REMARK Name = BDB053968 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.104 -0.953 0.128 0.00 0.00 -0.281 N ATOM 2 H LIG 1 0.801 -1.677 0.235 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 -3.663 -0.971 0.273 0.00 0.00 +0.032 A ATOM 4 C LIG 1 -2.332 -0.527 0.173 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -1.227 -1.393 0.234 0.00 0.00 +0.078 A ATOM 6 C LIG 1 -1.464 -2.776 0.394 0.00 0.00 +0.151 A ATOM 7 C LIG 1 -2.772 -3.245 0.492 0.00 0.00 +0.050 A ATOM 8 C LIG 1 -3.848 -2.351 0.430 0.00 0.00 +0.027 A BRANCH 3 13 ATOM 9 C LIG 1 -8.323 1.816 -0.296 0.00 0.00 +0.105 C ATOM 10 N LIG 1 -6.987 1.889 0.289 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -5.953 1.831 -0.768 0.00 0.00 +0.103 C ATOM 12 C LIG 1 -4.589 1.278 -0.294 0.00 0.00 +0.120 C ATOM 13 N LIG 1 -4.739 -0.101 0.203 0.00 0.00 -0.327 N ATOM 14 C LIG 1 -6.035 -0.432 0.821 0.00 0.00 +0.120 C ATOM 15 C LIG 1 -6.773 0.838 1.306 0.00 0.00 +0.103 C ENDBRANCH 3 13 BRANCH 6 16 ATOM 16 O LIG 1 -0.334 -3.555 0.439 0.00 0.00 -0.404 OA BRANCH 16 17 ATOM 17 C LIG 1 -0.499 -4.953 0.590 0.00 0.00 +0.575 C ATOM 18 F LIG 1 0.725 -5.528 0.606 0.00 0.00 -0.133 F ATOM 19 F LIG 1 -1.192 -5.479 -0.442 0.00 0.00 -0.133 F ATOM 20 F LIG 1 -1.116 -5.252 1.752 0.00 0.00 -0.133 F ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 1 5 BRANCH 1 21 ATOM 21 C LIG 1 0.724 0.280 -0.025 0.00 0.00 +0.220 A ATOM 22 N LIG 1 2.066 0.235 -0.050 0.00 0.00 -0.213 NA ATOM 23 C LIG 1 2.728 1.400 -0.191 0.00 0.00 +0.092 A ATOM 24 C LIG 1 2.091 2.613 -0.305 0.00 0.00 +0.049 A ATOM 25 C LIG 1 0.722 2.561 -0.278 0.00 0.00 +0.116 A ATOM 26 N LIG 1 0.027 1.418 -0.145 0.00 0.00 -0.223 NA BRANCH 23 27 ATOM 27 C LIG 1 4.192 1.298 -0.186 0.00 0.00 +0.068 A ATOM 28 N LIG 1 4.923 0.230 -0.695 0.00 0.00 -0.345 N ATOM 29 C LIG 1 4.372 -0.918 -1.388 0.00 0.00 +0.149 C ATOM 30 C LIG 1 6.260 0.453 -0.484 0.00 0.00 +0.033 A ATOM 31 C LIG 1 7.403 -0.434 -0.846 0.00 0.00 +0.073 C ATOM 32 C LIG 1 8.608 -0.055 0.039 0.00 0.00 +0.110 C ATOM 33 N LIG 1 8.789 1.386 0.192 0.00 0.00 -0.311 N ATOM 34 H LIG 1 9.668 1.738 0.546 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 7.726 2.236 0.445 0.00 0.00 +0.246 C ATOM 36 O LIG 1 7.898 3.361 0.898 0.00 0.00 -0.270 OA ATOM 37 C LIG 1 6.417 1.688 0.115 0.00 0.00 +0.058 A ATOM 38 C LIG 1 5.120 2.217 0.296 0.00 0.00 +0.042 A ENDBRANCH 23 27 ENDBRANCH 1 21 TORSDOF 6