REMARK Name = BDB060501 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.730 0.584 1.231 0.00 0.00 -0.314 N ATOM 2 C LIG 1 -0.915 1.135 0.281 0.00 0.00 +0.167 A ATOM 3 C LIG 1 0.274 0.430 0.377 0.00 0.00 +0.148 A ATOM 4 C LIG 1 1.310 0.793 -0.508 0.00 0.00 +0.151 A ATOM 5 N LIG 1 1.073 1.810 -1.375 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -0.138 2.399 -1.352 0.00 0.00 +0.226 A ATOM 7 CL LIG 1 -0.363 3.663 -2.483 0.00 0.00 -0.041 Cl ATOM 8 N LIG 1 0.195 -0.521 1.372 0.00 0.00 -0.231 NA ATOM 9 N LIG 1 -1.202 2.132 -0.568 0.00 0.00 -0.198 NA ATOM 10 C LIG 1 -1.018 -0.398 1.867 0.00 0.00 +0.201 A ENDROOT BRANCH 4 11 ATOM 11 N LIG 1 2.533 0.121 -0.509 0.00 0.00 -0.323 N ATOM 12 H LIG 1 2.654 -0.411 0.351 0.00 0.00 +0.148 HD BRANCH 11 13 ATOM 13 C LIG 1 3.678 0.913 -0.912 0.00 0.00 +0.138 C BRANCH 13 14 ATOM 14 C LIG 1 4.932 0.087 -0.738 0.00 0.00 -0.029 A ATOM 15 C LIG 1 5.212 -0.966 -1.623 0.00 0.00 +0.020 A ATOM 16 C LIG 1 6.361 -1.736 -1.455 0.00 0.00 +0.018 A ATOM 17 BR LIG 1 6.727 -3.150 -2.656 0.00 0.00 -0.050 Br ATOM 18 C LIG 1 7.242 -1.475 -0.407 0.00 0.00 +0.015 A ATOM 19 C LIG 1 6.967 -0.437 0.483 0.00 0.00 +0.001 A ATOM 20 C LIG 1 5.818 0.339 0.321 0.00 0.00 +0.005 A ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 C LIG 1 -3.091 0.983 1.533 0.00 0.00 +0.141 C BRANCH 21 23 ATOM 22 C LIG 1 -4.222 -0.643 -0.114 0.00 0.00 +0.158 C ATOM 23 C LIG 1 -4.063 0.809 0.359 0.00 0.00 +0.097 C ATOM 24 S LIG 1 -5.746 1.303 0.915 0.00 0.00 -0.150 S ATOM 25 C LIG 1 -6.445 -0.375 0.885 0.00 0.00 +0.103 C ATOM 26 C LIG 1 -5.245 -1.312 0.812 0.00 0.00 +0.154 C BRANCH 22 27 ATOM 27 O LIG 1 -4.733 -0.706 -1.458 0.00 0.00 -0.388 OA ATOM 28 H LIG 1 -4.108 -0.233 -2.038 0.00 0.00 +0.210 HD ENDBRANCH 22 27 BRANCH 26 29 ATOM 29 O LIG 1 -5.623 -2.580 0.283 0.00 0.00 -0.388 OA ATOM 30 H LIG 1 -5.705 -2.444 -0.685 0.00 0.00 +0.210 HD ENDBRANCH 26 29 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 7