REMARK Name = BDB005583 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.840 0.889 1.044 0.00 0.00 -0.032 A ATOM 2 C LIG 1 1.076 -0.200 1.484 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -0.246 -0.353 1.054 0.00 0.00 +0.051 A ATOM 4 C LIG 1 -0.848 0.577 0.193 0.00 0.00 +0.020 A ATOM 5 C LIG 1 -2.259 0.364 -0.210 0.00 0.00 +0.045 A ATOM 6 N LIG 1 -2.902 1.323 -0.990 0.00 0.00 -0.343 N ATOM 7 H LIG 1 -2.551 2.264 -0.836 0.00 0.00 +0.146 HD ATOM 8 C LIG 1 -4.348 1.281 -1.180 0.00 0.00 +0.102 C ATOM 9 C LIG 1 -4.792 -0.163 -1.378 0.00 0.00 +0.023 C ATOM 10 C LIG 1 -4.323 -1.040 -0.212 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -2.902 -0.750 0.195 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -2.247 -1.742 1.090 0.00 0.00 +0.254 A ATOM 13 O LIG 1 -2.829 -2.751 1.476 0.00 0.00 -0.268 OA ATOM 14 C LIG 1 -0.068 1.650 -0.261 0.00 0.00 +0.012 A ATOM 15 N LIG 1 -0.968 -1.470 1.482 0.00 0.00 -0.322 N ATOM 16 H LIG 1 -0.543 -2.155 2.091 0.00 0.00 +0.169 HD ATOM 17 C LIG 1 1.257 1.807 0.163 0.00 0.00 +0.005 A ENDROOT BRANCH 1 18 ATOM 18 C LIG 1 3.274 1.051 1.490 0.00 0.00 +0.116 C BRANCH 18 19 ATOM 19 N LIG 1 4.197 0.124 0.837 0.00 0.00 -0.312 NA ATOM 20 H LIG 1 3.820 -0.821 0.882 0.00 0.00 +0.122 HD BRANCH 19 22 ATOM 21 C LIG 1 5.495 -0.485 -1.133 0.00 0.00 +0.020 C ATOM 22 C LIG 1 4.470 0.479 -0.553 0.00 0.00 +0.078 C ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 3