2.793 -0.950 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 6.855 -3.981 1.673 0.00 0.00 +0.044 C ATOM 11 C LIG 1 6.130 -2.763 1.183 0.00 0.00 -0.050 A ATOM 12 C LIG 1 4.791 -2.853 0.775 0.00 0.00 +0.015 A ATOM 13 C LIG 1 4.107 -1.730 0.286 0.00 0.00 +0.018 A ATOM 14 C LIG 1 4.795 -0.517 0.167 0.00 0.00 +0.011 A ATOM 15 C LIG 1 6.132 -0.421 0.559 0.00 0.00 +0.001 A ATOM 16 C LIG 1 6.795 -1.538 1.065 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 -2.184 -3.828 -2.455 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -3.389 -3.637 -2.499 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -1.639 -4.839 -3.170 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -2.402 -5.253 -3.620 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 -1.363 -0.187 0.542 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -0.700 0.571 0.636 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -2.739 0.319 0.463 0.00 0.00 +0.075 C ATOM 24 C LIG 1 -2.969 1.300 -0.709 0.00 0.00 +0.006 C ATOM 25 C LIG 1 -2.799 0.692 -2.104 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -4.368 1.936 -0.568 0.00 0.00 +0.008 C ATOM 27 C LIG 1 -5.493 0.897 -0.420 0.00 0.00 -0.014 C ATOM 28 C LIG 1 -6.840 1.593 -0.224 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -5.212 -0.065 0.743 0.00 0.00 +0.005 C ATOM 30 C LIG 1 -3.842 -0.734 0.608 0.00 0.00 +0.023 C ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 31 ATOM 31 C LIG 1 1.714 -0.143 1.446 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 1.628 1.305 1.005 0.00 0.00 -0.028 A ATOM 33 C LIG 1 1.714 1.726 -0.331 0.00 0.00 +0.006 A ATOM 34 C LIG 1 1.612 3.080 -0.663 0.00 0.00 +0.013 A ATOM 35 C LIG 1 1.423 4.049 0.331 0.00 0.00 +0.055 A ATOM 36 C LIG 1 1.355 3.636 1.668 0.00 0.00 +0.013 A ATOM 37 C LIG 1 1.455 2.282 1.999 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 1.337 5.513 -0.027 0.00 0.00 +0.417 C ATOM 39 F LIG 1 2.557 6.115 -0.037 0.00 0.00 -0.166 F ATOM 40 F LIG 1 0.571 6.230 0.843 0.00 0.00 -0.166 F ATOM 41 F LIG 1 0.800 5.730 -1.260 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 8