REMARK Name = BDB008800 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.248 -1.410 -0.177 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.961 -1.041 0.184 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.089 -1.968 -0.343 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.919 -2.893 -0.953 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.491 -4.006 -1.569 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -0.849 -4.122 -1.515 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -1.735 -3.272 -0.957 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.292 -2.148 -0.362 0.00 0.00 +0.149 A ATOM 9 N LIG 1 2.230 -2.542 -0.855 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 5.121 2.615 -0.823 0.00 0.00 +0.044 C ATOM 11 C LIG 1 4.844 1.323 -0.115 0.00 0.00 -0.050 A ATOM 12 C LIG 1 3.723 0.556 -0.454 0.00 0.00 +0.015 A ATOM 13 C LIG 1 3.458 -0.667 0.184 0.00 0.00 +0.021 A ATOM 14 C LIG 1 4.355 -1.153 1.155 0.00 0.00 -0.040 A ATOM 15 C LIG 1 4.141 -2.477 1.836 0.00 0.00 +0.044 C ATOM 16 C LIG 1 5.491 -0.392 1.472 0.00 0.00 +0.004 A ATOM 17 C LIG 1 5.731 0.833 0.846 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 18 ATOM 18 C LIG 1 -1.393 -5.355 -2.185 0.00 0.00 +0.375 C ATOM 19 O LIG 1 -2.569 -5.663 -2.274 0.00 0.00 -0.242 OA BRANCH 18 20 ATOM 20 O LIG 1 -0.385 -6.114 -2.702 0.00 0.00 -0.475 OA ATOM 21 H LIG 1 0.486 -5.685 -2.524 0.00 0.00 +0.296 HD ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 8 22 ATOM 22 N LIG 1 -2.187 -1.244 0.188 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -1.879 -0.280 0.164 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.618 -1.402 -0.101 0.00 0.00 +0.072 C ATOM 25 C LIG 1 -3.925 -0.857 -1.497 0.00 0.00 +0.028 C BRANCH 24 26 ATOM 26 C LIG 1 -4.404 -0.681 1.005 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -4.361 0.869 1.135 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -5.796 0.783 1.698 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -5.950 -0.538 0.914 0.00 0.00 +0.005 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 8 22 BRANCH 2 30 ATOM 30 C LIG 1 0.628 0.050 1.091 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 0.485 1.393 0.408 0.00 0.00 -0.028 A ATOM 32 C LIG 1 0.867 2.546 1.112 0.00 0.00 +0.006 A ATOM 33 C LIG 1 0.739 3.814 0.539 0.00 0.00 +0.013 A ATOM 34 C LIG 1 0.207 3.964 -0.748 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -0.182 2.817 -1.452 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -0.053 1.548 -0.879 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 0.095 5.331 -1.378 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -0.126 6.321 -0.469 0.00 0.00 -0.166 F ATOM 39 F LIG 1 1.225 5.683 -2.050 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -0.922 5.421 -2.280 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 9