REMARK Name = BDB010067 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.528 -1.880 1.524 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.831 -0.691 1.365 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.516 -0.962 1.497 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.556 -2.320 1.768 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -1.680 -3.015 1.990 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -2.774 -2.246 1.932 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.828 -0.917 1.684 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.701 -0.228 1.436 0.00 0.00 +0.149 A ATOM 9 N LIG 1 0.692 -2.866 1.787 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 5.907 -1.408 -0.890 0.00 0.00 +0.044 C ATOM 11 C LIG 1 5.125 -1.792 0.331 0.00 0.00 -0.050 A ATOM 12 C LIG 1 3.729 -1.654 0.350 0.00 0.00 +0.015 A ATOM 13 C LIG 1 2.984 -2.033 1.476 0.00 0.00 +0.018 A ATOM 14 C LIG 1 3.648 -2.602 2.569 0.00 0.00 +0.011 A ATOM 15 C LIG 1 5.034 -2.759 2.553 0.00 0.00 +0.001 A ATOM 16 C LIG 1 5.770 -2.354 1.439 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 -4.107 -2.914 2.143 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -5.206 -2.390 2.050 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -4.012 -4.225 2.462 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -4.940 -4.516 2.563 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 -1.739 1.133 1.159 0.00 0.00 -0.321 N ATOM 22 H LIG 1 -0.989 1.392 0.531 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -2.985 1.783 0.722 0.00 0.00 +0.099 C ATOM 24 C LIG 1 -4.090 1.782 1.780 0.00 0.00 +0.033 C BRANCH 23 25 ATOM 25 C LIG 1 -3.368 1.344 -0.683 0.00 0.00 -0.028 A ATOM 26 C LIG 1 -2.723 1.931 -1.788 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -3.031 1.539 -3.092 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -3.984 0.549 -3.313 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -4.628 -0.048 -2.232 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -4.322 0.345 -0.927 0.00 0.00 +0.005 A ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 31 ATOM 31 C LIG 1 1.431 0.629 1.223 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 1.370 1.206 -0.178 0.00 0.00 -0.028 A ATOM 33 C LIG 1 1.720 2.557 -0.347 0.00 0.00 +0.006 A ATOM 34 C LIG 1 1.668 3.162 -1.606 0.00 0.00 +0.013 A ATOM 35 C LIG 1 1.273 2.429 -2.732 0.00 0.00 +0.055 A ATOM 36 C LIG 1 0.934 1.079 -2.570 0.00 0.00 +0.013 A ATOM 37 C LIG 1 0.986 0.474 -1.311 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 1.189 3.068 -4.097 0.00 0.00 +0.417 C ATOM 39 F LIG 1 1.889 2.381 -5.042 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -0.092 3.139 -4.553 0.00 0.00 -0.166 F ATOM 41 F LIG 1 1.669 4.343 -4.130 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 9