REMARK Name = BDB030529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.333 -1.319 0.387 0.00 0.00 +0.159 A ATOM 2 C LIG 1 -0.770 -0.989 1.177 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -0.821 0.234 1.731 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -1.759 -1.947 1.385 0.00 0.00 +0.163 A ATOM 5 N LIG 1 -1.628 -3.164 0.806 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -0.545 -3.389 0.052 0.00 0.00 +0.225 A ATOM 7 N LIG 1 0.450 -2.528 -0.183 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 1.309 -0.326 0.144 0.00 0.00 -0.326 N ATOM 9 H LIG 1 1.524 0.138 1.023 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.507 -0.747 -0.586 0.00 0.00 +0.109 C BRANCH 10 14 ATOM 11 N LIG 1 4.671 0.714 -2.429 0.00 0.00 -0.292 NA ATOM 12 C LIG 1 3.524 1.271 -3.158 0.00 0.00 +0.116 C ATOM 13 C LIG 1 2.169 0.710 -2.660 0.00 0.00 +0.133 C ATOM 14 C LIG 1 2.280 -0.729 -2.112 0.00 0.00 +0.037 C ATOM 15 C LIG 1 3.427 -1.448 -2.838 0.00 0.00 +0.023 C ATOM 16 C LIG 1 4.781 -0.740 -2.673 0.00 0.00 +0.085 C BRANCH 13 17 ATOM 17 O LIG 1 1.266 0.694 -3.776 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 0.992 1.613 -3.937 0.00 0.00 +0.210 HD ENDBRANCH 13 17 BRANCH 11 19 ATOM 19 C LIG 1 5.922 1.411 -2.832 0.00 0.00 +0.180 C BRANCH 19 23 ATOM 20 N LIG 1 6.739 1.048 -0.559 0.00 0.00 -0.328 N ATOM 21 H LIG 1 7.438 0.699 0.082 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 5.760 0.914 -0.336 0.00 0.00 +0.145 HD ATOM 23 C LIG 1 7.074 1.064 -1.886 0.00 0.00 +0.225 C ATOM 24 O LIG 1 8.225 0.863 -2.257 0.00 0.00 -0.275 OA ENDBRANCH 19 23 ENDBRANCH 11 19 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 25 ATOM 25 N LIG 1 -2.925 -1.726 2.152 0.00 0.00 -0.305 N BRANCH 25 26 ATOM 26 C LIG 1 -3.812 -2.881 2.411 0.00 0.00 +0.075 C ATOM 27 C LIG 1 -5.302 -2.725 2.571 0.00 0.00 +0.024 C ATOM 28 C LIG 1 -4.749 -3.387 1.347 0.00 0.00 +0.024 C ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C LIG 1 -2.951 -0.655 3.155 0.00 0.00 +0.142 C BRANCH 29 30 ATOM 30 C LIG 1 -3.475 0.669 2.626 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -3.227 1.838 3.362 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -3.713 3.075 2.929 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -4.474 3.170 1.758 0.00 0.00 +0.017 A ATOM 34 C LIG 1 -4.730 2.005 1.023 0.00 0.00 +0.009 A ATOM 35 C LIG 1 -4.242 0.769 1.456 0.00 0.00 +0.005 A BRANCH 33 36 ATOM 36 C LIG 1 -4.968 4.505 1.267 0.00 0.00 +0.372 C ATOM 37 F LIG 1 -5.150 5.411 2.270 0.00 0.00 -0.204 F ATOM 38 F LIG 1 -6.164 4.429 0.619 0.00 0.00 -0.204 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 4 25 TORSDOF 11