REMARK Name = BDB042385 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.889 0.814 0.380 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.274 -0.420 0.049 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.013 -0.432 -0.503 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.729 0.758 -0.711 0.00 0.00 -0.016 A ATOM 5 C LIG 1 0.114 1.971 -0.361 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -1.177 2.000 0.176 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.575 2.360 2.619 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -5.117 2.431 2.578 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -4.620 2.838 1.246 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -4.179 1.682 0.318 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -3.187 0.780 0.953 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -3.113 0.899 2.433 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -4.522 1.147 3.013 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 2.084 0.735 -1.286 0.00 0.00 -0.018 A ATOM 15 C LIG 1 2.338 0.089 -2.510 0.00 0.00 +0.009 A ATOM 16 C LIG 1 3.622 0.067 -3.061 0.00 0.00 +0.013 A ATOM 17 C LIG 1 4.678 0.677 -2.382 0.00 0.00 +0.037 A ATOM 18 C LIG 1 4.446 1.345 -1.177 0.00 0.00 +0.013 A ATOM 19 C LIG 1 3.158 1.366 -0.633 0.00 0.00 +0.009 A BRANCH 17 20 ATOM 20 C LIG 1 6.027 0.664 -2.993 0.00 0.00 +0.246 C ATOM 21 N LIG 1 7.112 0.233 -2.229 0.00 0.00 -0.304 N ATOM 22 C LIG 1 7.004 -0.601 -1.040 0.00 0.00 +0.132 C ATOM 23 C LIG 1 8.442 0.369 -2.795 0.00 0.00 +0.132 C ATOM 24 O LIG 1 6.128 1.057 -4.153 0.00 0.00 -0.270 OA ENDBRANCH 17 20 ENDBRANCH 4 14 BRANCH 2 25 ATOM 25 N LIG 1 -2.046 -1.601 0.211 0.00 0.00 -0.296 N ATOM 26 H LIG 1 -2.905 -1.330 0.697 0.00 0.00 +0.154 HD BRANCH 25 27 ATOM 27 C LIG 1 -1.613 -2.866 0.688 0.00 0.00 +0.148 A ATOM 28 C LIG 1 -2.573 -3.882 0.746 0.00 0.00 +0.102 A ATOM 29 C LIG 1 -2.106 -5.058 1.320 0.00 0.00 +0.155 A ATOM 30 CL LIG 1 -3.156 -6.404 1.572 0.00 0.00 -0.060 Cl ATOM 31 N LIG 1 -0.839 -5.299 1.698 0.00 0.00 -0.222 NA ATOM 32 C LIG 1 -0.005 -4.274 1.522 0.00 0.00 +0.225 A ATOM 33 N LIG 1 -0.326 -3.068 1.037 0.00 0.00 -0.219 NA BRANCH 28 34 ATOM 34 N LIG 1 -3.938 -3.629 0.459 0.00 0.00 -0.353 N ATOM 35 H LIG 1 -4.033 -2.941 -0.289 0.00 0.00 +0.143 HD ATOM 36 H LIG 1 -4.455 -4.484 0.261 0.00 0.00 +0.143 HD ENDBRANCH 28 34 ENDBRANCH 25 27 ENDBRANCH 2 25 TORSDOF 6