REMARK Name = BDB065164 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.656 -0.426 -0.416 0.00 0.00 +0.131 C ATOM 2 C LIG 1 -2.526 0.751 -0.729 0.00 0.00 +0.113 C ATOM 3 C LIG 1 -3.881 -0.007 -0.784 0.00 0.00 +0.172 C ATOM 4 C LIG 1 -5.096 0.727 -0.257 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -5.915 1.093 -1.330 0.00 0.00 +0.041 A ATOM 6 C LIG 1 -7.093 1.792 -1.170 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -7.462 2.120 0.135 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -6.672 1.736 1.232 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -8.921 2.992 0.407 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -5.399 0.597 -2.518 0.00 0.00 -0.283 N ATOM 11 H LIG 1 -5.832 0.668 -3.429 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -5.483 1.025 1.040 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -4.235 -0.139 -2.299 0.00 0.00 +0.248 C ATOM 14 O LIG 1 -3.608 -0.715 -3.174 0.00 0.00 -0.273 OA ATOM 15 N LIG 1 -3.594 -1.311 -0.139 0.00 0.00 -0.204 N ATOM 16 N LIG 1 -2.238 -1.526 -0.041 0.00 0.00 -0.177 NA ENDROOT BRANCH 15 17 ATOM 17 C LIG 1 -4.437 -2.413 0.015 0.00 0.00 +0.053 A ATOM 18 C LIG 1 -5.765 -2.458 -0.434 0.00 0.00 +0.026 A ATOM 19 C LIG 1 -6.577 -3.586 -0.242 0.00 0.00 +0.022 A ATOM 20 C LIG 1 -6.075 -4.703 0.412 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 -7.071 -6.084 0.648 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -4.768 -4.701 0.874 0.00 0.00 +0.022 A ATOM 23 C LIG 1 -3.968 -3.568 0.676 0.00 0.00 +0.026 A ENDBRANCH 15 17 BRANCH 2 24 ATOM 24 C LIG 1 -2.391 1.875 0.284 0.00 0.00 -0.032 A ATOM 25 C LIG 1 -2.186 1.637 1.652 0.00 0.00 +0.049 A ATOM 26 C LIG 1 -2.086 2.701 2.543 0.00 0.00 +0.117 A ATOM 27 C LIG 1 -2.184 4.015 2.103 0.00 0.00 +0.045 A ATOM 28 C LIG 1 -2.389 4.266 0.748 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -2.493 3.205 -0.155 0.00 0.00 +0.004 A BRANCH 26 30 ATOM 30 O LIG 1 -1.895 2.405 3.861 0.00 0.00 -0.507 OA ATOM 31 H LIG 1 -1.784 3.235 4.353 0.00 0.00 +0.292 HD ENDBRANCH 26 30 ENDBRANCH 2 24 BRANCH 1 33 ATOM 32 O LIG 1 0.331 0.676 -1.031 0.00 0.00 -0.268 OA ATOM 33 C LIG 1 -0.151 -0.317 -0.511 0.00 0.00 +0.265 C ATOM 34 N LIG 1 0.483 -1.419 0.020 0.00 0.00 -0.280 N ATOM 35 H LIG 1 -0.145 -2.147 0.353 0.00 0.00 +0.155 HD BRANCH 34 36 ATOM 36 C LIG 1 1.864 -1.657 0.122 0.00 0.00 +0.036 A ATOM 37 C LIG 1 2.841 -0.744 -0.291 0.00 0.00 +0.051 A ATOM 38 C LIG 1 4.205 -1.050 -0.152 0.00 0.00 +0.067 A ATOM 39 C LIG 1 4.583 -2.280 0.405 0.00 0.00 +0.028 A ATOM 40 C LIG 1 3.612 -3.191 0.818 0.00 0.00 +0.004 A ATOM 41 C LIG 1 2.260 -2.880 0.677 0.00 0.00 +0.023 A BRANCH 38 42 ATOM 42 N LIG 1 5.212 -0.132 -0.567 0.00 0.00 -0.239 N ATOM 43 N LIG 1 6.526 -0.434 -0.418 0.00 0.00 -0.166 NA ATOM 44 C LIG 1 7.206 0.619 -0.898 0.00 0.00 +0.093 A ATOM 45 C LIG 1 6.307 1.613 -1.359 0.00 0.00 +0.050 A ATOM 46 C LIG 1 5.049 1.109 -1.135 0.00 0.00 +0.115 A BRANCH 44 47 ATOM 47 C LIG 1 8.676 0.645 -0.902 0.00 0.00 +0.002 A ATOM 48 C LIG 1 9.386 1.698 -1.499 0.00 0.00 +0.010 A ATOM 49 C LIG 1 10.784 1.712 -1.494 0.00 0.00 +0.001 A ATOM 50 C LIG 1 11.493 0.675 -0.892 0.00 0.00 +0.000 A ATOM 51 C LIG 1 10.805 -0.378 -0.295 0.00 0.00 +0.001 A ATOM 52 C LIG 1 9.407 -0.392 -0.301 0.00 0.00 +0.010 A ENDBRANCH 44 47 ENDBRANCH 38 42 ENDBRANCH 34 36 ENDBRANCH 1 33 TORSDOF 7