REMARK Name = BDB010085 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.012 -2.062 -0.368 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -1.119 -1.052 -0.040 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.074 -1.107 -0.937 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.402 -2.161 -1.771 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.365 -2.595 -2.783 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.511 -1.893 -2.876 0.00 0.00 +0.242 A ATOM 7 N LIG 1 1.913 -0.853 -2.118 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.116 -0.411 -1.127 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.601 -2.711 -1.440 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -7.003 -2.082 -0.263 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -5.688 -2.348 0.407 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -4.485 -2.086 -0.263 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -3.252 -2.358 0.345 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -3.228 -2.944 1.616 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -4.421 -3.222 2.283 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.645 -2.925 1.682 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 2.429 -2.345 -3.980 0.00 0.00 +0.375 C ATOM 18 O LIG 1 3.509 -1.855 -4.259 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 1.894 -3.402 -4.656 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 1.018 -3.641 -4.271 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 1.477 0.685 -0.345 0.00 0.00 -0.327 N ATOM 22 H LIG 1 0.722 1.366 -0.366 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 2.762 1.319 -0.658 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 3.940 0.560 -0.021 0.00 0.00 +0.006 C ATOM 25 C LIG 1 5.275 1.190 -0.433 0.00 0.00 +0.005 C ATOM 26 C LIG 1 6.471 0.385 0.082 0.00 0.00 +0.000 C ATOM 27 C LIG 1 6.186 -0.377 1.377 0.00 0.00 +0.000 C ATOM 28 C LIG 1 5.158 0.343 2.237 0.00 0.00 +0.000 C ATOM 29 C LIG 1 3.817 0.507 1.517 0.00 0.00 +0.005 C ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 30 ATOM 30 C LIG 1 -1.230 -0.147 1.099 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 -1.632 1.262 0.720 0.00 0.00 -0.028 A ATOM 32 C LIG 1 -1.051 2.343 1.402 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -1.413 3.658 1.101 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -2.373 3.925 0.116 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -2.977 2.847 -0.544 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -2.615 1.531 -0.243 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -2.783 5.345 -0.191 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -3.234 5.508 -1.466 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -3.785 5.781 0.621 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -1.764 6.237 -0.041 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 9