REMARK Name = BDB006249 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.302 0.361 -0.140 0.00 0.00 -0.232 N ATOM 2 C LIG 1 1.217 -0.130 -0.893 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.104 0.361 -0.243 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.378 0.420 -0.299 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -1.682 1.274 0.885 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -0.516 1.806 1.491 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.410 2.636 2.378 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.572 1.176 0.774 0.00 0.00 +0.154 A ATOM 9 N LIG 1 1.893 1.228 0.843 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.016 1.614 1.248 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -3.441 1.759 2.588 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -2.583 1.467 3.791 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -4.770 2.152 2.855 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -5.688 2.346 1.826 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.284 2.150 0.515 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.408 2.369 -0.769 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -3.968 1.786 0.226 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -1.884 -1.010 -0.183 0.00 0.00 -0.019 A ATOM 19 C LIG 1 -2.569 -1.645 -1.248 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -2.871 -0.949 -2.548 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.025 -2.968 -1.087 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -2.804 -3.661 0.101 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.367 -5.278 0.266 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.135 -3.051 1.153 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.682 -1.739 1.013 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 4.668 0.970 -0.215 0.00 0.00 +0.145 A ATOM 27 C LIG 1 3.666 -0.007 -0.187 0.00 0.00 +0.107 A ATOM 28 C LIG 1 4.014 -1.361 -0.118 0.00 0.00 +0.031 A ATOM 29 C LIG 1 5.359 -1.737 -0.124 0.00 0.00 +0.002 A ATOM 30 C LIG 1 6.356 -0.765 -0.195 0.00 0.00 +0.004 A ATOM 31 C LIG 1 6.012 0.587 -0.244 0.00 0.00 +0.048 A BRANCH 26 33 ATOM 32 C LIG 1 4.650 3.022 0.831 0.00 0.00 +0.277 C ATOM 33 O LIG 1 4.353 2.296 -0.363 0.00 0.00 -0.493 OA ENDBRANCH 26 33 ENDBRANCH 1 27 BRANCH 2 34 ATOM 34 C LIG 1 1.268 -0.883 -2.200 0.00 0.00 +0.032 C ATOM 35 C LIG 1 1.270 -2.399 -2.035 0.00 0.00 +0.014 C ATOM 36 C LIG 1 2.359 -0.410 -3.158 0.00 0.00 +0.014 C ENDBRANCH 2 34 TORSDOF 5