REMARK Name = BDB004558 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.263 0.400 -1.927 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -0.848 -0.385 -1.569 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -2.151 0.128 -1.633 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.336 1.445 -2.052 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -1.239 2.238 -2.401 0.00 0.00 +0.002 A ATOM 6 C LIG 1 0.053 1.720 -2.337 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -3.199 -0.737 -1.257 0.00 0.00 -0.269 N ATOM 8 H LIG 1 -2.927 -1.673 -1.001 0.00 0.00 +0.156 HD ATOM 9 C LIG 1 -4.542 -0.510 -1.304 0.00 0.00 +0.308 C ATOM 10 N LIG 1 -5.363 -1.477 -0.793 0.00 0.00 -0.268 N ATOM 11 H LIG 1 -6.269 -1.065 -0.600 0.00 0.00 +0.156 HD ATOM 12 O LIG 1 -5.083 0.534 -1.667 0.00 0.00 -0.252 OA BRANCH 10 13 ATOM 13 C LIG 1 -5.178 -2.807 -0.359 0.00 0.00 +0.053 A ATOM 14 C LIG 1 -4.285 -3.759 -0.880 0.00 0.00 +0.062 A ATOM 15 CL LIG 1 -3.331 -3.508 -2.299 0.00 0.00 -0.082 Cl ATOM 16 C LIG 1 -4.215 -5.045 -0.322 0.00 0.00 +0.022 A ATOM 17 C LIG 1 -5.048 -5.408 0.735 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -5.971 -4.493 1.225 0.00 0.00 +0.002 A ATOM 19 C LIG 1 -6.042 -3.211 0.675 0.00 0.00 +0.025 A ENDBRANCH 10 13 ENDBRANCH 3 7 BRANCH 1 20 ATOM 20 C LIG 1 1.663 -0.163 -1.828 0.00 0.00 +0.138 C BRANCH 20 21 ATOM 21 N LIG 1 2.197 0.027 -0.482 0.00 0.00 -0.324 N ATOM 22 H LIG 1 1.443 0.040 0.200 0.00 0.00 +0.148 HD BRANCH 21 26 ATOM 23 C LIG 1 4.833 2.811 2.485 0.00 0.00 +0.063 A ATOM 24 C LIG 1 4.331 2.541 1.194 0.00 0.00 +0.088 A ATOM 25 C LIG 1 3.525 1.396 1.033 0.00 0.00 +0.041 A ATOM 26 C LIG 1 3.018 1.153 -0.263 0.00 0.00 +0.130 A ATOM 27 N LIG 1 3.327 1.939 -1.305 0.00 0.00 -0.220 NA ATOM 28 C LIG 1 4.103 2.991 -1.055 0.00 0.00 +0.223 A ATOM 29 C LIG 1 3.267 0.548 2.141 0.00 0.00 +0.013 A ATOM 30 C LIG 1 3.774 0.829 3.402 0.00 0.00 +0.002 A ATOM 31 N LIG 1 4.607 3.335 0.135 0.00 0.00 -0.235 NA ATOM 32 C LIG 1 4.552 1.962 3.573 0.00 0.00 +0.015 A BRANCH 23 36 ATOM 33 N LIG 1 5.982 4.876 1.802 0.00 0.00 -0.325 N ATOM 34 H LIG 1 6.581 5.664 2.000 0.00 0.00 +0.145 HD ATOM 35 H LIG 1 5.651 4.715 0.855 0.00 0.00 +0.145 HD ATOM 36 C LIG 1 5.693 3.996 2.801 0.00 0.00 +0.244 C ATOM 37 O LIG 1 6.134 4.186 3.929 0.00 0.00 -0.270 OA ENDBRANCH 23 36 ENDBRANCH 21 26 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 6