REMARK Name = BDB027220 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.545 -0.582 -0.276 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.696 -0.807 0.816 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -1.105 -1.786 1.727 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -2.246 -2.513 1.637 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -3.069 -2.265 0.593 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -2.740 -1.320 -0.377 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -4.314 -3.059 0.554 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -4.344 -4.367 1.068 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -5.512 -5.123 1.031 0.00 0.00 +0.124 A ATOM 10 F LIG 1 -5.507 -6.370 1.522 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -6.683 -4.607 0.493 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -6.686 -3.312 -0.013 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -5.514 -2.546 0.019 0.00 0.00 +0.010 A ENDBRANCH 5 7 BRANCH 2 14 ATOM 14 N LIG 1 0.511 -0.086 0.939 0.00 0.00 -0.327 N ATOM 15 C LIG 1 1.665 -0.893 0.453 0.00 0.00 +0.129 C ATOM 16 C LIG 1 3.044 -0.323 0.923 0.00 0.00 +0.056 C ATOM 17 C LIG 1 2.923 1.195 1.170 0.00 0.00 +0.027 C ATOM 18 C LIG 1 1.836 1.543 2.195 0.00 0.00 +0.021 C ATOM 19 C LIG 1 0.725 0.493 2.276 0.00 0.00 +0.105 C BRANCH 16 20 ATOM 20 N LIG 1 3.481 -0.949 2.203 0.00 0.00 -0.322 NA ATOM 21 H LIG 1 4.421 -0.586 2.397 0.00 0.00 +0.119 HD ATOM 22 H LIG 1 3.627 -1.948 2.058 0.00 0.00 +0.119 HD ENDBRANCH 16 20 BRANCH 16 23 ATOM 23 C LIG 1 4.111 -0.612 -0.166 0.00 0.00 +0.183 C BRANCH 23 24 ATOM 24 O LIG 1 5.402 -0.198 0.295 0.00 0.00 -0.375 OA BRANCH 24 25 ATOM 25 C LIG 1 6.453 -0.186 -0.697 0.00 0.00 +0.118 C ATOM 26 C LIG 1 6.518 1.060 -1.614 0.00 0.00 +0.032 C ATOM 27 C LIG 1 7.533 1.661 -0.625 0.00 0.00 +0.005 C ATOM 28 C LIG 1 7.848 0.225 -0.170 0.00 0.00 +0.032 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 16 23 ENDBRANCH 2 14 BRANCH 1 29 ATOM 29 C LIG 1 -1.246 0.466 -1.319 0.00 0.00 +0.161 C BRANCH 29 34 ATOM 30 C LIG 1 -4.528 4.027 -1.320 0.00 0.00 +0.147 A ATOM 31 C LIG 1 -3.329 3.378 -0.979 0.00 0.00 +0.147 A ATOM 32 N LIG 1 -2.257 3.753 -0.193 0.00 0.00 -0.231 NA ATOM 33 C LIG 1 -1.430 2.729 -0.246 0.00 0.00 +0.202 A ATOM 34 N LIG 1 -1.923 1.712 -1.020 0.00 0.00 -0.310 N ATOM 35 C LIG 1 -3.141 2.107 -1.500 0.00 0.00 +0.166 A ATOM 36 N LIG 1 -3.978 1.422 -2.298 0.00 0.00 -0.216 NA ATOM 37 C LIG 1 -5.092 2.141 -2.550 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -5.415 3.376 -2.107 0.00 0.00 -0.219 NA BRANCH 30 39 ATOM 39 N LIG 1 -4.857 5.301 -0.873 0.00 0.00 -0.341 N ATOM 40 H LIG 1 -4.340 5.578 -0.045 0.00 0.00 +0.144 HD ATOM 41 H LIG 1 -5.855 5.460 -0.879 0.00 0.00 +0.144 HD ENDBRANCH 30 39 ENDBRANCH 29 34 ENDBRANCH 1 29 TORSDOF 9