REMARK Name = BDB046446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.702 -1.356 1.248 0.00 0.00 +0.232 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 0.478 -1.570 1.952 0.00 0.00 -0.492 OA BRANCH 2 4 ATOM 3 C LIG 1 -1.877 -1.571 1.948 0.00 0.00 -0.005 A ATOM 4 C LIG 1 -0.677 -1.035 1.447 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -0.729 -0.001 0.510 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.958 0.488 0.053 0.00 0.00 +0.007 A ATOM 7 C LIG 1 -3.162 -0.041 0.530 0.00 0.00 -0.044 A ATOM 8 C LIG 1 -3.106 -1.072 1.476 0.00 0.00 +0.011 A BRANCH 7 9 ATOM 9 C LIG 1 -4.507 0.468 0.041 0.00 0.00 +0.019 C ATOM 10 C LIG 1 -4.676 1.978 0.251 0.00 0.00 +0.009 C ATOM 11 C LIG 1 -6.090 2.449 -0.108 0.00 0.00 +0.007 C ATOM 12 C LIG 1 -6.673 1.800 -1.391 0.00 0.00 -0.035 C ATOM 13 C LIG 1 -7.771 0.783 -1.018 0.00 0.00 +0.011 C ATOM 14 C LIG 1 -7.328 2.892 -2.260 0.00 0.00 +0.011 C ATOM 15 C LIG 1 -5.565 1.109 -2.212 0.00 0.00 +0.007 C ATOM 16 C LIG 1 -4.769 0.065 -1.423 0.00 0.00 +0.009 C ENDBRANCH 7 9 BRANCH 3 17 ATOM 17 C LIG 1 -1.890 -2.691 2.967 0.00 0.00 +0.038 C BRANCH 17 19 ATOM 18 C LIG 1 -1.019 -4.580 1.486 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -2.158 -4.071 2.358 0.00 0.00 +0.001 C ENDBRANCH 17 19 ENDBRANCH 3 17 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 2.463 -0.186 1.869 0.00 0.00 +0.082 C BRANCH 20 21 ATOM 21 C LIG 1 3.738 0.141 1.102 0.00 0.00 +0.232 C BRANCH 21 22 ATOM 22 O LIG 1 4.589 -1.003 1.110 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 5.767 -0.912 0.419 0.00 0.00 +0.121 A ATOM 24 C LIG 1 6.254 0.227 -0.231 0.00 0.00 +0.057 A ATOM 25 C LIG 1 7.483 0.205 -0.915 0.00 0.00 +0.026 A ATOM 26 C LIG 1 8.216 -0.993 -0.920 0.00 0.00 +0.012 A ATOM 27 C LIG 1 7.738 -2.131 -0.270 0.00 0.00 +0.004 A ATOM 28 C LIG 1 6.517 -2.088 0.396 0.00 0.00 +0.046 A BRANCH 25 29 ATOM 29 C LIG 1 8.013 1.395 -1.600 0.00 0.00 +0.200 A ATOM 30 C LIG 1 7.429 2.545 -1.940 0.00 0.00 +0.240 A ATOM 31 N LIG 1 8.350 3.300 -2.554 0.00 0.00 -0.259 N ATOM 32 H LIG 1 8.263 4.224 -2.942 0.00 0.00 +0.175 HD ATOM 33 C LIG 1 9.531 2.603 -2.597 0.00 0.00 +0.421 A ATOM 34 O LIG 1 10.569 3.011 -3.093 0.00 0.00 -0.223 OA ATOM 35 O LIG 1 9.375 1.364 -1.998 0.00 0.00 -0.404 OA BRANCH 30 36 ATOM 36 O LIG 1 6.165 2.983 -1.768 0.00 0.00 -0.491 OA ATOM 37 H LIG 1 6.107 3.858 -2.183 0.00 0.00 +0.294 HD ENDBRANCH 30 36 ENDBRANCH 25 29 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 11