REMARK Name = BDB004812 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.132 -4.527 -1.071 0.00 0.00 +0.033 C ATOM 2 C LIG 1 0.140 -3.095 -0.521 0.00 0.00 +0.099 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -0.138 -2.056 -1.601 0.00 0.00 -0.026 A ATOM 4 C LIG 1 -1.033 -1.003 -1.331 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -1.297 -0.003 -2.277 0.00 0.00 +0.034 A ATOM 6 C LIG 1 -0.662 -0.064 -3.516 0.00 0.00 +0.023 A ATOM 7 C LIG 1 0.235 -1.096 -3.799 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.500 -2.082 -2.849 0.00 0.00 +0.005 A BRANCH 5 9 ATOM 9 N LIG 1 -2.218 1.002 -1.909 0.00 0.00 -0.280 N ATOM 10 H LIG 1 -2.592 0.918 -0.975 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.514 2.164 -2.602 0.00 0.00 +0.266 C ATOM 12 O LIG 1 -1.931 2.558 -3.604 0.00 0.00 -0.268 OA BRANCH 11 13 ATOM 13 C LIG 1 -3.582 2.935 -2.005 0.00 0.00 +0.121 A ATOM 14 N LIG 1 -4.656 2.433 -1.324 0.00 0.00 -0.272 N ATOM 15 H LIG 1 -4.889 1.459 -1.162 0.00 0.00 +0.189 HD ATOM 16 N LIG 1 -5.493 3.367 -0.846 0.00 0.00 -0.173 NA ATOM 17 C LIG 1 -4.986 4.525 -1.305 0.00 0.00 +0.129 A ATOM 18 C LIG 1 -3.801 4.298 -2.048 0.00 0.00 +0.063 A BRANCH 17 19 ATOM 19 C LIG 1 -5.640 5.845 -1.032 0.00 0.00 +0.391 C ATOM 20 F LIG 1 -5.905 6.511 -2.190 0.00 0.00 -0.202 F ATOM 21 F LIG 1 -4.818 6.659 -0.312 0.00 0.00 -0.202 F ENDBRANCH 17 19 ENDBRANCH 11 13 ENDBRANCH 5 9 ENDBRANCH 2 3 BRANCH 2 22 ATOM 22 N LIG 1 1.453 -2.850 0.083 0.00 0.00 -0.322 N ATOM 23 H LIG 1 2.120 -2.543 -0.620 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 1.522 -1.969 1.182 0.00 0.00 +0.130 A ATOM 25 C LIG 1 2.781 -1.690 1.761 0.00 0.00 +0.041 A ATOM 26 C LIG 1 2.796 -0.787 2.842 0.00 0.00 +0.088 A ATOM 27 C LIG 1 4.047 -0.478 3.419 0.00 0.00 +0.063 A ATOM 28 C LIG 1 5.236 -1.066 2.949 0.00 0.00 +0.015 A ATOM 29 C LIG 1 5.210 -1.967 1.897 0.00 0.00 +0.002 A ATOM 30 N LIG 1 1.642 -0.251 3.297 0.00 0.00 -0.235 NA ATOM 31 C LIG 1 0.501 -0.619 2.703 0.00 0.00 +0.223 A ATOM 32 C LIG 1 3.992 -2.276 1.309 0.00 0.00 +0.013 A ATOM 33 N LIG 1 0.384 -1.454 1.673 0.00 0.00 -0.220 NA BRANCH 27 34 ATOM 34 C LIG 1 4.211 0.484 4.555 0.00 0.00 +0.244 C ATOM 35 O LIG 1 5.315 0.748 5.019 0.00 0.00 -0.270 OA ATOM 36 N LIG 1 3.100 1.082 5.069 0.00 0.00 -0.325 N ATOM 37 H LIG 1 2.179 0.882 4.691 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 3.202 1.739 5.829 0.00 0.00 +0.145 HD ENDBRANCH 27 34 ENDBRANCH 22 24 ENDBRANCH 2 22 TORSDOF 7