REMARK Name = BDB040038 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.523 -1.501 -0.702 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.005 -1.010 0.500 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.539 -0.444 1.435 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.437 -1.289 0.490 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.378 -0.996 1.460 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.708 -1.365 1.217 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -4.039 -2.014 0.002 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -3.068 -2.304 -0.976 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.757 -1.926 -0.703 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.523 -2.088 -1.530 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.260 -0.887 -0.670 0.00 0.00 -0.032 A ATOM 12 C LIG 1 2.894 -0.943 -0.295 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.883 -1.464 -1.119 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.260 -1.952 -2.375 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.592 -1.909 -2.787 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.571 -1.385 -1.946 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.376 -0.277 0.327 0.00 0.00 +0.080 C ATOM 18 C LIG 1 6.798 -0.894 0.330 0.00 0.00 +0.177 C ATOM 19 O LIG 1 6.756 -1.113 1.760 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.338 -0.834 1.777 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.362 1.260 0.290 0.00 0.00 +0.248 C ATOM 22 F LIG 1 6.016 1.740 1.395 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 6.114 4.228 -0.060 0.00 0.00 +0.151 C ATOM 24 N LIG 1 6.295 3.195 -1.045 0.00 0.00 -0.318 N ATOM 25 C LIG 1 5.974 1.865 -0.930 0.00 0.00 +0.168 A ATOM 26 N LIG 1 6.322 1.261 -2.050 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 6.861 2.196 -2.900 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 6.841 3.352 -2.281 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -3.424 -2.990 -2.267 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -3.103 -2.237 -3.354 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -2.758 -4.167 -2.423 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -4.746 -3.285 -2.387 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -4.788 -1.056 2.234 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -5.731 -0.055 1.722 0.00 0.00 -0.294 NA ATOM 35 C LIG 1 -5.170 1.317 1.820 0.00 0.00 +0.112 C ATOM 36 C LIG 1 -6.513 1.774 2.401 0.00 0.00 +0.158 C ATOM 37 C LIG 1 -6.733 0.298 2.756 0.00 0.00 +0.112 C BRANCH 36 38 ATOM 38 S LIG 1 -7.668 2.493 1.252 0.00 0.00 -0.029 S ATOM 39 O LIG 1 -8.983 2.502 1.870 0.00 0.00 -0.174 OA ATOM 40 O LIG 1 -7.106 3.739 0.757 0.00 0.00 -0.174 OA ATOM 41 C LIG 1 -7.768 1.393 -0.135 0.00 0.00 +0.194 C ENDBRANCH 36 38 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 8