REMARK Name = BDB005313 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.311 -0.270 -0.893 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.477 -0.196 0.235 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.211 -0.346 -0.242 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -1.186 -0.430 0.241 0.00 0.00 +0.156 C ATOM 5 N LIG 1 -1.852 -0.763 -1.056 0.00 0.00 -0.279 N ATOM 6 C LIG 1 -0.982 -0.724 -2.165 0.00 0.00 +0.268 C ATOM 7 O LIG 1 -1.273 -0.875 -3.340 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.317 -0.489 -1.591 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.597 -0.393 -2.009 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.267 -1.100 -1.223 0.00 0.00 +0.095 C ATOM 11 C LIG 1 -4.132 0.118 -1.575 0.00 0.00 +0.130 C ATOM 12 N LIG 1 -5.555 -0.185 -1.712 0.00 0.00 -0.303 N ATOM 13 C LIG 1 -6.383 0.873 -2.266 0.00 0.00 +0.132 C ATOM 14 C LIG 1 -6.176 -1.133 -0.905 0.00 0.00 +0.215 C ATOM 15 O LIG 1 -7.388 -1.146 -0.694 0.00 0.00 -0.276 OA ATOM 16 C LIG 1 -5.300 -2.252 -0.377 0.00 0.00 +0.098 C ATOM 17 C LIG 1 -3.888 -1.815 -0.028 0.00 0.00 +0.033 C ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -1.707 0.860 0.843 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -1.619 2.088 0.158 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -2.111 3.264 0.731 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.696 3.227 1.993 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.300 4.673 2.699 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.795 2.024 2.687 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.302 0.847 2.116 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 28 ATOM 25 C LIG 1 6.467 0.038 -0.976 0.00 0.00 +0.321 A ATOM 26 N LIG 1 5.958 -0.971 -0.260 0.00 0.00 -0.159 NA ATOM 27 C LIG 1 4.614 -1.074 -0.252 0.00 0.00 +0.231 A ATOM 28 C LIG 1 3.766 -0.185 -0.891 0.00 0.00 +0.097 A ATOM 29 C LIG 1 4.412 0.796 -1.614 0.00 0.00 +0.133 A ATOM 30 N LIG 1 5.753 0.944 -1.663 0.00 0.00 -0.202 NA BRANCH 25 32 ATOM 31 C LIG 1 8.353 1.135 -1.806 0.00 0.00 +0.280 C ATOM 32 O LIG 1 7.842 0.116 -0.958 0.00 0.00 -0.466 OA ENDBRANCH 25 32 BRANCH 27 33 ATOM 33 O LIG 1 4.035 -2.115 0.455 0.00 0.00 -0.479 OA ATOM 34 C LIG 1 4.980 -3.073 0.925 0.00 0.00 +0.279 C ENDBRANCH 27 33 ENDBRANCH 1 28 BRANCH 2 35 ATOM 35 C LIG 1 1.901 0.037 1.613 0.00 0.00 +0.083 C ATOM 36 C LIG 1 1.304 -0.965 2.600 0.00 0.00 +0.030 C ATOM 37 C LIG 1 1.664 1.481 2.053 0.00 0.00 +0.030 C ENDBRANCH 2 35 TORSDOF 6