REMARK Name = BDB000878 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.758 0.420 0.564 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -2.409 -0.817 0.673 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -1.668 -2.000 0.607 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.293 -1.995 0.418 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.374 -0.768 0.312 0.00 0.00 +0.044 A ATOM 6 C LIG 1 1.771 -0.853 0.130 0.00 0.00 +0.135 A ATOM 7 N LIG 1 2.405 -2.036 0.027 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 1.657 -3.135 0.141 0.00 0.00 +0.223 A ATOM 9 N LIG 1 0.336 -3.170 0.342 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -0.374 0.439 0.378 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -1.931 2.805 0.540 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -2.555 1.532 0.633 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 2.534 0.348 0.055 0.00 0.00 -0.284 N ATOM 14 H LIG 1 2.299 0.944 0.843 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 3.770 0.435 -0.498 0.00 0.00 +0.120 A ATOM 16 N LIG 1 4.631 1.447 -0.165 0.00 0.00 -0.264 N ATOM 17 H LIG 1 4.479 2.200 0.495 0.00 0.00 +0.190 HD ATOM 18 N LIG 1 5.812 1.398 -0.811 0.00 0.00 -0.177 NA ATOM 19 C LIG 1 5.695 0.320 -1.601 0.00 0.00 +0.073 A ATOM 20 C LIG 1 4.440 -0.309 -1.442 0.00 0.00 +0.068 A BRANCH 19 21 ATOM 21 C LIG 1 6.817 -0.079 -2.498 0.00 0.00 +0.153 C BRANCH 21 22 ATOM 22 C LIG 1 7.982 -0.703 -1.744 0.00 0.00 +0.223 C ATOM 23 N LIG 1 8.380 0.017 -0.633 0.00 0.00 -0.283 N ATOM 24 H LIG 1 7.780 0.807 -0.377 0.00 0.00 +0.155 HD ATOM 25 O LIG 1 8.522 -1.722 -2.170 0.00 0.00 -0.275 OA BRANCH 23 26 ATOM 26 C LIG 1 9.443 -0.257 0.252 0.00 0.00 +0.072 A ATOM 27 C LIG 1 9.583 0.579 1.366 0.00 0.00 +0.179 A ATOM 28 F LIG 1 8.715 1.587 1.554 0.00 0.00 -0.201 F ATOM 29 C LIG 1 10.608 0.379 2.285 0.00 0.00 +0.160 A ATOM 30 F LIG 1 10.726 1.185 3.348 0.00 0.00 -0.202 F ATOM 31 C LIG 1 11.517 -0.658 2.113 0.00 0.00 +0.041 A ATOM 32 C LIG 1 11.391 -1.499 1.008 0.00 0.00 +0.005 A ATOM 33 C LIG 1 10.358 -1.300 0.082 0.00 0.00 +0.026 A ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 34 ATOM 34 O LIG 1 -3.766 -0.780 0.877 0.00 0.00 -0.488 OA BRANCH 34 35 ATOM 35 C LIG 1 -4.510 -1.912 0.425 0.00 0.00 +0.230 C BRANCH 35 36 ATOM 36 C LIG 1 -5.992 -1.544 0.390 0.00 0.00 +0.056 C BRANCH 36 37 ATOM 37 C LIG 1 -6.262 -0.374 -0.568 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 -7.710 -0.105 -0.709 0.00 0.00 -0.297 NA ATOM 39 C LIG 1 -8.256 0.613 0.483 0.00 0.00 +0.082 C ATOM 40 C LIG 1 -8.403 2.089 0.105 0.00 0.00 +0.022 C ATOM 41 C LIG 1 -7.804 2.203 -1.284 0.00 0.00 +0.017 C ATOM 42 C LIG 1 -7.960 0.803 -1.844 0.00 0.00 +0.085 C BRANCH 39 43 ATOM 43 C LIG 1 -9.608 -0.012 0.874 0.00 0.00 +0.174 C BRANCH 43 44 ATOM 44 O LIG 1 -9.451 -1.418 1.064 0.00 0.00 -0.393 OA ATOM 45 H LIG 1 -8.894 -1.694 0.308 0.00 0.00 +0.209 HD ENDBRANCH 43 44 ENDBRANCH 39 43 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 13