REMARK Name = BDB056242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.923 1.223 -1.971 0.00 0.00 -0.275 OA ATOM 2 C LIG 1 -0.694 0.532 -0.987 0.00 0.00 +0.220 C ATOM 3 N LIG 1 -1.608 -0.212 -0.261 0.00 0.00 -0.255 N ATOM 4 H LIG 1 -1.287 -0.739 0.536 0.00 0.00 +0.158 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.939 -0.252 -0.601 0.00 0.00 +0.224 A ATOM 6 N LIG 1 -3.855 -0.971 0.096 0.00 0.00 -0.289 N ATOM 7 C LIG 1 -3.819 -1.851 1.235 0.00 0.00 +0.138 C ATOM 8 C LIG 1 -5.273 -2.038 1.690 0.00 0.00 +0.099 C ATOM 9 S LIG 1 -6.332 -1.641 0.239 0.00 0.00 -0.084 S ATOM 10 C LIG 1 -5.048 -0.798 -0.517 0.00 0.00 +0.193 A ATOM 11 N LIG 1 -4.928 -0.012 -1.545 0.00 0.00 -0.121 NA ATOM 12 N LIG 1 -3.579 0.341 -1.595 0.00 0.00 -0.112 NA ENDBRANCH 3 5 BRANCH 2 13 ATOM 13 C LIG 1 0.704 0.398 -0.406 0.00 0.00 +0.101 C BRANCH 13 14 ATOM 14 C LIG 1 1.730 1.213 -1.192 0.00 0.00 +0.047 C BRANCH 14 15 ATOM 15 C LIG 1 3.123 1.078 -0.610 0.00 0.00 -0.010 A ATOM 16 C LIG 1 3.997 0.056 -1.031 0.00 0.00 +0.046 A ATOM 17 CL LIG 1 3.533 -1.123 -2.211 0.00 0.00 -0.083 Cl ATOM 18 C LIG 1 5.284 -0.065 -0.494 0.00 0.00 +0.020 A ATOM 19 C LIG 1 5.724 0.824 0.482 0.00 0.00 +0.003 A ATOM 20 C LIG 1 4.872 1.828 0.929 0.00 0.00 +0.020 A ATOM 21 C LIG 1 3.584 1.952 0.395 0.00 0.00 +0.046 A ATOM 22 CL LIG 1 2.589 3.209 1.047 0.00 0.00 -0.083 Cl ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 2 13 TORSDOF 4