REMARK Name = BDB052484 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 BR LIG 1 4.784 -5.202 0.181 0.00 0.00 -0.047 Br ATOM 2 C LIG 1 2.982 -4.666 0.459 0.00 0.00 +0.059 A ATOM 3 C LIG 1 2.588 -3.320 0.318 0.00 0.00 +0.073 A ATOM 4 C LIG 1 1.222 -3.115 0.560 0.00 0.00 +0.108 A ATOM 5 C LIG 1 0.355 -4.142 0.903 0.00 0.00 +0.180 A ATOM 6 N LIG 1 -0.919 -3.682 1.080 0.00 0.00 -0.208 NA ATOM 7 C LIG 1 -0.873 -2.380 0.858 0.00 0.00 +0.141 A ATOM 8 N LIG 1 0.736 -5.429 1.039 0.00 0.00 -0.233 NA ATOM 9 N LIG 1 0.413 -2.009 0.535 0.00 0.00 -0.335 N ATOM 10 H LIG 1 0.716 -1.076 0.308 0.00 0.00 +0.167 HD ATOM 11 C LIG 1 2.050 -5.641 0.808 0.00 0.00 +0.130 A ENDROOT BRANCH 3 12 ATOM 12 N LIG 1 3.506 -2.320 -0.036 0.00 0.00 -0.325 N ATOM 13 C LIG 1 3.729 -1.298 1.004 0.00 0.00 +0.120 C ATOM 14 C LIG 1 4.886 -0.361 0.585 0.00 0.00 +0.103 C ATOM 15 N LIG 1 4.655 0.269 -0.742 0.00 0.00 -0.295 NA ATOM 16 C LIG 1 4.454 -0.805 -1.747 0.00 0.00 +0.103 C ATOM 17 C LIG 1 3.286 -1.750 -1.378 0.00 0.00 +0.120 C BRANCH 15 18 ATOM 18 C LIG 1 5.792 1.119 -1.136 0.00 0.00 +0.122 C BRANCH 18 19 ATOM 19 C LIG 1 5.891 2.380 -0.331 0.00 0.00 +0.003 A ATOM 20 C LIG 1 7.041 2.746 0.339 0.00 0.00 +0.119 A ATOM 21 N LIG 1 7.165 3.881 1.056 0.00 0.00 -0.243 NA ATOM 22 C LIG 1 6.081 4.671 1.085 0.00 0.00 +0.221 A ATOM 23 N LIG 1 4.912 4.430 0.472 0.00 0.00 -0.243 NA ATOM 24 C LIG 1 4.848 3.280 -0.228 0.00 0.00 +0.119 A ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 3 12 BRANCH 7 25 ATOM 25 C LIG 1 -2.013 -1.457 0.929 0.00 0.00 +0.017 A ATOM 26 C LIG 1 -3.295 -1.976 1.163 0.00 0.00 +0.012 A ATOM 27 C LIG 1 -4.413 -1.139 1.236 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -4.274 0.243 1.076 0.00 0.00 -0.033 A ATOM 29 C LIG 1 -2.995 0.769 0.848 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -1.877 -0.070 0.775 0.00 0.00 +0.012 A BRANCH 28 31 ATOM 31 C LIG 1 -5.478 1.158 1.160 0.00 0.00 +0.119 C BRANCH 31 32 ATOM 32 N LIG 1 -5.705 1.932 -0.071 0.00 0.00 -0.294 NA ATOM 33 C LIG 1 -6.755 2.957 0.116 0.00 0.00 +0.113 C ATOM 34 C LIG 1 -8.128 2.535 -0.430 0.00 0.00 +0.175 C ATOM 35 O LIG 1 -8.111 2.244 -1.833 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 -6.832 1.791 -2.299 0.00 0.00 +0.175 C ATOM 37 C LIG 1 -6.038 1.049 -1.213 0.00 0.00 +0.113 C ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 7 25 TORSDOF 6