REMARK Name = BDB053596 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.595 0.926 -0.202 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.067 1.234 -0.411 0.00 0.00 +0.043 C ATOM 3 C LIG 1 0.840 0.091 0.092 0.00 0.00 +0.114 C ATOM 4 N LIG 1 2.264 0.287 -0.205 0.00 0.00 -0.301 N ATOM 5 C LIG 1 3.131 -0.728 0.199 0.00 0.00 +0.219 C ATOM 6 O LIG 1 2.710 -1.729 0.781 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 2.655 1.615 -0.659 0.00 0.00 +0.108 C ATOM 8 C LIG 1 1.851 2.037 -1.886 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.373 1.621 -1.832 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 4.618 -0.561 -0.111 0.00 0.00 +0.079 C ATOM 11 C LIG 1 4.902 -0.591 -1.630 0.00 0.00 +0.045 C ATOM 12 C LIG 1 5.861 -1.757 -1.858 0.00 0.00 +0.132 C ATOM 13 C LIG 1 6.615 -1.859 -0.524 0.00 0.00 +0.080 C ATOM 14 C LIG 1 5.492 -1.675 0.494 0.00 0.00 +0.033 C BRANCH 13 15 ATOM 15 N LIG 1 7.330 -3.122 -0.362 0.00 0.00 -0.325 NA ATOM 16 H LIG 1 7.420 -3.341 0.629 0.00 0.00 +0.119 HD ATOM 17 H LIG 1 6.723 -3.854 -0.748 0.00 0.00 +0.119 HD ENDBRANCH 13 15 BRANCH 12 18 ATOM 18 O LIG 1 5.114 -2.954 -2.092 0.00 0.00 -0.390 OA ATOM 19 H LIG 1 4.641 -2.844 -2.934 0.00 0.00 +0.210 HD ENDBRANCH 12 18 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 -2.068 -0.359 -0.925 0.00 0.00 -0.005 A ATOM 21 C LIG 1 -2.306 -1.619 -0.298 0.00 0.00 -0.012 A ATOM 22 C LIG 1 -2.724 -2.720 -1.089 0.00 0.00 +0.011 A ATOM 23 C LIG 1 -2.914 -2.612 -2.463 0.00 0.00 +0.039 A ATOM 24 C LIG 1 -2.687 -1.394 -3.068 0.00 0.00 +0.124 A ATOM 25 F LIG 1 -2.863 -1.267 -4.390 0.00 0.00 -0.205 F ATOM 26 C LIG 1 -2.275 -0.291 -2.326 0.00 0.00 +0.045 A BRANCH 21 27 ATOM 27 C LIG 1 -2.158 -1.898 1.141 0.00 0.00 -0.017 A ATOM 28 C LIG 1 -0.980 -2.473 1.646 0.00 0.00 +0.012 A ATOM 29 C LIG 1 -0.844 -2.781 3.007 0.00 0.00 -0.050 A ATOM 30 C LIG 1 0.452 -3.332 3.525 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -1.906 -2.511 3.876 0.00 0.00 +0.003 A ATOM 32 C LIG 1 -3.093 -1.964 3.387 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -3.220 -1.666 2.029 0.00 0.00 +0.008 A ENDBRANCH 21 27 ENDBRANCH 1 20 BRANCH 1 34 ATOM 34 O LIG 1 -1.765 0.809 1.216 0.00 0.00 -0.384 OA ATOM 35 H LIG 1 -1.642 1.680 1.627 0.00 0.00 +0.211 HD ENDBRANCH 1 34 BRANCH 1 36 ATOM 36 C LIG 1 -2.458 2.169 -0.603 0.00 0.00 +0.040 C BRANCH 36 37 ATOM 37 C LIG 1 -3.936 2.059 -0.186 0.00 0.00 +0.005 C BRANCH 37 38 ATOM 38 C LIG 1 -4.783 3.257 -0.632 0.00 0.00 +0.028 C BRANCH 38 39 ATOM 39 C LIG 1 -4.302 4.613 -0.114 0.00 0.00 +0.159 C BRANCH 39 41 ATOM 40 C LIG 1 -5.154 4.616 2.104 0.00 0.00 +0.193 C ATOM 41 O LIG 1 -3.997 4.599 1.278 0.00 0.00 -0.383 OA ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 12