REMARK Name = BDB008709 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.682 -0.681 1.103 0.00 0.00 +0.148 A ATOM 2 N LIG 1 0.520 -0.663 0.344 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.399 -1.494 0.955 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.273 -1.972 2.065 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.238 -2.847 2.944 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.485 -3.224 2.605 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.214 -2.820 1.547 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.696 -1.923 0.685 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.534 -1.470 2.151 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 5.287 -0.229 0.110 0.00 0.00 -0.044 A ATOM 11 C LIG 1 4.051 -0.801 0.441 0.00 0.00 +0.019 A ATOM 12 C LIG 1 2.938 -0.005 0.764 0.00 0.00 +0.060 A ATOM 13 C LIG 1 3.080 1.391 0.801 0.00 0.00 +0.141 A ATOM 14 C LIG 1 4.301 1.971 0.445 0.00 0.00 +0.047 A ATOM 15 C LIG 1 5.394 1.167 0.108 0.00 0.00 +0.007 A BRANCH 10 17 ATOM 16 C LIG 1 7.054 -0.837 -1.595 0.00 0.00 +0.012 C ATOM 17 C LIG 1 6.473 -1.123 -0.208 0.00 0.00 +0.013 C ATOM 18 C LIG 1 7.553 -1.011 0.871 0.00 0.00 +0.012 C ENDBRANCH 10 17 BRANCH 13 19 ATOM 19 O LIG 1 1.981 2.124 1.151 0.00 0.00 -0.405 OA BRANCH 19 20 ATOM 20 C LIG 1 2.229 3.247 1.989 0.00 0.00 +0.575 C ATOM 21 F LIG 1 2.718 4.282 1.271 0.00 0.00 -0.133 F ATOM 22 F LIG 1 3.082 2.947 2.990 0.00 0.00 -0.133 F ATOM 23 F LIG 1 1.056 3.634 2.536 0.00 0.00 -0.133 F ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 1 12 BRANCH 6 24 ATOM 24 C LIG 1 -2.113 -4.216 3.546 0.00 0.00 +0.375 C ATOM 25 O LIG 1 -3.232 -4.689 3.447 0.00 0.00 -0.242 OA BRANCH 24 26 ATOM 26 O LIG 1 -1.258 -4.534 4.560 0.00 0.00 -0.475 OA ATOM 27 H LIG 1 -0.411 -4.041 4.455 0.00 0.00 +0.296 HD ENDBRANCH 24 26 ENDBRANCH 6 24 BRANCH 8 28 ATOM 28 N LIG 1 -2.432 -1.481 -0.411 0.00 0.00 -0.324 N ATOM 29 H LIG 1 -2.318 -0.483 -0.550 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.837 -1.910 -0.495 0.00 0.00 +0.072 C ATOM 31 C LIG 1 -3.913 -3.300 -1.135 0.00 0.00 +0.028 C BRANCH 30 32 ATOM 32 C LIG 1 -4.617 -0.923 -1.375 0.00 0.00 +0.009 C ATOM 33 C LIG 1 -6.167 -1.063 -1.381 0.00 0.00 +0.005 C ATOM 34 C LIG 1 -6.234 0.476 -1.457 0.00 0.00 +0.001 C ATOM 35 C LIG 1 -4.846 0.501 -0.788 0.00 0.00 +0.005 C ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 8 28 BRANCH 2 36 ATOM 36 C LIG 1 0.364 -0.027 -0.959 0.00 0.00 +0.159 C BRANCH 36 37 ATOM 37 C LIG 1 -0.493 1.222 -0.972 0.00 0.00 -0.028 A ATOM 38 C LIG 1 -0.962 1.870 0.181 0.00 0.00 +0.006 A ATOM 39 C LIG 1 -1.746 3.025 0.086 0.00 0.00 +0.013 A ATOM 40 C LIG 1 -2.077 3.564 -1.163 0.00 0.00 +0.055 A ATOM 41 C LIG 1 -1.612 2.921 -2.316 0.00 0.00 +0.013 A ATOM 42 C LIG 1 -0.828 1.769 -2.221 0.00 0.00 +0.006 A BRANCH 40 43 ATOM 43 C LIG 1 -2.945 4.794 -1.280 0.00 0.00 +0.417 C ATOM 44 F LIG 1 -4.192 4.500 -1.741 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -2.434 5.717 -2.143 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -3.125 5.449 -0.101 0.00 0.00 -0.166 F ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 12