REMARK Name = BDB009540 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.449 -2.024 -0.600 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.562 -1.048 -0.169 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.645 -1.268 -0.798 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.414 -2.381 -1.587 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -1.342 -2.973 -2.356 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -2.537 -2.362 -2.251 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.855 -1.274 -1.520 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.904 -0.677 -0.777 0.00 0.00 +0.149 A ATOM 9 N LIG 1 0.873 -2.811 -1.490 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 4.800 -3.218 2.925 0.00 0.00 +0.044 C ATOM 11 C LIG 1 4.477 -2.714 1.550 0.00 0.00 -0.050 A ATOM 12 C LIG 1 3.144 -2.599 1.130 0.00 0.00 +0.015 A ATOM 13 C LIG 1 2.837 -2.158 -0.164 0.00 0.00 +0.018 A ATOM 14 C LIG 1 3.876 -1.877 -1.058 0.00 0.00 +0.011 A ATOM 15 C LIG 1 5.204 -2.003 -0.653 0.00 0.00 +0.001 A ATOM 16 C LIG 1 5.503 -2.419 0.645 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 -3.630 -2.990 -3.073 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -4.785 -2.606 -3.144 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -3.164 -4.076 -3.754 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -2.207 -4.214 -3.557 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 -2.174 0.475 -0.041 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -1.498 1.188 -0.300 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.547 0.997 -0.085 0.00 0.00 +0.072 C ATOM 24 C LIG 1 -3.501 2.491 0.249 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 -4.409 0.184 0.857 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -4.088 0.082 2.332 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -5.350 0.768 1.889 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 28 ATOM 28 C LIG 1 0.837 -0.024 0.832 0.00 0.00 +0.159 C BRANCH 28 29 ATOM 29 C LIG 1 1.007 1.364 0.253 0.00 0.00 -0.028 A ATOM 30 C LIG 1 0.494 2.464 0.960 0.00 0.00 +0.006 A ATOM 31 C LIG 1 0.646 3.764 0.471 0.00 0.00 +0.013 A ATOM 32 C LIG 1 1.337 3.999 -0.725 0.00 0.00 +0.055 A ATOM 33 C LIG 1 1.863 2.904 -1.424 0.00 0.00 +0.013 A ATOM 34 C LIG 1 1.710 1.603 -0.935 0.00 0.00 +0.006 A BRANCH 32 35 ATOM 35 C LIG 1 1.483 5.402 -1.264 0.00 0.00 +0.417 C ATOM 36 F LIG 1 2.585 5.564 -2.047 0.00 0.00 -0.166 F ATOM 37 F LIG 1 1.583 6.340 -0.282 0.00 0.00 -0.166 F ATOM 38 F LIG 1 0.420 5.772 -2.029 0.00 0.00 -0.166 F ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 9