REMARK Name = BDB034316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.212 -0.445 -1.490 0.00 0.00 -0.343 N ATOM 2 H LIG 1 0.858 -1.185 -0.887 0.00 0.00 +0.146 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 2.607 -0.257 -1.212 0.00 0.00 +0.046 A ATOM 4 C LIG 1 3.116 -0.396 0.110 0.00 0.00 +0.025 A ATOM 5 C LIG 1 4.482 -0.118 0.298 0.00 0.00 +0.074 A ATOM 6 C LIG 1 5.024 -0.245 1.569 0.00 0.00 +0.032 A ATOM 7 C LIG 1 4.258 -0.638 2.673 0.00 0.00 +0.048 A ATOM 8 C LIG 1 2.910 -0.912 2.509 0.00 0.00 +0.121 A ATOM 9 N LIG 1 5.296 0.275 -0.692 0.00 0.00 -0.247 NA ATOM 10 C LIG 1 4.812 0.414 -1.933 0.00 0.00 +0.075 A ATOM 11 C LIG 1 5.684 0.824 -2.932 0.00 0.00 +0.048 A ATOM 12 C LIG 1 5.256 0.986 -4.247 0.00 0.00 +0.043 A ATOM 13 CL LIG 1 6.371 1.495 -5.455 0.00 0.00 -0.083 Cl ATOM 14 C LIG 1 3.936 0.735 -4.591 0.00 0.00 +0.021 A ATOM 15 C LIG 1 3.046 0.323 -3.601 0.00 0.00 +0.013 A ATOM 16 C LIG 1 2.347 -0.788 1.237 0.00 0.00 +0.057 A ATOM 17 C LIG 1 3.466 0.164 -2.259 0.00 0.00 +0.022 A BRANCH 8 18 ATOM 18 O LIG 1 2.038 -1.302 3.485 0.00 0.00 -0.495 OA ATOM 19 C LIG 1 2.577 -1.506 4.785 0.00 0.00 +0.277 C ENDBRANCH 8 18 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 C LIG 1 0.462 0.807 -1.292 0.00 0.00 +0.103 C BRANCH 20 21 ATOM 21 C LIG 1 -1.024 0.596 -1.593 0.00 0.00 +0.034 C BRANCH 21 22 ATOM 22 C LIG 1 -1.722 -0.232 -0.507 0.00 0.00 +0.086 C BRANCH 22 23 ATOM 23 N LIG 1 -3.200 -0.251 -0.577 0.00 0.00 -0.298 NA BRANCH 23 24 ATOM 24 C LIG 1 -3.695 -0.848 -1.836 0.00 0.00 +0.084 C BRANCH 24 26 ATOM 25 C LIG 1 -5.049 1.217 -2.495 0.00 0.00 +0.005 C ATOM 26 C LIG 1 -4.022 0.182 -2.928 0.00 0.00 +0.012 C ENDBRANCH 24 26 ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -3.766 -0.998 0.575 0.00 0.00 +0.122 C BRANCH 27 28 ATOM 28 C LIG 1 -3.561 -0.323 1.923 0.00 0.00 +0.005 A ATOM 29 C LIG 1 -2.609 -0.797 2.861 0.00 0.00 +0.065 A ATOM 30 CL LIG 1 -1.643 -2.201 2.503 0.00 0.00 -0.082 Cl ATOM 31 C LIG 1 -2.430 -0.139 4.093 0.00 0.00 +0.060 A ATOM 32 CL LIG 1 -1.287 -0.667 5.281 0.00 0.00 -0.082 Cl ATOM 33 C LIG 1 -3.190 0.986 4.408 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -4.134 1.458 3.503 0.00 0.00 +0.022 A ATOM 35 C LIG 1 -4.321 0.812 2.276 0.00 0.00 +0.047 A ATOM 36 CL LIG 1 -5.549 1.466 1.248 0.00 0.00 -0.083 Cl ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 10