REMARK Name = BDB054047 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.512 0.868 -0.109 0.00 0.00 -0.241 N ATOM 2 C LIG 1 -0.569 1.915 0.034 0.00 0.00 +0.077 A ATOM 3 C LIG 1 0.400 1.757 -0.964 0.00 0.00 +0.071 A ATOM 4 C LIG 1 1.458 2.635 -1.115 0.00 0.00 +0.028 A ATOM 5 C LIG 1 1.544 3.706 -0.224 0.00 0.00 +0.002 A ATOM 6 C LIG 1 0.579 3.877 0.781 0.00 0.00 +0.002 A ATOM 7 N LIG 1 0.074 0.621 -1.712 0.00 0.00 -0.287 N ATOM 8 C LIG 1 -0.490 2.983 0.913 0.00 0.00 +0.028 A ATOM 9 C LIG 1 -1.102 0.038 -1.182 0.00 0.00 +0.336 A ATOM 10 O LIG 1 -1.595 -0.999 -1.597 0.00 0.00 -0.246 OA ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 -6.201 -1.526 1.014 0.00 0.00 +0.124 A ATOM 12 C LIG 1 -5.689 -0.683 2.001 0.00 0.00 +0.095 A ATOM 13 C LIG 1 -4.482 -0.043 1.710 0.00 0.00 +0.173 A ATOM 14 C LIG 1 -3.750 -0.188 0.542 0.00 0.00 +0.066 A ATOM 15 C LIG 1 -2.600 0.660 0.737 0.00 0.00 +0.192 A ATOM 16 N LIG 1 -2.708 1.282 1.926 0.00 0.00 -0.059 NA ATOM 17 C LIG 1 -4.301 -1.025 -0.448 0.00 0.00 +0.019 A ATOM 18 O LIG 1 -3.852 0.829 2.528 0.00 0.00 -0.352 OA ATOM 19 C LIG 1 -5.516 -1.686 -0.193 0.00 0.00 +0.046 A BRANCH 11 21 ATOM 20 C LIG 1 -8.087 -2.146 2.325 0.00 0.00 +0.277 C ATOM 21 O LIG 1 -7.366 -2.239 1.102 0.00 0.00 -0.495 OA ENDBRANCH 11 21 ENDBRANCH 1 15 BRANCH 7 22 ATOM 22 C LIG 1 0.875 0.016 -2.747 0.00 0.00 +0.162 C BRANCH 22 23 ATOM 23 C LIG 1 1.873 -0.976 -2.188 0.00 0.00 -0.024 A ATOM 24 C LIG 1 3.162 -0.561 -1.813 0.00 0.00 +0.052 A ATOM 25 C LIG 1 4.066 -1.457 -1.229 0.00 0.00 +0.140 A ATOM 26 C LIG 1 3.688 -2.798 -1.071 0.00 0.00 +0.083 A ATOM 27 CL LIG 1 4.768 -3.965 -0.392 0.00 0.00 -0.080 Cl ATOM 28 C LIG 1 2.412 -3.223 -1.446 0.00 0.00 +0.024 A ATOM 29 C LIG 1 1.505 -2.313 -1.990 0.00 0.00 +0.007 A BRANCH 25 30 ATOM 30 O LIG 1 5.325 -1.106 -0.812 0.00 0.00 -0.476 OA BRANCH 30 31 ATOM 31 C LIG 1 5.532 0.241 -0.391 0.00 0.00 +0.278 C ATOM 32 C LIG 1 6.992 0.343 0.042 0.00 0.00 +0.064 C BRANCH 31 33 ATOM 33 C LIG 1 4.660 0.699 0.783 0.00 0.00 +0.346 C ATOM 34 O LIG 1 4.070 0.004 1.593 0.00 0.00 -0.247 OA BRANCH 33 35 ATOM 35 O LIG 1 4.570 2.046 0.864 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 3.970 2.182 1.630 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 22 23 ENDBRANCH 7 22 TORSDOF 8