REMARK Name = BDB009989 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.141 -0.956 -0.636 0.00 0.00 +0.169 A ATOM 2 N LIG 1 0.886 -0.486 -0.995 0.00 0.00 -0.314 N ATOM 3 C LIG 1 0.033 -1.572 -1.052 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.853 -2.656 -0.799 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.450 -3.936 -0.809 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -0.858 -4.043 -1.111 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -1.735 -3.052 -1.362 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.320 -1.772 -1.317 0.00 0.00 +0.149 A ATOM 9 N LIG 1 2.130 -2.273 -0.536 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 5.548 0.712 0.045 0.00 0.00 +0.012 A ATOM 11 S LIG 1 4.877 -0.842 -0.248 0.00 0.00 -0.069 S ATOM 12 C LIG 1 3.310 -0.149 -0.385 0.00 0.00 +0.144 A ATOM 13 N LIG 1 3.263 1.157 -0.221 0.00 0.00 -0.244 NA ATOM 14 C LIG 1 4.531 1.647 0.022 0.00 0.00 +0.123 A BRANCH 10 16 ATOM 15 C LIG 1 7.866 0.533 -0.922 0.00 0.00 +0.013 C ATOM 16 C LIG 1 7.018 0.937 0.285 0.00 0.00 +0.021 C ATOM 17 C LIG 1 7.504 0.241 1.557 0.00 0.00 +0.013 C ENDBRANCH 10 16 ENDBRANCH 1 12 BRANCH 6 18 ATOM 18 C LIG 1 -1.373 -5.457 -1.150 0.00 0.00 +0.375 C ATOM 19 O LIG 1 -2.519 -5.797 -1.388 0.00 0.00 -0.242 OA BRANCH 18 20 ATOM 20 O LIG 1 -0.376 -6.347 -0.877 0.00 0.00 -0.475 OA ATOM 21 H LIG 1 0.470 -5.867 -0.711 0.00 0.00 +0.296 HD ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 8 22 ATOM 22 N LIG 1 -2.215 -0.731 -1.529 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -2.008 0.068 -0.940 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.650 -1.046 -1.539 0.00 0.00 +0.072 C ATOM 25 C LIG 1 -4.351 0.080 -2.303 0.00 0.00 +0.028 C BRANCH 24 26 ATOM 26 C LIG 1 -4.179 -1.212 -0.107 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -5.708 -1.291 0.170 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -5.417 -0.628 1.533 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -4.156 -0.015 0.888 0.00 0.00 +0.005 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 8 22 BRANCH 2 30 ATOM 30 C LIG 1 0.556 0.875 -1.409 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 -0.191 1.673 -0.362 0.00 0.00 -0.028 A ATOM 32 C LIG 1 0.111 1.599 1.005 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -0.606 2.354 1.937 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -1.635 3.211 1.525 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -1.914 3.317 0.156 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -1.196 2.562 -0.775 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -2.403 4.040 2.525 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -2.348 3.543 3.793 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -1.941 5.318 2.602 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -3.728 4.137 2.222 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 10