REMARK Name = BDB008676 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.646 -2.339 0.409 0.00 0.00 +0.163 A ATOM 2 N LIG 1 -0.862 -1.259 0.017 0.00 0.00 -0.314 N ATOM 3 C LIG 1 0.173 -1.129 0.923 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.008 -2.185 1.796 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.813 -2.474 2.814 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.849 -1.629 2.892 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.103 -0.568 2.091 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.258 -0.273 1.085 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.118 -2.906 1.484 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -2.468 -5.250 0.328 0.00 0.00 +0.046 C ATOM 11 C LIG 1 -3.272 -4.145 -0.293 0.00 0.00 -0.021 A ATOM 12 C LIG 1 -2.877 -2.802 -0.260 0.00 0.00 +0.109 A ATOM 13 N LIG 1 -3.618 -1.806 -0.812 0.00 0.00 -0.252 NA ATOM 14 C LIG 1 -4.782 -2.143 -1.407 0.00 0.00 +0.111 A ATOM 15 C LIG 1 -5.256 -3.437 -1.484 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -4.490 -4.449 -0.917 0.00 0.00 +0.007 A ENDBRANCH 1 12 BRANCH 6 17 ATOM 17 C LIG 1 2.854 -1.863 3.989 0.00 0.00 +0.375 C ATOM 18 O LIG 1 3.849 -1.194 4.223 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 2.573 -2.938 4.761 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 3.300 -2.959 5.416 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 1.472 0.834 0.267 0.00 0.00 -0.324 N ATOM 22 H LIG 1 0.600 1.348 0.172 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 2.605 1.714 0.598 0.00 0.00 +0.072 C ATOM 24 C LIG 1 2.296 3.105 0.035 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 3.910 1.132 0.037 0.00 0.00 +0.009 C ATOM 26 C LIG 1 4.110 0.982 -1.499 0.00 0.00 +0.005 C ATOM 27 C LIG 1 5.617 1.203 -1.247 0.00 0.00 +0.001 C ATOM 28 C LIG 1 5.219 1.975 0.030 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 29 ATOM 29 C LIG 1 -0.981 -0.517 -1.236 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 -1.517 0.891 -1.078 0.00 0.00 -0.028 A ATOM 31 C LIG 1 -1.046 1.895 -1.940 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -1.515 3.208 -1.837 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -2.474 3.547 -0.874 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -2.969 2.541 -0.034 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -2.499 1.229 -0.137 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 -3.004 4.956 -0.772 0.00 0.00 +0.417 C ATOM 37 F LIG 1 -3.276 5.330 0.511 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -4.165 5.125 -1.467 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -2.138 5.892 -1.257 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 9