REMARK Name = BDB044752 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.494 0.266 -1.427 0.00 0.00 -0.045 A ATOM 2 C LIG 1 -1.922 1.193 -2.305 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -0.592 1.587 -2.142 0.00 0.00 +0.046 A ATOM 4 C LIG 1 0.188 1.068 -1.107 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -0.378 0.143 -0.232 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.710 -0.255 -0.390 0.00 0.00 +0.007 A ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 1.469 1.543 -1.075 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 2.358 1.082 -0.058 0.00 0.00 +0.232 C BRANCH 8 9 ATOM 9 C LIG 1 3.033 -0.232 -0.454 0.00 0.00 +0.082 C BRANCH 9 10 ATOM 10 C LIG 1 3.881 -0.093 -1.720 0.00 0.00 +0.232 C BRANCH 10 11 ATOM 11 O LIG 1 4.943 0.844 -1.539 0.00 0.00 -0.492 OA BRANCH 11 12 ATOM 12 C LIG 1 6.126 0.416 -1.008 0.00 0.00 +0.121 A ATOM 13 C LIG 1 7.112 1.403 -0.930 0.00 0.00 +0.048 A ATOM 14 C LIG 1 8.374 1.111 -0.406 0.00 0.00 +0.033 A ATOM 15 C LIG 1 8.669 -0.174 0.063 0.00 0.00 +0.086 A ATOM 16 C LIG 1 7.682 -1.160 -0.028 0.00 0.00 +0.033 A ATOM 17 C LIG 1 6.417 -0.869 -0.554 0.00 0.00 +0.048 A BRANCH 15 18 ATOM 18 N LIG 1 9.936 -0.517 0.568 0.00 0.00 -0.149 NA ATOM 19 N LIG 1 10.242 0.211 1.538 0.00 0.00 -0.149 NA BRANCH 19 20 ATOM 20 C LIG 1 11.506 -0.140 2.046 0.00 0.00 +0.086 A ATOM 21 C LIG 1 12.667 -0.070 1.263 0.00 0.00 +0.029 A ATOM 22 C LIG 1 13.912 -0.394 1.806 0.00 0.00 +0.002 A ATOM 23 C LIG 1 14.010 -0.781 3.141 0.00 0.00 +0.000 A ATOM 24 C LIG 1 12.865 -0.843 3.934 0.00 0.00 +0.002 A ATOM 25 C LIG 1 11.620 -0.519 3.388 0.00 0.00 +0.029 A ENDBRANCH 19 20 ENDBRANCH 15 18 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 26 ATOM 26 C LIG 1 -3.937 -0.150 -1.583 0.00 0.00 +0.068 C BRANCH 26 27 ATOM 27 CA LIG 1 -4.885 0.542 -0.589 0.00 0.00 +0.184 C BRANCH 27 28 ATOM 28 N LIG 1 -6.233 -0.066 -0.719 0.00 0.00 -0.335 N ATOM 29 H LIG 1 -6.649 0.184 -1.619 0.00 0.00 +0.147 HD BRANCH 28 31 ATOM 30 C LIG 1 -6.660 -0.267 1.723 0.00 0.00 +0.060 C ATOM 31 C LIG 1 -7.181 -0.125 0.309 0.00 0.00 +0.005 C ATOM 32 C LIG 1 -8.497 -0.116 0.019 0.00 0.00 +0.069 C BRANCH 32 33 ATOM 33 C LIG 1 -9.603 -0.118 1.019 0.00 0.00 +0.187 C ATOM 34 O LIG 1 -9.495 0.418 2.116 0.00 0.00 -0.287 OA BRANCH 33 35 ATOM 35 C LIG 1 -10.896 -0.733 0.608 0.00 0.00 +0.022 A ATOM 36 C LIG 1 -12.068 -0.297 1.241 0.00 0.00 +0.012 A ATOM 37 C LIG 1 -13.303 -0.847 0.892 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -13.372 -1.841 -0.083 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -12.208 -2.292 -0.705 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -10.970 -1.743 -0.360 0.00 0.00 +0.012 A ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 28 31 ENDBRANCH 27 28 BRANCH 27 41 ATOM 41 C LIG 1 -4.972 2.033 -0.924 0.00 0.00 +0.326 C ATOM 42 O LIG 1 -5.498 2.514 -1.919 0.00 0.00 -0.249 OA BRANCH 41 43 ATOM 43 OXT LIG 1 -4.400 2.829 0.002 0.00 0.00 -0.479 OA ATOM 44 HXT LIG 1 -4.542 3.738 -0.334 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 27 41 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 16