REMARK Name = BDB061616 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.406 1.070 -0.745 0.00 0.00 -0.005 A ATOM 2 C LIG 1 -2.566 -0.305 -0.491 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -1.738 -0.964 0.439 0.00 0.00 -0.005 A ATOM 4 C LIG 1 -0.839 -0.202 1.206 0.00 0.00 +0.012 A ATOM 5 C LIG 1 -0.733 1.183 1.037 0.00 0.00 -0.025 A ATOM 6 C LIG 1 -1.498 1.801 0.042 0.00 0.00 +0.012 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -4.097 2.838 -1.421 0.00 0.00 +0.009 C ATOM 8 C LIG 1 -3.099 1.785 -1.882 0.00 0.00 +0.035 C ENDBRANCH 1 8 BRANCH 3 9 ATOM 9 C LIG 1 -1.714 -2.469 0.591 0.00 0.00 +0.035 C ATOM 10 C LIG 1 -2.188 -2.952 1.954 0.00 0.00 +0.009 C ENDBRANCH 3 9 BRANCH 2 11 ATOM 11 O LIG 1 -3.447 -1.047 -1.229 0.00 0.00 -0.475 OA BRANCH 11 12 ATOM 12 C LIG 1 -4.817 -1.111 -0.769 0.00 0.00 +0.200 C ATOM 13 C LIG 1 -5.128 -0.489 0.606 0.00 0.00 +0.067 C ATOM 14 C LIG 1 -5.198 -2.600 -0.720 0.00 0.00 +0.067 C BRANCH 12 15 ATOM 15 C LIG 1 -5.723 -0.462 -1.829 0.00 0.00 +0.348 C ATOM 16 O LIG 1 -6.611 0.355 -1.636 0.00 0.00 -0.247 OA BRANCH 15 17 ATOM 17 O LIG 1 -5.485 -0.890 -3.089 0.00 0.00 -0.478 OA ATOM 18 H LIG 1 -6.117 -0.383 -3.638 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 12 15 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 5 19 ATOM 19 C LIG 1 0.254 1.984 1.852 0.00 0.00 +0.184 C BRANCH 19 20 ATOM 20 N LIG 1 1.541 2.076 1.204 0.00 0.00 -0.208 N ATOM 21 C LIG 1 2.581 1.146 1.322 0.00 0.00 +0.351 A ATOM 22 O LIG 1 2.579 0.182 2.074 0.00 0.00 -0.244 OA ATOM 23 N LIG 1 3.548 1.567 0.422 0.00 0.00 -0.250 N ATOM 24 C LIG 1 3.013 2.664 -0.162 0.00 0.00 +0.230 A ATOM 25 N LIG 1 1.834 3.014 0.248 0.00 0.00 -0.157 NA BRANCH 23 26 ATOM 26 C LIG 1 4.807 0.975 0.154 0.00 0.00 +0.053 A ATOM 27 C LIG 1 5.678 1.518 -0.802 0.00 0.00 +0.030 A ATOM 28 C LIG 1 6.924 0.932 -1.065 0.00 0.00 +0.048 A ATOM 29 C LIG 1 7.338 -0.212 -0.384 0.00 0.00 +0.130 A ATOM 30 C LIG 1 6.487 -0.763 0.568 0.00 0.00 +0.048 A ATOM 31 C LIG 1 5.239 -0.174 0.831 0.00 0.00 +0.030 A BRANCH 29 32 ATOM 32 O LIG 1 8.571 -0.672 -0.742 0.00 0.00 -0.406 OA BRANCH 32 33 ATOM 33 C LIG 1 9.059 -1.832 -0.090 0.00 0.00 +0.575 C ATOM 34 F LIG 1 10.285 -2.121 -0.581 0.00 0.00 -0.133 F ATOM 35 F LIG 1 9.178 -1.630 1.240 0.00 0.00 -0.133 F ATOM 36 F LIG 1 8.256 -2.893 -0.316 0.00 0.00 -0.133 F ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 23 26 ENDBRANCH 19 20 ENDBRANCH 5 19 TORSDOF 11