REMARK Name = BDB000874 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.753 1.009 0.509 0.00 0.00 +0.162 A ATOM 2 C LIG 1 1.994 1.413 -0.811 0.00 0.00 +0.164 A ATOM 3 C LIG 1 0.968 1.339 -1.756 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.300 0.881 -1.427 0.00 0.00 +0.080 A ATOM 5 C LIG 1 -0.568 0.500 -0.105 0.00 0.00 +0.044 A ATOM 6 C LIG 1 -1.898 0.093 0.147 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.818 0.002 -0.839 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 -2.431 0.388 -2.058 0.00 0.00 +0.223 A ATOM 9 N LIG 1 -1.218 0.835 -2.395 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 0.480 0.553 0.855 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 2.689 0.473 2.641 0.00 0.00 +0.277 C ATOM 12 O LIG 1 2.809 1.107 1.377 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 -2.276 -0.281 1.469 0.00 0.00 -0.284 N ATOM 14 H LIG 1 -1.815 0.304 2.158 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 -3.482 -0.785 1.836 0.00 0.00 +0.120 A ATOM 16 N LIG 1 -4.415 -1.238 0.940 0.00 0.00 -0.264 N ATOM 17 H LIG 1 -4.324 -1.227 -0.071 0.00 0.00 +0.190 HD ATOM 18 N LIG 1 -5.566 -1.654 1.511 0.00 0.00 -0.177 NA ATOM 19 C LIG 1 -5.339 -1.490 2.824 0.00 0.00 +0.073 A ATOM 20 C LIG 1 -4.051 -0.954 3.076 0.00 0.00 +0.068 A BRANCH 19 21 ATOM 21 C LIG 1 -6.403 -1.820 3.811 0.00 0.00 +0.153 C BRANCH 21 22 ATOM 22 C LIG 1 -7.338 -0.637 4.011 0.00 0.00 +0.223 C ATOM 23 N LIG 1 -8.004 -0.280 2.849 0.00 0.00 -0.285 N ATOM 24 H LIG 1 -7.681 -0.746 2.000 0.00 0.00 +0.155 HD ATOM 25 O LIG 1 -7.462 -0.115 5.118 0.00 0.00 -0.275 OA BRANCH 23 26 ATOM 26 C LIG 1 -8.981 0.720 2.682 0.00 0.00 +0.037 A ATOM 27 C LIG 1 -9.444 0.952 1.380 0.00 0.00 +0.068 A ATOM 28 C LIG 1 -10.419 1.919 1.142 0.00 0.00 +0.119 A ATOM 29 C LIG 1 -10.961 2.659 2.186 0.00 0.00 +0.045 A ATOM 30 C LIG 1 -10.503 2.434 3.485 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -9.517 1.470 3.732 0.00 0.00 +0.023 A BRANCH 28 32 ATOM 32 O LIG 1 -10.824 2.106 -0.147 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -11.454 2.845 -0.171 0.00 0.00 +0.292 HD ENDBRANCH 28 32 ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 34 ATOM 34 O LIG 1 3.246 1.903 -1.081 0.00 0.00 -0.488 OA BRANCH 34 35 ATOM 35 C LIG 1 3.707 1.807 -2.430 0.00 0.00 +0.230 C BRANCH 35 36 ATOM 36 C LIG 1 5.217 2.046 -2.438 0.00 0.00 +0.056 C BRANCH 36 37 ATOM 37 C LIG 1 5.995 0.956 -1.685 0.00 0.00 +0.087 C BRANCH 37 38 ATOM 38 N LIG 1 5.863 -0.375 -2.305 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 6.670 -0.541 -3.522 0.00 0.00 +0.085 C ATOM 40 C LIG 1 8.174 -0.704 -3.269 0.00 0.00 +0.021 C ATOM 41 C LIG 1 8.483 -1.811 -2.252 0.00 0.00 +0.017 C ATOM 42 C LIG 1 7.620 -1.612 -0.997 0.00 0.00 +0.021 C ATOM 43 C LIG 1 6.136 -1.452 -1.339 0.00 0.00 +0.085 C BRANCH 41 44 ATOM 44 C LIG 1 8.305 -3.203 -2.871 0.00 0.00 +0.159 C BRANCH 44 45 ATOM 45 O LIG 1 8.711 -4.199 -1.940 0.00 0.00 -0.395 OA ATOM 46 H LIG 1 8.660 -5.055 -2.401 0.00 0.00 +0.209 HD ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 14