REMARK Name = BDB010104 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.879 -2.246 -0.795 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.849 -1.319 -0.723 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.278 -1.967 -0.261 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.126 -3.283 -0.131 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.673 -4.288 0.258 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.929 -3.863 0.494 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.413 -2.608 0.400 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.591 -1.606 0.032 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.438 -3.443 -0.455 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 6.172 0.343 -0.490 0.00 0.00 +0.044 C ATOM 11 C LIG 1 5.345 -0.743 -1.112 0.00 0.00 -0.050 A ATOM 12 C LIG 1 4.041 -0.988 -0.657 0.00 0.00 +0.015 A ATOM 13 C LIG 1 3.244 -1.976 -1.252 0.00 0.00 +0.018 A ATOM 14 C LIG 1 3.779 -2.739 -2.297 0.00 0.00 +0.011 A ATOM 15 C LIG 1 5.069 -2.493 -2.766 0.00 0.00 +0.001 A ATOM 16 C LIG 1 5.845 -1.491 -2.183 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 -2.880 -4.946 0.928 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -4.057 -4.796 1.208 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -2.252 -6.155 0.978 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -1.306 -6.055 0.717 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 -2.056 -0.300 -0.048 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -1.362 0.386 0.221 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.395 0.001 0.487 0.00 0.00 +0.074 C ATOM 24 C LIG 1 -3.295 0.168 2.010 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 -3.985 1.254 -0.256 0.00 0.00 -0.020 C ATOM 26 C LIG 1 -3.152 2.531 -0.031 0.00 0.00 +0.012 C ATOM 27 C LIG 1 -4.047 0.974 -1.775 0.00 0.00 +0.012 C ATOM 28 C LIG 1 -5.426 1.528 0.224 0.00 0.00 +0.012 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 29 ATOM 29 C LIG 1 0.900 0.050 -1.221 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 1.052 1.115 -0.154 0.00 0.00 -0.028 A ATOM 31 C LIG 1 1.008 2.458 -0.564 0.00 0.00 +0.006 A ATOM 32 C LIG 1 1.125 3.498 0.361 0.00 0.00 +0.013 A ATOM 33 C LIG 1 1.286 3.224 1.725 0.00 0.00 +0.055 A ATOM 34 C LIG 1 1.345 1.887 2.138 0.00 0.00 +0.013 A ATOM 35 C LIG 1 1.228 0.845 1.212 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 1.435 4.349 2.721 0.00 0.00 +0.417 C ATOM 37 F LIG 1 1.053 4.002 3.982 0.00 0.00 -0.166 F ATOM 38 F LIG 1 0.695 5.445 2.397 0.00 0.00 -0.166 F ATOM 39 F LIG 1 2.722 4.780 2.823 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 9