REMARK Name = BDB043401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.868 -1.361 0.717 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.764 -1.946 1.542 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.066 -0.259 0.516 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -0.260 0.523 -0.417 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.126 -0.109 1.504 0.00 0.00 +0.205 C BRANCH 5 6 ATOM 6 C LIG 1 0.713 -0.274 2.977 0.00 0.00 +0.041 C BRANCH 6 7 ATOM 7 C LIG 1 -0.280 0.794 3.458 0.00 0.00 +0.003 C BRANCH 7 8 ATOM 8 C LIG 1 -0.754 0.579 4.899 0.00 0.00 -0.003 C ATOM 9 C LIG 1 0.364 0.692 5.928 0.00 0.00 +0.004 C ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 10 ATOM 10 O LIG 1 1.767 1.162 1.415 0.00 0.00 -0.355 OA BRANCH 10 11 ATOM 11 C LIG 1 2.652 1.325 0.299 0.00 0.00 +0.209 C BRANCH 11 12 ATOM 12 C LIG 1 3.971 0.503 0.395 0.00 0.00 +0.245 C ATOM 13 N LIG 1 4.765 0.359 -0.748 0.00 0.00 -0.299 N ATOM 14 C LIG 1 6.141 -0.103 -0.550 0.00 0.00 +0.110 C ATOM 15 C LIG 1 6.635 -0.959 -1.711 0.00 0.00 +0.050 C ATOM 16 C LIG 1 6.445 -0.253 -3.055 0.00 0.00 +0.124 C ATOM 17 C LIG 1 4.971 0.127 -3.209 0.00 0.00 +0.050 C ATOM 18 C LIG 1 4.500 0.992 -2.041 0.00 0.00 +0.110 C ATOM 19 O LIG 1 4.280 -0.051 1.458 0.00 0.00 -0.273 OA BRANCH 16 20 ATOM 20 O LIG 1 7.202 0.952 -3.198 0.00 0.00 -0.351 OA BRANCH 20 21 ATOM 21 C LIG 1 8.613 0.775 -3.209 0.00 0.00 +0.322 C BRANCH 21 22 ATOM 22 O LIG 1 9.124 0.821 -1.886 0.00 0.00 -0.357 OA ATOM 23 C LIG 1 10.544 0.793 -1.873 0.00 0.00 +0.196 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 11 12 BRANCH 11 24 ATOM 24 C LIG 1 2.930 2.837 0.175 0.00 0.00 +0.076 C BRANCH 24 25 ATOM 25 C LIG 1 3.819 3.418 1.256 0.00 0.00 -0.044 A ATOM 26 C LIG 1 5.162 3.723 0.993 0.00 0.00 +0.004 A ATOM 27 C LIG 1 5.981 4.244 1.997 0.00 0.00 +0.000 A ATOM 28 C LIG 1 5.464 4.473 3.271 0.00 0.00 +0.000 A ATOM 29 C LIG 1 4.130 4.178 3.543 0.00 0.00 +0.000 A ATOM 30 C LIG 1 3.313 3.651 2.541 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 11 24 ENDBRANCH 10 11 ENDBRANCH 5 10 ENDBRANCH 3 5 BRANCH 1 31 ATOM 31 C LIG 1 -2.072 -1.627 -0.063 0.00 0.00 +0.102 C BRANCH 31 32 ATOM 32 C LIG 1 -1.777 -2.526 -1.285 0.00 0.00 +0.028 C BRANCH 32 33 ATOM 33 C LIG 1 -0.936 -3.810 -1.076 0.00 0.00 -0.009 C ATOM 34 C LIG 1 -1.619 -4.912 -0.254 0.00 0.00 +0.003 C ATOM 35 C LIG 1 -2.806 -5.551 -0.979 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -2.382 -6.111 -2.333 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -1.682 -5.061 -3.191 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -0.520 -4.401 -2.444 0.00 0.00 +0.003 C ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 39 ATOM 39 C LIG 1 -3.220 -2.140 0.855 0.00 0.00 +0.136 C BRANCH 39 40 ATOM 40 O LIG 1 -2.657 -2.648 2.080 0.00 0.00 -0.390 OA ATOM 41 H LIG 1 -3.392 -2.964 2.635 0.00 0.00 +0.210 HD ENDBRANCH 39 40 BRANCH 39 42 ATOM 42 C LIG 1 -4.227 -1.035 1.220 0.00 0.00 +0.055 C BRANCH 42 43 ATOM 43 C LIG 1 -5.099 -0.526 0.050 0.00 0.00 +0.078 C BRANCH 43 45 ATOM 44 C LIG 1 -6.106 1.739 -0.227 0.00 0.00 +0.213 C ATOM 45 N LIG 1 -5.906 0.598 0.526 0.00 0.00 -0.312 N ATOM 46 H LIG 1 -6.442 0.483 1.376 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 -5.614 1.911 -1.335 0.00 0.00 -0.276 OA BRANCH 44 48 ATOM 48 C LIG 1 -7.036 2.732 0.444 0.00 0.00 +0.096 C BRANCH 48 49 ATOM 49 C LIG 1 -7.083 4.093 -0.251 0.00 0.00 +0.009 C BRANCH 49 51 ATOM 50 C LIG 1 -5.473 5.330 1.298 0.00 0.00 +0.004 C ATOM 51 C LIG 1 -5.800 4.920 -0.129 0.00 0.00 -0.003 C ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 44 48 ENDBRANCH 43 45 BRANCH 43 52 ATOM 52 C LIG 1 -5.981 -1.627 -0.611 0.00 0.00 +0.003 C ATOM 53 C LIG 1 -6.997 -2.253 0.348 0.00 0.00 +0.009 C ATOM 54 C LIG 1 -6.702 -1.111 -1.862 0.00 0.00 +0.009 C ENDBRANCH 43 52 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 31 39 ENDBRANCH 1 31 TORSDOF 24