REMARK Name = BDB010904 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.650 1.804 1.349 0.00 0.00 +0.154 A ATOM 2 N LIG 1 0.188 0.493 1.282 0.00 0.00 -0.321 N ATOM 3 C LIG 1 1.284 -0.345 1.413 0.00 0.00 +0.114 A ATOM 4 C LIG 1 2.366 0.519 1.466 0.00 0.00 +0.183 A ATOM 5 N LIG 1 3.648 0.138 1.542 0.00 0.00 -0.202 NA ATOM 6 C LIG 1 3.799 -1.189 1.563 0.00 0.00 +0.220 A ATOM 7 N LIG 1 2.820 -2.118 1.535 0.00 0.00 -0.221 NA ATOM 8 C LIG 1 1.531 -1.714 1.478 0.00 0.00 +0.102 A ATOM 9 N LIG 1 1.970 1.817 1.442 0.00 0.00 -0.209 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 5.183 -1.703 1.625 0.00 0.00 +0.287 A ATOM 11 O LIG 1 6.165 -0.765 1.653 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 7.312 -1.491 1.706 0.00 0.00 +0.436 A ATOM 13 O LIG 1 8.443 -1.041 1.744 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 6.937 -2.805 1.705 0.00 0.00 -0.208 N ATOM 15 H LIG 1 7.567 -3.595 1.739 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 5.586 -2.941 1.653 0.00 0.00 -0.127 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 0.538 -2.772 1.503 0.00 0.00 +0.022 A ATOM 18 C LIG 1 0.320 -3.598 0.393 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -0.646 -4.597 0.451 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -0.951 -5.594 -0.911 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -1.364 -4.755 1.625 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -1.174 -3.993 2.729 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -0.217 -3.037 2.647 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 0.312 4.086 2.326 0.00 0.00 +0.061 C ATOM 25 C LIG 1 -0.218 3.061 1.313 0.00 0.00 +0.193 C ATOM 26 F LIG 1 -1.471 2.734 1.764 0.00 0.00 -0.229 F BRANCH 25 27 ATOM 27 C LIG 1 -0.251 3.706 -0.070 0.00 0.00 +0.031 A ATOM 28 C LIG 1 -1.457 4.179 -0.600 0.00 0.00 +0.130 A ATOM 29 F LIG 1 -2.597 4.059 0.094 0.00 0.00 -0.205 F ATOM 30 C LIG 1 -1.519 4.782 -1.856 0.00 0.00 +0.039 A ATOM 31 C LIG 1 -0.359 4.936 -2.610 0.00 0.00 +0.003 A ATOM 32 C LIG 1 0.858 4.491 -2.099 0.00 0.00 +0.001 A ATOM 33 C LIG 1 0.914 3.887 -0.840 0.00 0.00 +0.010 A ENDBRANCH 25 27 ENDBRANCH 1 25 BRANCH 2 34 ATOM 34 C LIG 1 -1.196 0.081 1.102 0.00 0.00 +0.127 C BRANCH 34 35 ATOM 35 C LIG 1 -1.783 0.325 -0.303 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -3.239 -0.182 -0.376 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -3.332 -1.588 -0.963 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -2.772 -1.660 -2.395 0.00 0.00 -0.014 C ATOM 39 C LIG 1 -3.889 -1.579 -3.437 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -1.714 -0.578 -2.669 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -0.902 -0.271 -1.417 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 6