REMARK Name = BDB009936 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.476 -1.875 0.603 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.517 -1.014 0.091 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.581 -1.064 0.924 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.213 -1.960 1.911 0.00 0.00 +0.184 A ATOM 5 N LIG 1 1.004 -2.336 2.928 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 2.212 -1.746 2.862 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.655 -0.857 1.951 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.843 -0.477 0.948 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.054 -2.420 1.728 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 14 ATOM 10 C LIG 1 -6.680 -2.886 -1.688 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -5.325 -2.602 -1.110 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -5.202 -1.912 0.101 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -3.942 -1.679 0.658 0.00 0.00 +0.012 A ATOM 14 C LIG 1 -2.787 -2.130 0.010 0.00 0.00 +0.018 A ATOM 15 C LIG 1 -2.911 -2.853 -1.181 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -4.171 -3.086 -1.738 0.00 0.00 +0.004 A ENDBRANCH 1 14 BRANCH 6 17 ATOM 17 C LIG 1 3.159 -2.143 3.962 0.00 0.00 +0.375 C ATOM 18 O LIG 1 4.298 -1.734 4.109 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 2.577 -3.043 4.805 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 1.657 -3.240 4.507 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 2.242 0.467 0.004 0.00 0.00 -0.324 N ATOM 22 H LIG 1 1.567 1.228 0.018 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 3.616 0.974 0.095 0.00 0.00 +0.072 C ATOM 24 C LIG 1 3.656 2.363 -0.557 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 4.531 0.040 -0.659 0.00 0.00 +0.009 C ATOM 26 C LIG 1 5.308 -1.039 0.055 0.00 0.00 +0.005 C ATOM 27 C LIG 1 6.030 0.148 -0.513 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 28 ATOM 28 C LIG 1 -0.625 -0.245 -1.144 0.00 0.00 +0.159 C BRANCH 28 29 ATOM 29 C LIG 1 -0.848 1.235 -0.922 0.00 0.00 -0.028 A ATOM 30 C LIG 1 -0.211 2.155 -1.770 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -0.405 3.529 -1.611 0.00 0.00 +0.013 A ATOM 32 C LIG 1 -1.251 4.018 -0.607 0.00 0.00 +0.055 A ATOM 33 C LIG 1 -1.914 3.101 0.219 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -1.719 1.725 0.061 0.00 0.00 +0.006 A BRANCH 32 35 ATOM 35 C LIG 1 -1.480 5.502 -0.452 0.00 0.00 +0.417 C ATOM 36 F LIG 1 -2.483 5.956 -1.252 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -1.820 5.862 0.817 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -0.382 6.244 -0.767 0.00 0.00 -0.166 F ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 9