REMARK Name = BDB005327 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.747 1.408 0.036 0.00 0.00 +0.149 A ATOM 2 N LIG 1 -2.236 0.173 0.471 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.889 0.259 0.302 0.00 0.00 +0.076 A ATOM 4 C LIG 1 0.338 -0.533 0.527 0.00 0.00 +0.156 C ATOM 5 N LIG 1 1.350 0.486 0.131 0.00 0.00 -0.281 N ATOM 6 C LIG 1 0.792 1.717 -0.267 0.00 0.00 +0.268 C ATOM 7 O LIG 1 1.374 2.732 -0.608 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.630 1.517 -0.146 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.762 2.239 -0.297 0.00 0.00 -0.222 NA ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 0.453 -1.792 -0.305 0.00 0.00 -0.021 A ATOM 11 C LIG 1 0.795 -3.007 0.314 0.00 0.00 +0.007 A ATOM 12 C LIG 1 0.918 -4.180 -0.436 0.00 0.00 +0.020 A ATOM 13 C LIG 1 0.708 -4.148 -1.812 0.00 0.00 +0.041 A ATOM 14 CL LIG 1 0.858 -5.593 -2.733 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 0.379 -2.953 -2.447 0.00 0.00 +0.020 A ATOM 16 C LIG 1 0.255 -1.781 -1.698 0.00 0.00 +0.007 A ENDBRANCH 4 10 BRANCH 1 20 ATOM 17 C LIG 1 -6.731 2.642 0.051 0.00 0.00 +0.321 A ATOM 18 N LIG 1 -6.453 1.538 -0.658 0.00 0.00 -0.159 NA ATOM 19 C LIG 1 -5.159 1.155 -0.671 0.00 0.00 +0.231 A ATOM 20 C LIG 1 -4.151 1.803 0.020 0.00 0.00 +0.097 A ATOM 21 C LIG 1 -4.563 2.937 0.688 0.00 0.00 +0.133 A ATOM 22 N LIG 1 -5.841 3.368 0.737 0.00 0.00 -0.202 NA BRANCH 17 24 ATOM 23 C LIG 1 -8.928 2.376 -0.695 0.00 0.00 +0.280 C ATOM 24 O LIG 1 -8.027 3.102 0.129 0.00 0.00 -0.466 OA ENDBRANCH 17 24 BRANCH 19 25 ATOM 25 O LIG 1 -4.815 0.034 -1.405 0.00 0.00 -0.479 OA ATOM 26 C LIG 1 -5.867 -0.455 -2.231 0.00 0.00 +0.279 C ENDBRANCH 19 25 ENDBRANCH 1 20 BRANCH 5 27 ATOM 27 C LIG 1 2.783 0.251 0.287 0.00 0.00 +0.078 C ATOM 28 C LIG 1 3.401 1.154 1.363 0.00 0.00 +0.024 C ATOM 29 C LIG 1 4.892 0.874 1.536 0.00 0.00 +0.024 C ATOM 30 C LIG 1 5.654 0.995 0.211 0.00 0.00 +0.073 C ATOM 31 C LIG 1 5.029 0.099 -0.867 0.00 0.00 +0.024 C ATOM 32 C LIG 1 3.538 0.379 -1.043 0.00 0.00 +0.024 C BRANCH 30 33 ATOM 33 N LIG 1 7.057 0.658 0.411 0.00 0.00 -0.313 N ATOM 34 H LIG 1 7.279 -0.124 1.012 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 8.037 1.117 -0.441 0.00 0.00 +0.210 C ATOM 36 O LIG 1 7.830 1.887 -1.372 0.00 0.00 -0.276 OA ATOM 37 C LIG 1 9.412 0.580 -0.144 0.00 0.00 +0.109 C ENDBRANCH 30 33 ENDBRANCH 5 27 BRANCH 2 38 ATOM 38 C LIG 1 -2.993 -0.904 1.102 0.00 0.00 +0.083 C ATOM 39 C LIG 1 -2.510 -1.197 2.525 0.00 0.00 +0.030 C ATOM 40 C LIG 1 -3.035 -2.178 0.260 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 7