REMARK Name = BDB029019 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.858 -0.636 -0.369 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -1.729 0.364 -0.038 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -2.934 -0.210 0.297 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.028 0.668 0.651 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -3.708 2.035 0.561 0.00 0.00 -0.295 N ATOM 6 C LIG 1 -2.404 2.468 0.252 0.00 0.00 +0.145 A ATOM 7 C LIG 1 -4.792 2.972 0.823 0.00 0.00 +0.154 C ATOM 8 O LIG 1 -5.123 0.249 1.017 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -2.790 -1.623 0.191 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -1.414 1.676 -0.050 0.00 0.00 -0.211 NA ATOM 11 C LIG 1 -1.482 -1.852 -0.210 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -3.732 -2.705 0.430 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -3.855 -3.754 -0.494 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -4.745 -4.822 -0.281 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -5.533 -4.821 0.877 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -5.415 -3.770 1.799 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -6.381 -3.761 3.233 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -4.520 -2.723 1.585 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -4.773 -5.892 -1.325 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -4.102 -5.811 -2.349 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -5.569 -6.976 -1.110 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -5.626 -7.688 -1.823 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -6.169 -7.026 -0.297 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -6.426 -5.838 1.126 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -6.876 -5.620 1.966 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 6 26 ATOM 26 C LIG 1 -2.123 3.921 0.269 0.00 0.00 +0.018 A ATOM 27 C LIG 1 -1.852 4.572 -0.936 0.00 0.00 +0.011 A ATOM 28 C LIG 1 -1.568 5.938 -0.929 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -1.543 6.640 0.278 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -1.793 5.980 1.484 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -2.079 4.614 1.484 0.00 0.00 +0.011 A ENDBRANCH 6 26 BRANCH 1 32 ATOM 32 C LIG 1 0.545 -0.455 -0.723 0.00 0.00 +0.219 C BRANCH 32 35 ATOM 33 N LIG 1 2.057 -1.184 -2.575 0.00 0.00 -0.283 N ATOM 34 H LIG 1 2.030 -1.577 -3.515 0.00 0.00 +0.155 HD ATOM 35 C LIG 1 0.823 -0.720 -2.188 0.00 0.00 +0.237 C ATOM 36 O LIG 1 -0.032 -0.581 -3.067 0.00 0.00 -0.274 OA BRANCH 33 42 ATOM 37 C LIG 1 4.877 -0.601 -0.181 0.00 0.00 +0.123 A ATOM 38 N LIG 1 5.747 -1.552 -0.589 0.00 0.00 -0.239 NA ATOM 39 C LIG 1 5.436 -2.301 -1.672 0.00 0.00 +0.134 A ATOM 40 C LIG 1 4.246 -2.192 -2.366 0.00 0.00 +0.080 A ATOM 41 CL LIG 1 3.966 -3.200 -3.736 0.00 0.00 -0.080 Cl ATOM 42 C LIG 1 3.295 -1.280 -1.901 0.00 0.00 +0.057 A ATOM 43 C LIG 1 3.641 -0.463 -0.823 0.00 0.00 +0.068 A BRANCH 37 46 ATOM 44 C LIG 1 3.929 2.292 1.373 0.00 0.00 +0.030 C ATOM 45 C LIG 1 5.142 1.690 0.652 0.00 0.00 +0.097 C ATOM 46 N LIG 1 5.205 0.221 0.916 0.00 0.00 -0.308 N ATOM 47 C LIG 1 6.439 -0.193 1.619 0.00 0.00 +0.135 C ATOM 48 C LIG 1 7.691 0.398 0.944 0.00 0.00 +0.179 C ATOM 49 O LIG 1 7.623 1.810 0.675 0.00 0.00 -0.376 OA ATOM 50 C LIG 1 6.420 2.413 1.155 0.00 0.00 +0.182 C ENDBRANCH 37 46 ENDBRANCH 33 42 ENDBRANCH 32 35 ENDBRANCH 1 32 TORSDOF 8