REMARK Name = BDB054940 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.660 0.950 -3.504 0.00 0.00 -0.341 N ATOM 2 C LIG 1 -0.199 -0.352 -3.382 0.00 0.00 +0.108 A ATOM 3 C LIG 1 -0.848 -1.081 -4.379 0.00 0.00 +0.094 A ATOM 4 N LIG 1 -0.730 -2.416 -4.523 0.00 0.00 -0.234 NA ATOM 5 C LIG 1 0.074 -2.976 -3.614 0.00 0.00 +0.224 A ATOM 6 N LIG 1 0.771 -2.360 -2.645 0.00 0.00 -0.218 NA ATOM 7 C LIG 1 -1.591 -0.181 -5.181 0.00 0.00 +0.047 A ATOM 8 C LIG 1 0.685 -1.016 -2.513 0.00 0.00 +0.150 A ATOM 9 C LIG 1 -1.426 1.074 -4.646 0.00 0.00 +0.088 A ENDROOT BRANCH 8 10 ATOM 10 N LIG 1 1.513 -0.329 -1.609 0.00 0.00 -0.298 N ATOM 11 H LIG 1 1.861 0.522 -2.036 0.00 0.00 +0.154 HD BRANCH 10 12 ATOM 12 C LIG 1 2.373 -0.829 -0.607 0.00 0.00 +0.034 A ATOM 13 C LIG 1 2.176 -2.064 0.023 0.00 0.00 +0.047 A ATOM 14 C LIG 1 3.029 -2.497 1.048 0.00 0.00 +0.085 A ATOM 15 CL LIG 1 2.741 -4.039 1.768 0.00 0.00 -0.080 Cl ATOM 16 C LIG 1 4.075 -1.681 1.486 0.00 0.00 +0.147 A ATOM 17 C LIG 1 4.282 -0.443 0.874 0.00 0.00 +0.049 A ATOM 18 C LIG 1 3.426 -0.018 -0.151 0.00 0.00 +0.027 A BRANCH 16 19 ATOM 19 O LIG 1 4.929 -2.144 2.468 0.00 0.00 -0.455 OA BRANCH 19 20 ATOM 20 C LIG 1 5.157 -1.300 3.535 0.00 0.00 +0.130 A ATOM 21 C LIG 1 4.125 -0.678 4.242 0.00 0.00 +0.066 A ATOM 22 C LIG 1 4.434 0.136 5.333 0.00 0.00 +0.044 A ATOM 23 CL LIG 1 3.173 0.921 6.204 0.00 0.00 -0.083 Cl ATOM 24 C LIG 1 5.757 0.317 5.731 0.00 0.00 +0.020 A ATOM 25 C LIG 1 6.784 -0.321 5.032 0.00 0.00 +0.005 A ATOM 26 C LIG 1 6.483 -1.138 3.939 0.00 0.00 +0.046 A ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 10 12 ENDBRANCH 8 10 BRANCH 1 27 ATOM 27 C LIG 1 -0.487 2.045 -2.560 0.00 0.00 +0.140 C BRANCH 27 28 ATOM 28 C LIG 1 -1.807 2.509 -1.928 0.00 0.00 +0.126 C BRANCH 28 30 ATOM 29 C LIG 1 -3.844 1.497 -0.945 0.00 0.00 +0.240 C ATOM 30 N LIG 1 -2.477 1.454 -1.173 0.00 0.00 -0.312 N ATOM 31 H LIG 1 -1.911 0.921 -0.503 0.00 0.00 +0.149 HD ATOM 32 O LIG 1 -4.540 2.420 -1.381 0.00 0.00 -0.273 OA BRANCH 29 34 ATOM 33 C LIG 1 -3.929 -1.012 -0.571 0.00 0.00 +0.045 C ATOM 34 C LIG 1 -4.430 0.363 -0.096 0.00 0.00 +0.157 C ATOM 35 C LIG 1 -5.972 0.376 -0.180 0.00 0.00 +0.045 C BRANCH 34 36 ATOM 36 S LIG 1 -3.886 0.655 1.602 0.00 0.00 -0.020 S ATOM 37 O LIG 1 -2.428 0.679 1.603 0.00 0.00 -0.174 OA ATOM 38 O LIG 1 -4.591 -0.268 2.475 0.00 0.00 -0.174 OA ATOM 39 C LIG 1 -4.435 2.298 2.017 0.00 0.00 +0.195 C ENDBRANCH 34 36 ENDBRANCH 29 34 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 9