REMARK Name = BDB064881 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.252 0.017 0.029 0.00 0.00 +0.000 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.836 1.476 0.170 0.00 0.00 +0.000 N ATOM 3 H LIG 1 -1.738 1.634 -0.859 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.847 0.673 0.834 0.00 0.00 +0.000 C ATOM 5 O LIG 1 -0.914 0.485 2.080 0.00 0.00 +0.000 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.905 2.186 0.879 0.00 0.00 +0.000 C BRANCH 6 7 ATOM 7 B LIG 1 -4.317 1.828 0.200 0.00 0.00 +0.000 B ATOM 8 O LIG 1 -5.148 0.793 0.796 0.00 0.00 +0.000 OA ATOM 9 C LIG 1 -5.206 -0.165 -0.234 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -4.805 0.592 -1.581 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.950 0.659 -2.672 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -7.280 -0.001 -2.205 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -7.023 -1.414 -1.648 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -5.984 -2.291 -2.395 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -8.333 -2.238 -1.528 0.00 0.00 +0.000 C ATOM 16 C LIG 1 -7.533 0.490 -0.777 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -4.223 -1.295 0.152 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -6.676 -0.703 -0.307 0.00 0.00 +0.000 C ATOM 19 O LIG 1 -4.447 1.908 -1.243 0.00 0.00 +0.000 OA ENDBRANCH 6 7 BRANCH 6 20 ATOM 20 C LIG 1 -2.624 3.709 0.834 0.00 0.00 +0.000 C BRANCH 20 22 ATOM 21 C LIG 1 -4.758 4.434 2.085 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -3.231 4.548 1.989 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -2.573 4.246 3.344 0.00 0.00 +0.000 C ENDBRANCH 20 22 ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.545 0.062 0.728 0.00 0.00 +0.000 N ATOM 25 H LIG 1 1.577 0.365 1.728 0.00 0.00 +0.000 HD ATOM 26 C LIG 1 2.792 -0.101 0.030 0.00 0.00 +0.000 C ATOM 27 O LIG 1 2.792 -0.253 -1.223 0.00 0.00 +0.000 OA BRANCH 26 28 ATOM 28 C LIG 1 4.089 -0.026 0.744 0.00 0.00 +0.000 A ATOM 29 C LIG 1 4.248 -0.535 2.049 0.00 0.00 +0.000 A ATOM 30 F LIG 1 3.230 -1.158 2.690 0.00 0.00 +0.000 F ATOM 31 C LIG 1 5.486 -0.443 2.692 0.00 0.00 +0.000 A ATOM 32 C LIG 1 6.575 0.143 2.046 0.00 0.00 +0.000 A ATOM 33 C LIG 1 6.444 0.630 0.737 0.00 0.00 +0.000 A ATOM 34 C LIG 1 5.197 0.550 0.097 0.00 0.00 +0.000 A BRANCH 33 35 ATOM 35 C LIG 1 7.622 1.272 0.046 0.00 0.00 +0.000 C BRANCH 35 36 ATOM 36 C LIG 1 8.780 0.310 -0.078 0.00 0.00 +0.000 A ATOM 37 C LIG 1 8.808 -0.758 -1.005 0.00 0.00 +0.000 A ATOM 38 C LIG 1 9.936 -1.616 -1.014 0.00 0.00 +0.000 A ATOM 39 C LIG 1 9.994 -2.685 -1.930 0.00 0.00 +0.000 A ATOM 40 C LIG 1 8.948 -2.901 -2.828 0.00 0.00 +0.000 A ATOM 41 C LIG 1 7.836 -2.060 -2.824 0.00 0.00 +0.000 A ATOM 42 C LIG 1 10.981 -1.376 -0.105 0.00 0.00 +0.000 A ATOM 43 O LIG 1 11.999 -2.120 -0.076 0.00 0.00 +0.000 OA ATOM 44 N LIG 1 10.895 -0.327 0.754 0.00 0.00 +0.000 N ATOM 45 H LIG 1 11.672 -0.144 1.428 0.00 0.00 +0.000 HD ATOM 46 C LIG 1 7.762 -0.996 -1.922 0.00 0.00 +0.000 A ATOM 47 N LIG 1 9.835 0.481 0.761 0.00 0.00 +0.000 NA ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 48 ATOM 48 C LIG 1 -0.125 -1.421 -0.408 0.00 0.00 +0.000 C BRANCH 48 49 ATOM 49 C LIG 1 -0.549 -2.403 0.717 0.00 0.00 +0.000 C ATOM 50 C LIG 1 -1.065 -3.708 0.093 0.00 0.00 +0.000 C ATOM 51 C LIG 1 0.595 -2.712 1.691 0.00 0.00 +0.000 C ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 11