REMARK Name = BDB056679 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.999 0.694 -1.780 0.00 0.00 +0.136 C ATOM 2 N LIG 1 0.350 1.071 -1.778 0.00 0.00 -0.230 N ATOM 3 C LIG 1 1.450 0.232 -1.896 0.00 0.00 +0.308 C ATOM 4 N LIG 1 2.671 0.822 -1.646 0.00 0.00 -0.295 N ATOM 5 H LIG 1 2.659 1.618 -1.030 0.00 0.00 +0.151 HD ATOM 6 O LIG 1 1.378 -0.943 -2.248 0.00 0.00 -0.252 OA ATOM 7 C LIG 1 0.373 2.512 -1.585 0.00 0.00 +0.143 C ATOM 8 C LIG 1 -1.087 2.906 -1.919 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -1.881 1.650 -1.781 0.00 0.00 -0.258 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 0.881 2.940 -0.208 0.00 0.00 -0.024 A ATOM 11 C LIG 1 1.576 4.157 -0.082 0.00 0.00 +0.007 A ATOM 12 C LIG 1 2.079 4.568 1.156 0.00 0.00 +0.020 A ATOM 13 C LIG 1 1.895 3.768 2.279 0.00 0.00 +0.041 A ATOM 14 CL LIG 1 2.525 4.270 3.798 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 1.208 2.562 2.177 0.00 0.00 +0.020 A ATOM 16 C LIG 1 0.700 2.154 0.942 0.00 0.00 +0.007 A ENDBRANCH 7 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.679 4.085 -1.176 0.00 0.00 -0.021 A ATOM 18 C LIG 1 -2.430 3.908 -0.003 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -2.940 5.008 0.691 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -2.705 6.294 0.215 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 -3.330 7.651 1.068 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -1.967 6.491 -0.950 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -1.456 5.391 -1.643 0.00 0.00 +0.007 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 -1.637 -1.392 -0.580 0.00 0.00 +0.131 A ATOM 25 C LIG 1 -1.403 -0.715 -1.774 0.00 0.00 +0.057 A ATOM 26 C LIG 1 -1.612 -1.357 -2.994 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -2.008 -2.699 -3.018 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -2.207 -3.425 -1.829 0.00 0.00 -0.038 A ATOM 29 C LIG 1 -2.006 -2.741 -0.610 0.00 0.00 +0.050 A BRANCH 28 30 ATOM 30 C LIG 1 -2.622 -4.907 -1.821 0.00 0.00 -0.013 C ATOM 31 C LIG 1 -1.535 -5.745 -1.113 0.00 0.00 +0.015 C ATOM 32 C LIG 1 -3.959 -5.068 -1.066 0.00 0.00 +0.015 C ATOM 33 C LIG 1 -2.818 -5.509 -3.230 0.00 0.00 +0.015 C ENDBRANCH 28 30 BRANCH 24 34 ATOM 34 O LIG 1 -1.457 -0.766 0.626 0.00 0.00 -0.492 OA BRANCH 34 36 ATOM 35 C LIG 1 -2.477 0.307 2.505 0.00 0.00 +0.048 C ATOM 36 C LIG 1 -2.726 -0.483 1.233 0.00 0.00 +0.226 C ENDBRANCH 34 36 ENDBRANCH 24 34 ENDBRANCH 1 25 BRANCH 4 37 ATOM 37 C LIG 1 3.847 -0.006 -1.472 0.00 0.00 +0.141 C BRANCH 37 38 ATOM 38 C LIG 1 3.963 -0.438 -0.029 0.00 0.00 -0.030 A ATOM 39 C LIG 1 3.333 -1.613 0.409 0.00 0.00 +0.006 A ATOM 40 C LIG 1 3.370 -1.984 1.756 0.00 0.00 +0.013 A ATOM 41 C LIG 1 4.042 -1.181 2.684 0.00 0.00 +0.039 A ATOM 42 C LIG 1 4.655 0.003 2.257 0.00 0.00 +0.013 A ATOM 43 C LIG 1 4.617 0.372 0.910 0.00 0.00 +0.006 A BRANCH 41 44 ATOM 44 C LIG 1 4.102 -1.527 4.130 0.00 0.00 +0.267 C ATOM 45 N LIG 1 3.936 -2.857 4.457 0.00 0.00 -0.193 N ATOM 46 H LIG 1 4.133 -3.595 3.789 0.00 0.00 +0.183 HD ATOM 47 O LIG 1 4.335 -0.675 4.983 0.00 0.00 -0.268 OA BRANCH 45 48 ATOM 48 O LIG 1 4.220 -3.167 5.811 0.00 0.00 -0.295 OA ATOM 49 H LIG 1 4.407 -2.279 6.191 0.00 0.00 +0.241 HD ENDBRANCH 45 48 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 10