REMARK Name = BDB000883 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.116 -0.108 -1.800 0.00 0.00 +0.162 A ATOM 2 C LIG 1 3.179 -0.276 -0.917 0.00 0.00 +0.164 A ATOM 3 C LIG 1 2.998 -0.887 0.326 0.00 0.00 +0.078 A ATOM 4 C LIG 1 1.746 -1.292 0.748 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.643 -1.088 -0.097 0.00 0.00 +0.044 A ATOM 6 C LIG 1 -0.603 -1.484 0.440 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -0.703 -2.064 1.648 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 0.426 -2.219 2.345 0.00 0.00 +0.223 A ATOM 9 N LIG 1 1.646 -1.848 1.956 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 0.848 -0.510 -1.383 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 1.395 0.504 -3.988 0.00 0.00 +0.277 C ATOM 12 O LIG 1 2.413 0.478 -2.996 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 -1.786 -1.261 -0.322 0.00 0.00 -0.284 N ATOM 14 H LIG 1 -1.752 -0.328 -0.718 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 -3.006 -1.783 -0.025 0.00 0.00 +0.120 A ATOM 16 N LIG 1 -4.158 -1.206 -0.499 0.00 0.00 -0.264 N ATOM 17 H LIG 1 -4.240 -0.391 -1.088 0.00 0.00 +0.190 HD ATOM 18 N LIG 1 -5.290 -1.813 -0.087 0.00 0.00 -0.177 NA ATOM 19 C LIG 1 -4.841 -2.853 0.644 0.00 0.00 +0.073 A ATOM 20 C LIG 1 -3.425 -2.879 0.699 0.00 0.00 +0.068 A BRANCH 19 21 ATOM 21 C LIG 1 -5.804 -3.800 1.286 0.00 0.00 +0.153 C BRANCH 21 22 ATOM 22 C LIG 1 -6.582 -3.185 2.444 0.00 0.00 +0.223 C ATOM 23 N LIG 1 -7.015 -1.890 2.210 0.00 0.00 -0.285 N ATOM 24 H LIG 1 -6.703 -1.490 1.324 0.00 0.00 +0.155 HD ATOM 25 O LIG 1 -6.829 -3.859 3.441 0.00 0.00 -0.275 OA BRANCH 23 26 ATOM 26 C LIG 1 -7.708 -1.034 3.081 0.00 0.00 +0.036 A ATOM 27 C LIG 1 -7.881 0.284 2.654 0.00 0.00 +0.061 A ATOM 28 C LIG 1 -8.529 1.202 3.475 0.00 0.00 +0.125 A ATOM 29 F LIG 1 -8.653 2.469 3.065 0.00 0.00 -0.205 F ATOM 30 C LIG 1 -9.029 0.827 4.716 0.00 0.00 +0.038 A ATOM 31 C LIG 1 -8.860 -0.483 5.148 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -8.193 -1.408 4.338 0.00 0.00 +0.023 A ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 33 ATOM 33 O LIG 1 4.432 0.139 -1.279 0.00 0.00 -0.488 OA BRANCH 33 34 ATOM 34 C LIG 1 4.777 1.344 -0.589 0.00 0.00 +0.230 C BRANCH 34 35 ATOM 35 C LIG 1 5.371 2.350 -1.568 0.00 0.00 +0.056 C BRANCH 35 36 ATOM 36 C LIG 1 6.646 1.830 -2.235 0.00 0.00 +0.084 C BRANCH 36 37 ATOM 37 N LIG 1 7.192 2.886 -3.094 0.00 0.00 -0.314 NA ATOM 38 H LIG 1 6.644 2.906 -3.955 0.00 0.00 +0.122 HD BRANCH 37 39 ATOM 39 C LIG 1 8.594 2.633 -3.445 0.00 0.00 +0.108 C BRANCH 39 40 ATOM 40 C LIG 1 9.562 3.181 -2.393 0.00 0.00 +0.171 C BRANCH 40 41 ATOM 41 O LIG 1 10.908 2.951 -2.801 0.00 0.00 -0.394 OA ATOM 42 H LIG 1 11.473 3.417 -2.166 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 14