REMARK Name = BDB043172 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.411 1.378 0.539 0.00 0.00 +0.190 C ATOM 2 O LIG 1 3.232 0.904 -0.820 0.00 0.00 -0.458 OA ATOM 3 C LIG 1 2.453 -0.147 -1.184 0.00 0.00 +0.338 C ATOM 4 O LIG 1 2.691 -0.751 -2.222 0.00 0.00 -0.248 OA ATOM 5 C LIG 1 1.270 -0.487 -0.269 0.00 0.00 +0.243 C ATOM 6 C LIG 1 0.099 -1.279 -0.928 0.00 0.00 +0.113 C ATOM 7 N LIG 1 -0.216 -0.868 -2.295 0.00 0.00 -0.308 N ATOM 8 H LIG 1 0.364 -1.294 -3.013 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -0.842 0.214 -2.833 0.00 0.00 +0.237 C ATOM 10 O LIG 1 -0.708 0.353 -4.056 0.00 0.00 -0.274 OA ATOM 11 C LIG 1 -1.692 1.236 -2.041 0.00 0.00 +0.197 C ATOM 12 C LIG 1 -1.125 2.637 -2.312 0.00 0.00 +0.263 C ATOM 13 O LIG 1 0.189 2.716 -1.724 0.00 0.00 -0.462 OA ATOM 14 C LIG 1 0.809 3.917 -1.898 0.00 0.00 +0.307 C ATOM 15 O LIG 1 0.283 4.919 -2.355 0.00 0.00 -0.251 OA ATOM 16 C LIG 1 2.240 3.828 -1.432 0.00 0.00 +0.121 C ATOM 17 C LIG 1 2.311 3.647 0.082 0.00 0.00 +0.015 C ATOM 18 C LIG 1 3.575 2.912 0.543 0.00 0.00 +0.046 C ENDROOT BRANCH 11 19 ATOM 19 N LIG 1 -1.880 1.044 -0.603 0.00 0.00 -0.300 N ATOM 20 H LIG 1 -1.081 1.170 0.000 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -3.135 0.932 -0.038 0.00 0.00 +0.234 C ATOM 22 O LIG 1 -4.165 1.005 -0.705 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 -3.142 0.682 1.490 0.00 0.00 +0.166 C BRANCH 23 24 ATOM 24 N LIG 1 -4.502 0.358 1.901 0.00 0.00 -0.269 N ATOM 25 H LIG 1 -5.220 1.029 1.651 0.00 0.00 +0.153 HD ATOM 26 C LIG 1 -4.949 -0.927 1.807 0.00 0.00 +0.401 C ATOM 27 O LIG 1 -4.227 -1.907 1.711 0.00 0.00 -0.226 OA BRANCH 26 28 ATOM 28 O LIG 1 -6.301 -0.916 1.799 0.00 0.00 -0.445 OA BRANCH 28 29 ATOM 29 C LIG 1 -7.048 -2.141 1.575 0.00 0.00 +0.107 C ATOM 30 C LIG 1 -6.796 -3.165 2.688 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -8.523 -1.716 1.621 0.00 0.00 +0.055 C ATOM 32 C LIG 1 -6.746 -2.720 0.187 0.00 0.00 +0.055 C ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 33 ATOM 33 C LIG 1 -2.544 1.841 2.302 0.00 0.00 +0.067 C BRANCH 33 34 ATOM 34 C LIG 1 -3.211 3.183 2.113 0.00 0.00 -0.045 A ATOM 35 C LIG 1 -4.345 3.523 2.861 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -4.969 4.759 2.680 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.461 5.666 1.752 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -3.328 5.342 1.008 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -2.703 4.108 1.191 0.00 0.00 +0.004 A ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 21 23 ENDBRANCH 11 19 BRANCH 5 40 ATOM 40 O LIG 1 1.646 -1.046 0.984 0.00 0.00 -0.379 OA ATOM 41 H LIG 1 2.082 -1.900 0.817 0.00 0.00 +0.211 HD ENDBRANCH 5 40 BRANCH 1 42 ATOM 42 C LIG 1 4.617 0.649 1.197 0.00 0.00 +0.129 C BRANCH 42 43 ATOM 43 N LIG 1 5.968 1.137 0.830 0.00 0.00 -0.299 NA BRANCH 43 45 ATOM 44 C LIG 1 7.772 1.775 2.361 0.00 0.00 +0.020 C ATOM 45 C LIG 1 6.979 0.616 1.770 0.00 0.00 +0.081 C ENDBRANCH 43 45 BRANCH 43 46 ATOM 46 C LIG 1 6.310 0.834 -0.574 0.00 0.00 +0.081 C ATOM 47 C LIG 1 7.599 1.505 -1.042 0.00 0.00 +0.020 C ENDBRANCH 43 46 ENDBRANCH 42 43 ENDBRANCH 1 42 BRANCH 6 48 ATOM 48 C LIG 1 0.081 -2.825 -0.770 0.00 0.00 +0.029 C BRANCH 48 49 ATOM 49 C LIG 1 0.834 -3.734 -1.771 0.00 0.00 -0.009 C ATOM 50 C LIG 1 0.268 -5.167 -1.671 0.00 0.00 +0.003 C ATOM 51 C LIG 1 0.879 -6.108 -2.712 0.00 0.00 +0.000 C ATOM 52 C LIG 1 2.361 -5.843 -2.972 0.00 0.00 +0.000 C ATOM 53 C LIG 1 3.017 -5.115 -1.808 0.00 0.00 +0.000 C ATOM 54 C LIG 1 2.361 -3.754 -1.564 0.00 0.00 +0.003 C ENDBRANCH 48 49 ENDBRANCH 6 48 TORSDOF 14