REMARK Name = BDB003103 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.625 -0.765 -0.385 0.00 0.00 -0.281 N ATOM 2 H LIG 1 0.244 -0.725 0.550 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 -0.207 -1.348 -1.330 0.00 0.00 +0.257 C ATOM 4 O LIG 1 0.064 -1.513 -2.514 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 1.858 0.459 1.887 0.00 0.00 +0.047 C ATOM 6 C LIG 1 2.563 0.394 0.553 0.00 0.00 -0.015 A ATOM 7 C LIG 1 1.920 -0.214 -0.560 0.00 0.00 +0.038 A ATOM 8 C LIG 1 2.577 -0.257 -1.796 0.00 0.00 +0.023 A ATOM 9 C LIG 1 3.855 0.279 -1.952 0.00 0.00 +0.003 A ATOM 10 C LIG 1 4.497 0.863 -0.869 0.00 0.00 +0.015 A ATOM 11 C LIG 1 3.861 0.921 0.375 0.00 0.00 +0.023 A ATOM 12 BR LIG 1 4.856 1.740 1.776 0.00 0.00 -0.050 Br ENDBRANCH 1 7 BRANCH 3 13 ATOM 13 C LIG 1 -1.474 -1.781 -0.759 0.00 0.00 +0.098 A ATOM 14 C LIG 1 -2.448 -1.096 -0.043 0.00 0.00 +0.065 A ATOM 15 C LIG 1 -3.452 -1.996 0.454 0.00 0.00 +0.034 A ATOM 16 C LIG 1 -3.251 -3.295 0.046 0.00 0.00 +0.048 A ATOM 17 S LIG 1 -1.855 -3.451 -0.916 0.00 0.00 -0.090 S BRANCH 14 18 ATOM 18 N LIG 1 -2.495 0.320 0.196 0.00 0.00 -0.322 N ATOM 19 C LIG 1 -3.297 0.953 1.129 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -3.050 2.308 1.102 0.00 0.00 +0.019 A ATOM 21 C LIG 1 -2.088 2.533 0.099 0.00 0.00 +0.019 A ATOM 22 C LIG 1 -1.782 1.308 -0.453 0.00 0.00 +0.091 A ENDBRANCH 14 18 ENDBRANCH 3 13 TORSDOF 3