REMARK Name = BDB026748 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.348 0.308 0.446 0.00 0.00 -0.279 N ATOM 2 C LIG 1 0.160 -0.789 -0.400 0.00 0.00 +0.140 C ATOM 3 C LIG 1 0.898 -1.915 0.391 0.00 0.00 +0.174 C ATOM 4 O LIG 1 1.974 -1.327 1.136 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 1.530 -0.301 2.017 0.00 0.00 +0.209 C ATOM 6 C LIG 1 0.365 0.645 1.602 0.00 0.00 +0.246 C ATOM 7 O LIG 1 0.094 1.625 2.296 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.813 -1.361 -1.430 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -2.081 -1.853 -1.080 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -2.945 -2.368 -2.051 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.549 -2.400 -3.384 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -3.614 -3.025 -4.580 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -1.295 -1.922 -3.755 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.432 -1.408 -2.784 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 0.141 -2.904 1.267 0.00 0.00 -0.017 A ATOM 16 C LIG 1 0.568 -4.246 1.286 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -0.074 -5.199 2.082 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.147 -4.822 2.881 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -1.940 -5.993 3.860 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -1.577 -3.500 2.894 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -0.932 -2.547 2.098 0.00 0.00 +0.007 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 -1.353 1.257 -0.099 0.00 0.00 +0.146 C BRANCH 22 23 ATOM 23 C LIG 1 -2.653 1.060 0.614 0.00 0.00 +0.169 A ATOM 24 N LIG 1 -3.867 1.251 0.013 0.00 0.00 -0.241 N ATOM 25 H LIG 1 -4.094 1.567 -0.921 0.00 0.00 +0.192 HD ATOM 26 N LIG 1 -4.854 0.919 0.853 0.00 0.00 -0.047 NA ATOM 27 N LIG 1 -4.248 0.536 1.966 0.00 0.00 -0.023 NA ATOM 28 N LIG 1 -2.884 0.608 1.831 0.00 0.00 -0.112 NA ENDBRANCH 22 23 BRANCH 22 29 ATOM 29 C LIG 1 -0.888 2.732 -0.122 0.00 0.00 +0.030 C BRANCH 29 31 ATOM 30 C LIG 1 -1.467 3.279 -2.557 0.00 0.00 +0.004 C ATOM 31 C LIG 1 -1.648 3.647 -1.093 0.00 0.00 -0.001 C ENDBRANCH 29 31 ENDBRANCH 22 29 ENDBRANCH 1 22 BRANCH 5 32 ATOM 32 C LIG 1 2.759 0.537 2.429 0.00 0.00 +0.076 C BRANCH 32 33 ATOM 33 C LIG 1 3.353 1.339 1.286 0.00 0.00 -0.042 A ATOM 34 C LIG 1 3.008 2.685 1.107 0.00 0.00 +0.043 A ATOM 35 C LIG 1 3.533 3.405 0.035 0.00 0.00 +0.141 A ATOM 36 F LIG 1 3.168 4.686 -0.118 0.00 0.00 -0.204 F ATOM 37 C LIG 1 4.407 2.808 -0.868 0.00 0.00 +0.087 A ATOM 38 C LIG 1 4.762 1.466 -0.693 0.00 0.00 +0.022 A ATOM 39 C LIG 1 4.236 0.737 0.377 0.00 0.00 +0.005 A BRANCH 37 40 ATOM 40 C LIG 1 4.927 3.554 -1.970 0.00 0.00 +0.102 C ATOM 41 N LIG 1 5.357 4.126 -2.885 0.00 0.00 -0.191 NA ENDBRANCH 37 40 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 9