REMARK Name = BDB008714 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.912 0.131 1.332 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.560 0.451 1.434 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.148 1.417 2.330 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.195 1.614 2.268 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 1.660 0.774 1.353 0.00 0.00 +0.162 A ATOM 6 N LIG 1 -0.964 2.087 3.152 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -2.242 1.706 3.026 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.616 -0.004 0.862 0.00 0.00 -0.314 N ATOM 9 N LIG 1 -2.739 0.779 2.174 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.082 0.723 0.965 0.00 0.00 +0.107 A ATOM 11 N LIG 1 3.424 -0.103 -0.048 0.00 0.00 -0.252 NA ATOM 12 C LIG 1 4.724 -0.134 -0.414 0.00 0.00 +0.112 A ATOM 13 C LIG 1 5.713 0.630 0.181 0.00 0.00 +0.029 A ATOM 14 C LIG 1 5.351 1.503 1.205 0.00 0.00 -0.008 A ATOM 15 C LIG 1 4.011 1.539 1.605 0.00 0.00 +0.040 A BRANCH 14 16 ATOM 16 C LIG 1 6.362 2.354 1.843 0.00 0.00 +0.019 A ATOM 17 S LIG 1 6.076 4.037 2.031 0.00 0.00 -0.097 S ATOM 18 C LIG 1 7.597 4.288 2.764 0.00 0.00 +0.046 A ATOM 19 C LIG 1 8.322 3.121 2.863 0.00 0.00 +0.008 A ATOM 20 C LIG 1 7.613 2.006 2.322 0.00 0.00 +0.016 A ENDBRANCH 14 16 ENDBRANCH 5 10 BRANCH 1 21 ATOM 21 N LIG 1 -2.407 -0.798 0.415 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -1.970 -0.635 -0.488 0.00 0.00 +0.148 HD BRANCH 21 24 ATOM 23 C LIG 1 -4.385 -1.854 1.409 0.00 0.00 +0.028 C ATOM 24 C LIG 1 -3.872 -0.920 0.310 0.00 0.00 +0.072 C BRANCH 24 25 ATOM 25 C LIG 1 -4.230 -1.421 -1.107 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -5.718 -1.699 -1.446 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -5.421 -3.207 -1.375 0.00 0.00 +0.001 C ATOM 28 C LIG 1 -3.924 -2.883 -1.526 0.00 0.00 +0.005 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 BRANCH 7 29 ATOM 29 C LIG 1 -3.255 2.372 3.920 0.00 0.00 +0.375 C ATOM 30 O LIG 1 -4.458 2.169 3.938 0.00 0.00 -0.242 OA BRANCH 29 31 ATOM 31 O LIG 1 -2.716 3.278 4.768 0.00 0.00 -0.475 OA ATOM 32 H LIG 1 -3.482 3.620 5.271 0.00 0.00 +0.296 HD ENDBRANCH 29 31 ENDBRANCH 7 29 BRANCH 8 33 ATOM 33 C LIG 1 0.723 -1.198 0.029 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 C LIG 1 0.387 -0.968 -1.429 0.00 0.00 -0.028 A ATOM 35 C LIG 1 -0.295 -1.972 -2.134 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -0.612 -1.813 -3.485 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -0.236 -0.652 -4.174 0.00 0.00 +0.055 A ATOM 38 C LIG 1 0.463 0.344 -3.479 0.00 0.00 +0.013 A ATOM 39 C LIG 1 0.778 0.183 -2.127 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 -0.587 -0.487 -5.633 0.00 0.00 +0.417 C ATOM 41 F LIG 1 -0.048 0.627 -6.200 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -1.932 -0.397 -5.834 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -0.165 -1.535 -6.395 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 10