REMARK Name = BDB036628 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.171 3.104 -1.895 0.00 0.00 +0.081 S ATOM 2 O LIG 1 -1.871 2.950 -3.157 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -0.941 4.423 -1.345 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -1.981 2.049 -0.728 0.00 0.00 +0.191 A ATOM 5 C LIG 1 -2.628 2.563 0.397 0.00 0.00 +0.151 A ATOM 6 C LIG 1 -3.258 1.698 1.303 0.00 0.00 +0.053 A ATOM 7 C LIG 1 -3.223 0.309 1.119 0.00 0.00 -0.020 A ATOM 8 C LIG 1 -2.562 -0.198 -0.008 0.00 0.00 +0.053 A ATOM 9 C LIG 1 -1.982 0.665 -0.945 0.00 0.00 +0.151 A BRANCH 7 10 ATOM 10 C LIG 1 -3.901 -0.600 2.124 0.00 0.00 +0.110 C ATOM 11 N LIG 1 -4.558 -1.766 1.538 0.00 0.00 -0.260 N ATOM 12 C LIG 1 -5.629 -1.735 0.677 0.00 0.00 +0.404 C ATOM 13 O LIG 1 -6.184 -2.742 0.258 0.00 0.00 -0.226 OA ATOM 14 C LIG 1 -4.135 -2.998 2.172 0.00 0.00 +0.112 C ATOM 15 C LIG 1 -3.505 -2.542 3.480 0.00 0.00 +0.021 C ATOM 16 C LIG 1 -2.883 -1.201 3.106 0.00 0.00 +0.029 C BRANCH 12 17 ATOM 17 O LIG 1 -5.978 -0.465 0.356 0.00 0.00 -0.445 OA BRANCH 17 18 ATOM 18 C LIG 1 -7.038 -0.189 -0.593 0.00 0.00 +0.107 C ATOM 19 C LIG 1 -8.390 -0.690 -0.077 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -6.703 -0.755 -1.977 0.00 0.00 +0.055 C ATOM 21 C LIG 1 -7.082 1.344 -0.688 0.00 0.00 +0.055 C ENDBRANCH 17 18 ENDBRANCH 12 17 ENDBRANCH 7 10 BRANCH 5 22 ATOM 22 O LIG 1 -2.784 3.908 0.590 0.00 0.00 -0.493 OA ATOM 23 C LIG 1 -1.953 4.379 1.653 0.00 0.00 +0.277 C ENDBRANCH 5 22 BRANCH 9 24 ATOM 24 O LIG 1 -1.371 0.125 -2.050 0.00 0.00 -0.493 OA ATOM 25 C LIG 1 -2.339 -0.453 -2.934 0.00 0.00 +0.277 C ENDBRANCH 9 24 ENDBRANCH 1 4 BRANCH 1 26 ATOM 26 N LIG 1 0.334 2.403 -2.130 0.00 0.00 -0.196 N ATOM 27 H LIG 1 0.390 1.893 -3.005 0.00 0.00 +0.175 HD BRANCH 26 33 ATOM 28 C LIG 1 4.174 -0.144 -1.990 0.00 0.00 +0.142 A ATOM 29 C LIG 1 4.706 -0.174 -0.671 0.00 0.00 +0.078 A ATOM 30 C LIG 1 4.061 0.530 0.358 0.00 0.00 +0.076 A ATOM 31 C LIG 1 2.907 1.229 0.015 0.00 0.00 +0.171 A ATOM 32 C LIG 1 2.366 1.280 -1.254 0.00 0.00 +0.068 A ATOM 33 C LIG 1 1.212 2.094 -1.100 0.00 0.00 +0.188 A ATOM 34 N LIG 1 1.073 2.503 0.164 0.00 0.00 -0.061 NA ATOM 35 O LIG 1 2.135 1.958 0.862 0.00 0.00 -0.353 OA ATOM 36 C LIG 1 3.006 0.577 -2.292 0.00 0.00 +0.062 A BRANCH 28 38 ATOM 37 C LIG 1 4.525 -0.737 -4.281 0.00 0.00 +0.277 C ATOM 38 O LIG 1 4.880 -0.888 -2.912 0.00 0.00 -0.493 OA ENDBRANCH 28 38 BRANCH 29 39 ATOM 39 N LIG 1 5.912 -0.893 -0.460 0.00 0.00 -0.297 N ATOM 40 H LIG 1 6.029 -1.611 -1.179 0.00 0.00 +0.154 HD BRANCH 39 41 ATOM 41 C LIG 1 6.810 -0.813 0.546 0.00 0.00 +0.119 A ATOM 42 N LIG 1 7.045 0.323 1.277 0.00 0.00 -0.264 N ATOM 43 H LIG 1 6.610 1.229 1.163 0.00 0.00 +0.190 HD ATOM 44 N LIG 1 7.994 0.180 2.219 0.00 0.00 -0.177 NA ATOM 45 C LIG 1 8.418 -1.070 2.032 0.00 0.00 +0.068 A ATOM 46 C LIG 1 7.731 -1.731 0.998 0.00 0.00 +0.068 A BRANCH 45 47 ATOM 47 C LIG 1 9.543 -1.712 2.885 0.00 0.00 +0.040 C ATOM 48 C LIG 1 10.795 -2.211 2.211 0.00 0.00 +0.010 C ATOM 49 C LIG 1 10.844 -0.970 3.053 0.00 0.00 +0.010 C ENDBRANCH 45 47 ENDBRANCH 39 41 ENDBRANCH 29 39 ENDBRANCH 26 33 ENDBRANCH 1 26 TORSDOF 12