REMARK Name = BDB016882 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.578 1.270 0.322 0.00 0.00 +0.144 A ATOM 2 N LIG 1 1.924 0.201 -0.312 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.596 0.419 -0.114 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -0.722 -0.170 -0.438 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -1.622 0.898 0.115 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -0.893 1.961 0.727 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.294 2.983 1.259 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.492 1.602 0.546 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.702 2.140 0.814 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.047 0.861 -0.023 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.655 -0.054 -0.902 0.00 0.00 +0.053 A ATOM 12 C LIG 1 -5.055 -0.064 -0.989 0.00 0.00 +0.094 A ATOM 13 C LIG 1 -5.864 0.801 -0.264 0.00 0.00 +0.154 A ATOM 14 N LIG 1 -7.180 0.558 -0.572 0.00 0.00 -0.126 NA ATOM 15 N LIG 1 -7.224 -0.425 -1.461 0.00 0.00 -0.065 NA ATOM 16 C LIG 1 -5.278 1.735 0.607 0.00 0.00 +0.151 A ATOM 17 N LIG 1 -5.958 -0.804 -1.704 0.00 0.00 -0.247 N ATOM 18 C LIG 1 -5.713 -1.873 -2.633 0.00 0.00 +0.175 C ATOM 19 C LIG 1 -3.872 1.730 0.718 0.00 0.00 +0.071 A BRANCH 16 20 ATOM 20 O LIG 1 -6.109 2.560 1.319 0.00 0.00 -0.493 OA ATOM 21 C LIG 1 -5.540 3.777 1.789 0.00 0.00 +0.277 C ENDBRANCH 16 20 ENDBRANCH 5 10 BRANCH 4 22 ATOM 22 C LIG 1 -0.946 -1.526 0.212 0.00 0.00 -0.021 A ATOM 23 C LIG 1 -1.154 -2.664 -0.588 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -1.363 -3.918 -0.006 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.366 -4.047 1.380 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -1.620 -5.592 2.092 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -1.163 -2.935 2.191 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -0.954 -1.681 1.611 0.00 0.00 +0.007 A ENDBRANCH 4 22 BRANCH 1 32 ATOM 29 C LIG 1 6.746 1.761 0.545 0.00 0.00 +0.214 A ATOM 30 N LIG 1 6.199 0.683 1.148 0.00 0.00 -0.221 NA ATOM 31 C LIG 1 4.851 0.571 1.074 0.00 0.00 +0.126 A ATOM 32 C LIG 1 4.023 1.457 0.392 0.00 0.00 +0.036 A ATOM 33 C LIG 1 4.625 2.565 -0.205 0.00 0.00 +0.018 A ATOM 34 C LIG 1 6.008 2.720 -0.133 0.00 0.00 +0.068 A BRANCH 29 36 ATOM 35 C LIG 1 8.796 0.968 1.344 0.00 0.00 +0.279 C ATOM 36 O LIG 1 8.112 1.953 0.577 0.00 0.00 -0.480 OA ENDBRANCH 29 36 ENDBRANCH 1 32 BRANCH 2 37 ATOM 37 C LIG 1 2.571 -0.846 -1.097 0.00 0.00 +0.083 C ATOM 38 C LIG 1 1.949 -1.029 -2.482 0.00 0.00 +0.030 C ATOM 39 C LIG 1 2.655 -2.168 -0.339 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6