REMARK Name = BDB062694 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.152 0.102 -0.905 0.00 0.00 +0.149 C ATOM 2 C LIG 1 0.386 0.158 0.433 0.00 0.00 +0.058 C ATOM 3 C LIG 1 -1.063 0.684 0.075 0.00 0.00 +0.032 C ATOM 4 C LIG 1 -1.046 0.678 -1.508 0.00 0.00 +0.067 C ATOM 5 N LIG 1 0.363 0.904 -1.865 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 0.622 1.886 -1.714 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 0.511 -1.106 1.276 0.00 0.00 -0.040 A ATOM 8 C LIG 1 0.331 -2.396 0.756 0.00 0.00 +0.024 A ATOM 9 C LIG 1 0.475 -3.520 1.573 0.00 0.00 +0.041 A ATOM 10 CL LIG 1 0.249 -5.090 0.907 0.00 0.00 -0.084 Cl ATOM 11 C LIG 1 0.801 -3.382 2.918 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.985 -2.110 3.452 0.00 0.00 +0.002 A ATOM 13 C LIG 1 0.841 -0.983 2.638 0.00 0.00 +0.004 A ENDBRANCH 2 7 BRANCH 3 14 ATOM 14 C LIG 1 -1.169 2.123 0.703 0.00 0.00 -0.038 A ATOM 15 C LIG 1 -1.256 2.265 2.107 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -1.341 3.521 2.717 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.335 4.668 1.936 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -1.441 6.214 2.681 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -1.240 4.567 0.554 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -1.155 3.308 -0.056 0.00 0.00 +0.006 A ENDBRANCH 3 14 BRANCH 1 23 ATOM 21 N LIG 1 3.431 -0.183 -0.114 0.00 0.00 -0.281 N ATOM 22 H LIG 1 3.074 -1.095 0.159 0.00 0.00 +0.155 HD ATOM 23 C LIG 1 2.568 0.698 -0.739 0.00 0.00 +0.235 C ATOM 24 O LIG 1 2.831 1.843 -1.096 0.00 0.00 -0.274 OA BRANCH 21 26 ATOM 25 C LIG 1 5.408 -1.051 0.934 0.00 0.00 +0.142 A ATOM 26 C LIG 1 4.779 0.013 0.249 0.00 0.00 +0.076 A ATOM 27 C LIG 1 5.496 1.178 -0.028 0.00 0.00 +0.028 A ATOM 28 C LIG 1 6.830 1.290 0.370 0.00 0.00 +0.017 A ATOM 29 C LIG 1 7.457 0.239 1.048 0.00 0.00 +0.062 A ATOM 30 C LIG 1 6.744 -0.934 1.330 0.00 0.00 +0.062 A BRANCH 25 32 ATOM 31 C LIG 1 5.183 -3.232 1.886 0.00 0.00 +0.277 C ATOM 32 O LIG 1 4.611 -2.151 1.159 0.00 0.00 -0.493 OA ENDBRANCH 25 32 BRANCH 29 33 ATOM 33 C LIG 1 8.875 0.410 1.447 0.00 0.00 +0.337 C ATOM 34 O LIG 1 9.563 1.392 1.240 0.00 0.00 -0.245 OA BRANCH 33 35 ATOM 35 O LIG 1 9.369 -0.662 2.093 0.00 0.00 -0.477 OA ATOM 36 H LIG 1 10.296 -0.407 2.287 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 29 33 ENDBRANCH 21 26 ENDBRANCH 1 23 BRANCH 3 37 ATOM 37 C LIG 1 -2.230 -0.192 0.652 0.00 0.00 +0.095 C BRANCH 37 38 ATOM 38 N LIG 1 -3.564 0.373 0.403 0.00 0.00 -0.311 NA ATOM 39 H LIG 1 -3.728 0.524 -0.590 0.00 0.00 +0.122 HD BRANCH 38 40 ATOM 40 C LIG 1 -4.623 -0.477 0.943 0.00 0.00 +0.116 C BRANCH 40 41 ATOM 41 C LIG 1 -5.980 0.124 0.678 0.00 0.00 -0.031 A ATOM 42 C LIG 1 -6.293 1.410 1.133 0.00 0.00 +0.024 A ATOM 43 C LIG 1 -7.554 1.921 0.875 0.00 0.00 +0.111 A ATOM 44 N LIG 1 -8.517 1.246 0.210 0.00 0.00 -0.263 NA ATOM 45 C LIG 1 -8.198 0.007 -0.218 0.00 0.00 +0.111 A ATOM 46 C LIG 1 -6.963 -0.590 -0.012 0.00 0.00 +0.024 A ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 3 37 BRANCH 4 47 ATOM 47 C LIG 1 -1.565 -0.607 -2.219 0.00 0.00 +0.025 C BRANCH 47 48 ATOM 48 C LIG 1 -1.592 -0.636 -3.781 0.00 0.00 -0.036 C ATOM 49 C LIG 1 -0.186 -0.737 -4.396 0.00 0.00 +0.010 C ATOM 50 C LIG 1 -2.376 -1.898 -4.206 0.00 0.00 +0.010 C ATOM 51 C LIG 1 -2.311 0.594 -4.356 0.00 0.00 +0.010 C ENDBRANCH 47 48 ENDBRANCH 4 47 TORSDOF 13