REMARK Name = BDB038090 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.277 0.493 2.160 0.00 0.00 +0.147 A ATOM 2 C LIG 1 0.476 0.727 3.268 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 1.093 1.214 4.798 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 -0.873 0.564 3.081 0.00 0.00 +0.137 A ATOM 5 N LIG 1 -1.422 0.202 1.907 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 -0.597 -0.008 0.870 0.00 0.00 +0.220 A ATOM 7 N LIG 1 0.738 0.122 0.980 0.00 0.00 -0.198 NA ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 -1.127 -0.392 -0.352 0.00 0.00 -0.299 N ATOM 9 C LIG 1 -2.579 -0.368 -0.504 0.00 0.00 +0.114 C ATOM 10 C LIG 1 -2.987 -1.319 -1.645 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -2.149 -1.120 -2.922 0.00 0.00 +0.010 C ATOM 12 C LIG 1 -1.123 -0.000 -2.790 0.00 0.00 +0.019 C ATOM 13 C LIG 1 -0.290 -0.130 -1.516 0.00 0.00 +0.108 C BRANCH 10 14 ATOM 14 C LIG 1 -4.490 -1.207 -1.946 0.00 0.00 +0.234 C BRANCH 14 15 ATOM 15 O LIG 1 -5.227 -1.468 -0.744 0.00 0.00 -0.491 OA BRANCH 15 16 ATOM 16 C LIG 1 -6.325 -2.250 -0.928 0.00 0.00 +0.133 A ATOM 17 C LIG 1 -7.577 -1.778 -0.588 0.00 0.00 +0.091 A ATOM 18 C LIG 1 -8.029 -0.463 -0.123 0.00 0.00 +0.258 C ATOM 19 N LIG 1 -9.369 -0.579 0.139 0.00 0.00 -0.222 N ATOM 20 C LIG 1 -9.843 -1.812 -0.220 0.00 0.00 +0.255 C ATOM 21 O LIG 1 -10.983 -2.232 -0.177 0.00 0.00 -0.270 OA ATOM 22 O LIG 1 -7.334 0.533 -0.047 0.00 0.00 -0.269 OA ATOM 23 C LIG 1 -8.693 -2.591 -0.669 0.00 0.00 +0.053 A ATOM 24 C LIG 1 -8.624 -3.904 -1.101 0.00 0.00 +0.014 A ATOM 25 C LIG 1 -7.363 -4.403 -1.439 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -6.218 -3.586 -1.337 0.00 0.00 +0.046 A BRANCH 19 27 ATOM 27 C LIG 1 -10.246 0.522 0.511 0.00 0.00 +0.171 C ATOM 28 C LIG 1 -10.508 1.409 -0.711 0.00 0.00 +0.240 C ATOM 29 O LIG 1 -10.364 1.037 -1.876 0.00 0.00 -0.273 OA ATOM 30 N LIG 1 -10.991 2.669 -0.434 0.00 0.00 -0.255 N ATOM 31 H LIG 1 -11.176 3.258 -1.236 0.00 0.00 +0.158 HD ATOM 32 C LIG 1 -11.072 3.290 0.788 0.00 0.00 +0.219 C ATOM 33 O LIG 1 -11.437 4.458 0.884 0.00 0.00 -0.275 OA ATOM 34 C LIG 1 -10.754 2.445 2.001 0.00 0.00 +0.098 C ATOM 35 C LIG 1 -9.729 1.370 1.672 0.00 0.00 +0.041 C ENDBRANCH 19 27 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 6 8 BRANCH 1 36 ATOM 36 N LIG 1 2.686 0.623 2.290 0.00 0.00 -0.298 N ATOM 37 H LIG 1 2.908 1.435 2.857 0.00 0.00 +0.154 HD BRANCH 36 42 ATOM 38 N LIG 1 6.950 -0.731 -1.216 0.00 0.00 -0.305 N ATOM 39 C LIG 1 5.851 -0.416 -0.359 0.00 0.00 +0.052 A ATOM 40 C LIG 1 5.999 0.603 0.588 0.00 0.00 +0.004 A ATOM 41 C LIG 1 4.939 0.934 1.452 0.00 0.00 +0.033 A ATOM 42 C LIG 1 3.702 0.281 1.378 0.00 0.00 +0.033 A ATOM 43 C LIG 1 3.572 -0.748 0.445 0.00 0.00 +0.025 A ATOM 44 C LIG 1 7.258 1.337 0.686 0.00 0.00 +0.061 A ATOM 45 C LIG 1 8.296 1.066 -0.121 0.00 0.00 +0.186 A ATOM 46 C LIG 1 4.625 -1.089 -0.416 0.00 0.00 +0.028 A ATOM 47 C LIG 1 8.165 -0.044 -1.140 0.00 0.00 +0.294 A ATOM 48 O LIG 1 9.127 -0.316 -1.860 0.00 0.00 -0.264 OA BRANCH 38 49 ATOM 49 C LIG 1 6.851 -1.817 -2.195 0.00 0.00 +0.125 C BRANCH 49 51 ATOM 50 C LIG 1 8.477 -3.446 -1.084 0.00 0.00 +0.005 C ATOM 51 C LIG 1 7.061 -3.213 -1.593 0.00 0.00 +0.018 C ENDBRANCH 49 51 ENDBRANCH 38 49 BRANCH 45 52 ATOM 52 O LIG 1 9.518 1.719 -0.108 0.00 0.00 -0.477 OA BRANCH 52 53 ATOM 53 C LIG 1 9.735 2.735 0.858 0.00 0.00 +0.324 C BRANCH 53 54 ATOM 54 C LIG 1 11.104 3.403 0.684 0.00 0.00 +0.250 C ATOM 55 N LIG 1 11.590 3.981 1.846 0.00 0.00 -0.316 N ATOM 56 H LIG 1 11.186 3.706 2.731 0.00 0.00 +0.148 HD ATOM 57 C LIG 1 12.899 4.586 1.866 0.00 0.00 +0.128 C ATOM 58 O LIG 1 11.704 3.462 -0.384 0.00 0.00 -0.272 OA ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 45 52 ENDBRANCH 36 42 ENDBRANCH 1 36 TORSDOF 12