REMARK Name = BDB027225 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.374 -0.558 0.652 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.293 -1.029 -0.106 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.416 -2.314 -0.637 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -1.482 -3.130 -0.464 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.512 -2.674 0.287 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -2.487 -1.396 0.847 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.647 -3.606 0.451 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -4.435 -3.627 1.615 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -5.501 -4.516 1.737 0.00 0.00 +0.124 A ATOM 10 F LIG 1 -6.232 -4.511 2.859 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -5.817 -5.407 0.721 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -5.048 -5.415 -0.438 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -3.975 -4.525 -0.567 0.00 0.00 +0.010 A ENDBRANCH 5 7 BRANCH 2 14 ATOM 14 N LIG 1 0.838 -0.217 -0.300 0.00 0.00 -0.327 N ATOM 15 C LIG 1 2.049 -0.756 0.373 0.00 0.00 +0.129 C ATOM 16 C LIG 1 3.276 0.155 0.073 0.00 0.00 +0.056 C ATOM 17 C LIG 1 3.546 0.144 -1.455 0.00 0.00 +0.027 C ATOM 18 C LIG 1 2.325 -0.244 -2.296 0.00 0.00 +0.021 C ATOM 19 C LIG 1 1.012 0.239 -1.697 0.00 0.00 +0.105 C BRANCH 16 20 ATOM 20 N LIG 1 2.969 1.532 0.544 0.00 0.00 -0.322 NA ATOM 21 H LIG 1 3.425 2.217 -0.063 0.00 0.00 +0.119 HD ATOM 22 H LIG 1 1.960 1.697 0.422 0.00 0.00 +0.119 HD ENDBRANCH 16 20 BRANCH 16 23 ATOM 23 C LIG 1 4.507 -0.374 0.859 0.00 0.00 +0.189 C BRANCH 23 24 ATOM 24 O LIG 1 5.751 0.211 0.479 0.00 0.00 -0.320 OA BRANCH 24 25 ATOM 25 C LIG 1 5.905 1.539 0.941 0.00 0.00 +0.483 C ATOM 26 F LIG 1 5.528 2.377 -0.055 0.00 0.00 -0.178 F ATOM 27 F LIG 1 7.234 1.738 1.131 0.00 0.00 -0.178 F ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 16 23 ENDBRANCH 2 14 BRANCH 1 28 ATOM 28 C LIG 1 -1.373 0.830 1.247 0.00 0.00 +0.161 C BRANCH 28 33 ATOM 29 C LIG 1 -0.763 4.921 -1.273 0.00 0.00 +0.147 A ATOM 30 C LIG 1 -1.365 3.699 -0.928 0.00 0.00 +0.147 A ATOM 31 N LIG 1 -2.444 3.012 -1.446 0.00 0.00 -0.231 NA ATOM 32 C LIG 1 -2.537 1.927 -0.706 0.00 0.00 +0.202 A ATOM 33 N LIG 1 -1.552 1.868 0.247 0.00 0.00 -0.310 N ATOM 34 C LIG 1 -0.795 3.002 0.126 0.00 0.00 +0.166 A ATOM 35 N LIG 1 0.271 3.367 0.857 0.00 0.00 -0.216 NA ATOM 36 C LIG 1 0.764 4.548 0.434 0.00 0.00 +0.225 A ATOM 37 N LIG 1 0.326 5.324 -0.580 0.00 0.00 -0.219 NA BRANCH 29 38 ATOM 38 N LIG 1 -1.221 5.728 -2.306 0.00 0.00 -0.341 N ATOM 39 H LIG 1 -1.801 5.240 -2.978 0.00 0.00 +0.144 HD ATOM 40 H LIG 1 -0.505 6.351 -2.656 0.00 0.00 +0.144 HD ENDBRANCH 29 38 ENDBRANCH 28 33 ENDBRANCH 1 28 TORSDOF 9