REMARK Name = BDB035823 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.004 0.077 0.944 0.00 0.00 -0.263 N ATOM 2 C LIG 1 1.241 0.051 1.597 0.00 0.00 +0.251 C ATOM 3 O LIG 1 1.528 -0.075 2.773 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.273 0.229 0.568 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.647 0.268 0.721 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.430 0.454 -0.426 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.799 0.586 -1.688 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.398 0.544 -1.826 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.649 0.361 -0.667 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.169 0.268 -0.491 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.752 -0.144 1.313 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -2.451 0.006 0.774 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -1.276 -0.081 1.548 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -1.418 -0.327 2.914 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -2.680 -0.487 3.485 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.823 -0.399 2.695 0.00 0.00 +0.005 A BRANCH 11 19 ATOM 17 C LIG 1 -6.275 -0.958 -1.139 0.00 0.00 +0.120 C ATOM 18 C LIG 1 -4.996 -0.090 -1.131 0.00 0.00 +0.051 C ATOM 19 C LIG 1 -5.088 -0.029 0.430 0.00 0.00 +0.060 C ATOM 20 C LIG 1 -5.932 -1.347 0.315 0.00 0.00 +0.051 C BRANCH 19 21 ATOM 21 C LIG 1 -5.954 1.218 0.913 0.00 0.00 +0.144 A ATOM 22 N LIG 1 -5.561 2.525 1.008 0.00 0.00 -0.320 N ATOM 23 C LIG 1 -4.277 3.093 0.703 0.00 0.00 +0.151 C ATOM 24 C LIG 1 -6.646 3.211 1.462 0.00 0.00 +0.224 A ATOM 25 N LIG 1 -7.650 2.382 1.631 0.00 0.00 -0.138 NA ATOM 26 N LIG 1 -7.214 1.126 1.287 0.00 0.00 -0.134 NA ENDBRANCH 19 21 BRANCH 17 28 ATOM 27 C LIG 1 -7.422 -2.868 -2.090 0.00 0.00 +0.194 C ATOM 28 O LIG 1 -6.275 -2.028 -2.107 0.00 0.00 -0.380 OA ENDBRANCH 17 28 ENDBRANCH 11 19 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 1.730 0.676 -3.167 0.00 0.00 +0.418 C ATOM 30 F LIG 1 0.790 1.663 -3.175 0.00 0.00 -0.166 F ATOM 31 F LIG 1 1.072 -0.460 -3.528 0.00 0.00 -0.166 F ATOM 32 F LIG 1 2.584 0.962 -4.186 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 5.940 0.490 -0.328 0.00 0.00 +0.117 C BRANCH 33 34 ATOM 34 N LIG 1 6.516 -0.711 -0.931 0.00 0.00 -0.303 NA ATOM 35 H LIG 1 6.054 -1.529 -0.526 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 7.992 -0.767 -0.778 0.00 0.00 +0.064 C ATOM 37 C LIG 1 8.376 -1.270 0.634 0.00 0.00 +0.184 C ATOM 38 O LIG 1 8.394 -2.649 0.172 0.00 0.00 -0.376 OA ATOM 39 C LIG 1 8.444 -2.188 -1.207 0.00 0.00 +0.184 C ATOM 40 C LIG 1 8.755 0.377 -1.406 0.00 0.00 +0.032 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 8