REMARK Name = BDB006229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.138 -0.283 1.145 0.00 0.00 -0.230 N ATOM 2 C LIG 1 -1.453 0.066 -0.040 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.161 -0.371 0.185 0.00 0.00 +0.031 A ATOM 4 C LIG 1 1.184 -0.507 -0.423 0.00 0.00 +0.146 C ATOM 5 N LIG 1 2.018 -0.926 0.736 0.00 0.00 -0.254 N ATOM 6 C LIG 1 1.222 -1.222 1.875 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.526 -1.759 2.928 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.112 -0.798 1.501 0.00 0.00 +0.154 A ATOM 9 N LIG 1 -1.263 -0.653 2.140 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.407 -1.243 0.602 0.00 0.00 +0.042 A ATOM 11 C LIG 1 4.343 -1.157 1.660 0.00 0.00 -0.029 A ATOM 12 C LIG 1 4.052 -0.624 3.039 0.00 0.00 +0.045 C ATOM 13 C LIG 1 5.683 -1.553 1.440 0.00 0.00 +0.006 A ATOM 14 C LIG 1 6.122 -1.973 0.189 0.00 0.00 +0.020 A ATOM 15 C LIG 1 5.221 -2.003 -0.861 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 5.745 -2.505 -2.423 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 3.887 -1.643 -0.662 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 1.563 0.799 -1.102 0.00 0.00 -0.019 A ATOM 19 C LIG 1 1.804 2.037 -0.455 0.00 0.00 -0.044 A ATOM 20 C LIG 1 1.707 2.232 1.034 0.00 0.00 +0.044 C ATOM 21 C LIG 1 2.151 3.164 -1.229 0.00 0.00 +0.023 A ATOM 22 C LIG 1 2.260 3.083 -2.614 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 2.682 4.479 -3.526 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 2.027 1.880 -3.261 0.00 0.00 +0.020 A ATOM 25 C LIG 1 1.683 0.754 -2.513 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 -4.499 -0.832 0.640 0.00 0.00 +0.148 A ATOM 27 C LIG 1 -3.513 -0.286 1.466 0.00 0.00 +0.125 A ATOM 28 C LIG 1 -3.891 0.200 2.714 0.00 0.00 +0.142 A ATOM 29 N LIG 1 -5.175 0.273 3.137 0.00 0.00 -0.261 NA ATOM 30 C LIG 1 -6.113 -0.198 2.295 0.00 0.00 +0.114 A ATOM 31 C LIG 1 -5.830 -0.759 1.058 0.00 0.00 +0.067 A BRANCH 26 33 ATOM 32 C LIG 1 -5.049 -2.270 -1.181 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -4.094 -1.462 -0.503 0.00 0.00 -0.493 OA ENDBRANCH 26 33 ENDBRANCH 1 27 BRANCH 2 34 ATOM 34 C LIG 1 -1.946 0.874 -1.219 0.00 0.00 +0.032 C ATOM 35 C LIG 1 -2.105 0.040 -2.490 0.00 0.00 +0.014 C ATOM 36 C LIG 1 -3.150 1.777 -0.973 0.00 0.00 +0.014 C ENDBRANCH 2 34 TORSDOF 5