REMARK Name = BDB059491 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.351 0.372 1.895 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.293 0.388 0.671 0.00 0.00 +0.244 C ATOM 3 N LIG 1 -1.363 0.733 -0.129 0.00 0.00 -0.309 N ATOM 4 H LIG 1 -1.163 0.966 -1.093 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.981 0.059 -0.024 0.00 0.00 +0.037 A ATOM 6 C LIG 1 2.184 0.287 0.656 0.00 0.00 +0.017 A ATOM 7 C LIG 1 3.414 -0.004 0.048 0.00 0.00 -0.040 A ATOM 8 C LIG 1 4.700 0.291 0.779 0.00 0.00 +0.054 C ATOM 9 C LIG 1 5.869 -0.509 0.210 0.00 0.00 +0.113 C ATOM 10 N LIG 1 5.927 -0.373 -1.247 0.00 0.00 -0.293 N ATOM 11 C LIG 1 4.745 -0.844 -1.959 0.00 0.00 +0.143 C ATOM 12 C LIG 1 7.121 -0.366 -1.968 0.00 0.00 +0.247 C ATOM 13 O LIG 1 7.212 -0.771 -3.125 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 3.441 -0.515 -1.263 0.00 0.00 -0.027 A ATOM 15 C LIG 1 2.230 -0.764 -1.927 0.00 0.00 +0.006 A ATOM 16 C LIG 1 1.007 -0.484 -1.312 0.00 0.00 +0.013 A BRANCH 12 17 ATOM 17 C LIG 1 8.340 0.187 -1.333 0.00 0.00 +0.037 A ATOM 18 C LIG 1 8.317 1.442 -0.712 0.00 0.00 +0.014 A ATOM 19 C LIG 1 9.483 1.956 -0.142 0.00 0.00 +0.016 A ATOM 20 C LIG 1 10.668 1.221 -0.209 0.00 0.00 +0.018 A ATOM 21 BR LIG 1 12.245 1.917 0.564 0.00 0.00 -0.050 Br ATOM 22 C LIG 1 10.702 -0.018 -0.850 0.00 0.00 +0.016 A ATOM 23 C LIG 1 9.536 -0.534 -1.420 0.00 0.00 +0.014 A ENDBRANCH 12 17 ENDBRANCH 2 5 BRANCH 3 24 ATOM 24 C LIG 1 -2.605 1.269 0.422 0.00 0.00 +0.137 C BRANCH 24 25 ATOM 25 C LIG 1 -3.395 0.263 1.292 0.00 0.00 +0.145 C BRANCH 25 26 ATOM 26 O LIG 1 -2.891 0.273 2.632 0.00 0.00 -0.389 OA ATOM 27 H LIG 1 -1.913 0.202 2.571 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -4.896 0.654 1.310 0.00 0.00 +0.117 C BRANCH 28 29 ATOM 29 N LIG 1 -5.786 -0.229 2.093 0.00 0.00 -0.295 NA ATOM 30 C LIG 1 -7.165 0.289 2.125 0.00 0.00 +0.120 C ATOM 31 C LIG 1 -7.969 0.029 0.867 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -7.618 -1.015 -0.012 0.00 0.00 -0.042 A ATOM 33 C LIG 1 -8.397 -1.254 -1.152 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -9.528 -0.479 -1.409 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -9.888 0.542 -0.531 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.374 -1.833 0.238 0.00 0.00 +0.051 C ATOM 37 C LIG 1 -9.115 0.793 0.603 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -5.807 -1.630 1.652 0.00 0.00 +0.089 C ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 7