REMARK Name = BDB043252 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.985 1.298 1.432 0.00 0.00 +0.086 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.177 0.457 2.319 0.00 0.00 +0.121 A ATOM 3 C LIG 1 0.265 -0.585 2.164 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -1.078 -0.308 1.881 0.00 0.00 +0.007 A ATOM 5 C LIG 1 -1.528 1.011 1.745 0.00 0.00 -0.044 A ATOM 6 C LIG 1 -0.610 2.053 1.916 0.00 0.00 +0.007 A ATOM 7 C LIG 1 0.730 1.774 2.195 0.00 0.00 +0.046 A BRANCH 2 8 ATOM 8 O LIG 1 2.512 0.337 2.579 0.00 0.00 -0.492 OA BRANCH 8 9 ATOM 9 C LIG 1 3.067 -0.965 2.793 0.00 0.00 +0.235 C BRANCH 9 10 ATOM 10 C LIG 1 3.432 -1.654 1.478 0.00 0.00 +0.100 C BRANCH 10 13 ATOM 11 C LIG 1 3.763 1.066 -0.489 0.00 0.00 +0.088 C ATOM 12 C LIG 1 4.718 0.068 0.023 0.00 0.00 +0.126 A ATOM 13 C LIG 1 4.625 -1.047 0.828 0.00 0.00 +0.086 A ATOM 14 N LIG 1 5.873 -1.608 0.983 0.00 0.00 -0.214 NA ATOM 15 C LIG 1 6.672 -0.824 0.282 0.00 0.00 +0.228 A ATOM 16 O LIG 1 6.029 0.221 -0.330 0.00 0.00 -0.440 OA BRANCH 15 17 ATOM 17 C LIG 1 8.114 -0.925 0.073 0.00 0.00 +0.037 A ATOM 18 C LIG 1 8.827 -1.980 0.663 0.00 0.00 +0.013 A ATOM 19 C LIG 1 10.207 -2.104 0.480 0.00 0.00 +0.001 A ATOM 20 C LIG 1 10.892 -1.173 -0.296 0.00 0.00 +0.000 A ATOM 21 C LIG 1 10.200 -0.119 -0.889 0.00 0.00 +0.001 A ATOM 22 C LIG 1 8.820 0.005 -0.705 0.00 0.00 +0.013 A ENDBRANCH 15 17 ENDBRANCH 10 13 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 C LIG 1 -3.290 1.671 -0.039 0.00 0.00 +0.192 C BRANCH 23 24 ATOM 24 C LIG 1 -4.778 2.048 -0.221 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -5.843 1.125 -0.310 0.00 0.00 +0.029 A ATOM 26 C LIG 1 -7.178 1.552 -0.445 0.00 0.00 +0.012 A ATOM 27 C LIG 1 -7.486 2.906 -0.508 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -6.463 3.839 -0.421 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -5.138 3.417 -0.273 0.00 0.00 +0.008 A BRANCH 25 30 ATOM 30 C LIG 1 -5.678 -0.338 -0.215 0.00 0.00 +0.194 C ATOM 31 O LIG 1 -5.461 -0.826 0.889 0.00 0.00 -0.287 OA BRANCH 30 32 ATOM 32 C LIG 1 -5.832 -1.197 -1.426 0.00 0.00 +0.022 A ATOM 33 C LIG 1 -5.866 -0.664 -2.721 0.00 0.00 +0.012 A ATOM 34 C LIG 1 -5.990 -1.514 -3.823 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -6.078 -2.893 -3.638 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.037 -3.429 -2.352 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -5.911 -2.584 -1.248 0.00 0.00 +0.012 A ENDBRANCH 30 32 ENDBRANCH 25 30 ENDBRANCH 23 24 BRANCH 23 38 ATOM 38 C LIG 1 -2.802 0.631 -1.076 0.00 0.00 +0.342 C ATOM 39 O LIG 1 -2.343 0.901 -2.180 0.00 0.00 -0.247 OA BRANCH 38 40 ATOM 40 O LIG 1 -2.880 -0.657 -0.704 0.00 0.00 -0.478 OA ATOM 41 H LIG 1 -2.544 -1.164 -1.472 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 23 38 BRANCH 23 42 ATOM 42 O LIG 1 -2.523 2.874 -0.345 0.00 0.00 -0.373 OA ATOM 43 H LIG 1 -1.662 2.581 -0.698 0.00 0.00 +0.211 HD ENDBRANCH 23 42 ENDBRANCH 1 23 TORSDOF 13