REMARK Name = BDB047409 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.624 1.408 1.120 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.748 2.101 -0.077 0.00 0.00 +0.047 A ATOM 3 C LIG 1 0.339 2.188 -0.962 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.575 1.585 -0.684 0.00 0.00 +0.037 A ATOM 5 C LIG 1 1.682 0.903 0.538 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.598 0.814 1.423 0.00 0.00 +0.047 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 2.687 1.697 -1.595 0.00 0.00 -0.264 N ATOM 8 C LIG 1 4.043 1.308 -1.147 0.00 0.00 +0.121 C ATOM 9 C LIG 1 5.155 2.215 -1.749 0.00 0.00 +0.106 C ATOM 10 N LIG 1 4.775 2.994 -2.933 0.00 0.00 -0.306 NA ATOM 11 H LIG 1 4.320 3.855 -2.623 0.00 0.00 +0.122 HD ATOM 12 C LIG 1 3.804 2.248 -3.746 0.00 0.00 +0.178 C ATOM 13 C LIG 1 2.510 1.975 -2.966 0.00 0.00 +0.234 C ATOM 14 O LIG 1 1.436 1.973 -3.567 0.00 0.00 -0.274 OA BRANCH 8 15 ATOM 15 C LIG 1 4.323 -0.181 -1.448 0.00 0.00 +0.184 C BRANCH 15 16 ATOM 16 O LIG 1 5.487 -0.595 -0.730 0.00 0.00 -0.373 OA BRANCH 16 17 ATOM 17 C LIG 1 5.794 -1.968 -0.966 0.00 0.00 +0.195 C BRANCH 17 18 ATOM 18 C LIG 1 7.043 -2.314 -0.200 0.00 0.00 -0.019 A ATOM 19 C LIG 1 7.051 -3.364 0.729 0.00 0.00 +0.026 A ATOM 20 C LIG 1 8.220 -3.680 1.424 0.00 0.00 +0.043 A ATOM 21 CL LIG 1 8.209 -4.972 2.561 0.00 0.00 -0.083 Cl ATOM 22 C LIG 1 9.394 -2.963 1.206 0.00 0.00 +0.040 A ATOM 23 C LIG 1 9.391 -1.922 0.283 0.00 0.00 +0.043 A ATOM 24 CL LIG 1 10.835 -1.028 0.002 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 8.230 -1.597 -0.419 0.00 0.00 +0.026 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 8 15 ENDBRANCH 4 7 BRANCH 1 26 ATOM 26 O LIG 1 -1.594 1.245 2.067 0.00 0.00 -0.492 OA BRANCH 26 27 ATOM 27 C LIG 1 -2.881 1.795 1.780 0.00 0.00 +0.231 C BRANCH 27 28 ATOM 28 C LIG 1 -3.821 1.463 2.938 0.00 0.00 +0.069 C BRANCH 28 29 ATOM 29 C LIG 1 -4.116 -0.033 3.035 0.00 0.00 +0.163 C BRANCH 29 30 ATOM 30 O LIG 1 -4.770 -0.511 1.861 0.00 0.00 -0.375 OA BRANCH 30 31 ATOM 31 C LIG 1 -6.192 -0.367 1.915 0.00 0.00 +0.198 C BRANCH 31 33 ATOM 32 C LIG 1 -8.248 -0.658 0.475 0.00 0.00 +0.125 A ATOM 33 C LIG 1 -6.846 -0.743 0.602 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -6.087 -1.174 -0.499 0.00 0.00 +0.009 A ATOM 35 C LIG 1 -6.704 -1.513 -1.703 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -8.087 -1.426 -1.821 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -8.857 -1.001 -0.737 0.00 0.00 +0.046 A BRANCH 32 39 ATOM 38 C LIG 1 -10.337 -0.153 1.512 0.00 0.00 +0.277 C ATOM 39 O LIG 1 -8.919 -0.229 1.592 0.00 0.00 -0.495 OA ENDBRANCH 32 39 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 13