REMARK Name = BDB000845 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.213 0.598 -0.213 0.00 0.00 +0.163 C ATOM 2 C LIG 1 1.236 0.798 -1.371 0.00 0.00 +0.237 C ATOM 3 O LIG 1 1.046 1.914 -1.862 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 0.550 -0.318 -1.791 0.00 0.00 -0.281 N ATOM 5 C LIG 1 0.925 -1.701 -1.475 0.00 0.00 +0.107 C ATOM 6 C LIG 1 0.080 -2.521 -2.477 0.00 0.00 +0.029 C ATOM 7 C LIG 1 -0.112 -1.585 -3.660 0.00 0.00 +0.034 C ATOM 8 C LIG 1 0.733 -2.107 -0.015 0.00 0.00 -0.024 A ATOM 9 C LIG 1 0.951 -1.252 1.089 0.00 0.00 -0.040 A ATOM 10 C LIG 1 0.718 -1.737 2.397 0.00 0.00 +0.004 A ATOM 11 C LIG 1 0.339 -3.054 2.635 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.190 -3.918 1.565 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.390 -3.452 0.265 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -0.305 -0.235 -2.984 0.00 0.00 +0.163 C ATOM 15 C LIG 1 1.403 0.194 1.016 0.00 0.00 +0.067 C ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 4.085 1.976 0.669 0.00 0.00 +0.230 C ATOM 17 N LIG 1 2.899 1.877 -0.017 0.00 0.00 -0.302 N ATOM 18 H LIG 1 2.509 2.676 -0.510 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 4.587 1.004 1.233 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 4.688 3.405 0.747 0.00 0.00 +0.137 C ATOM 21 C LIG 1 4.796 4.082 -0.619 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 7.101 2.878 0.726 0.00 0.00 +0.101 C ATOM 23 N LIG 1 5.970 3.388 1.495 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 5.835 2.760 2.293 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 14 25 ATOM 25 C LIG 1 -1.790 0.009 -2.641 0.00 0.00 +0.234 C ATOM 26 N LIG 1 -2.047 0.150 -1.298 0.00 0.00 -0.303 N ATOM 27 H LIG 1 -1.304 -0.113 -0.665 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 -2.661 0.059 -3.507 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 -3.393 0.162 -0.757 0.00 0.00 +0.134 C BRANCH 29 30 ATOM 30 C LIG 1 -3.790 -1.290 -0.494 0.00 0.00 -0.023 A ATOM 31 C LIG 1 -4.694 -1.934 -1.355 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -5.045 -3.269 -1.149 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -4.491 -3.981 -0.087 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -3.581 -3.362 0.767 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.227 -2.027 0.562 0.00 0.00 +0.006 A ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 C LIG 1 -3.503 1.089 0.458 0.00 0.00 -0.023 A ATOM 37 C LIG 1 -4.574 0.966 1.363 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -4.699 1.827 2.455 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -3.769 2.844 2.652 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -2.721 3.007 1.751 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -2.595 2.145 0.659 0.00 0.00 +0.006 A ENDBRANCH 29 36 ENDBRANCH 26 29 ENDBRANCH 14 25 TORSDOF 7