REMARK Name = BDB033287 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.325 0.026 -1.344 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.888 0.999 -0.448 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.441 1.430 -0.119 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.242 2.947 -0.044 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.094 3.306 0.621 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.088 2.254 0.409 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.705 1.010 1.105 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.192 0.742 1.093 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -0.100 0.772 -1.480 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.292 -1.061 -2.318 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -1.988 -0.591 -2.427 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -1.296 -0.740 -3.579 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -1.935 -1.302 -4.615 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -3.201 -1.738 -4.621 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -3.857 -1.596 -3.457 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.050 -0.976 -1.187 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -4.438 -1.628 1.061 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -3.847 -1.905 -0.185 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -3.100 -3.081 -0.330 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -2.926 -3.938 0.761 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -3.491 -3.623 1.993 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -3.307 -4.446 3.032 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -4.243 -2.470 2.159 0.00 0.00 +0.055 A BRANCH 17 27 ATOM 24 C LIG 1 -7.425 -1.817 -1.056 0.00 0.00 +0.030 C ATOM 25 C LIG 1 -7.331 -1.382 0.407 0.00 0.00 +0.099 C ATOM 26 N LIG 1 -6.419 -0.232 0.588 0.00 0.00 -0.287 N ATOM 27 C LIG 1 -5.205 -0.385 1.268 0.00 0.00 +0.251 C ATOM 28 O LIG 1 -4.718 0.459 2.014 0.00 0.00 -0.270 OA ATOM 29 C LIG 1 -7.065 1.099 0.642 0.00 0.00 +0.099 C ATOM 30 C LIG 1 -6.202 2.173 -0.033 0.00 0.00 +0.030 C ATOM 31 C LIG 1 -8.455 1.104 -0.030 0.00 0.00 +0.182 C ATOM 32 O LIG 1 -9.350 0.071 0.391 0.00 0.00 -0.376 OA ATOM 33 C LIG 1 -8.711 -1.048 1.003 0.00 0.00 +0.182 C ENDBRANCH 17 27 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 34 ATOM 34 C LIG 1 3.443 2.706 0.782 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 4.616 1.758 0.413 0.00 0.00 +0.132 C ATOM 36 O LIG 1 4.647 0.633 1.293 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 5.835 -0.158 1.176 0.00 0.00 +0.180 C ATOM 38 C LIG 1 6.317 -0.373 -0.272 0.00 0.00 +0.103 C ATOM 39 C LIG 1 5.197 -0.077 -1.264 0.00 0.00 +0.025 C ATOM 40 C LIG 1 4.593 1.312 -1.057 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 N LIG 1 7.460 0.518 -0.577 0.00 0.00 -0.175 NA ATOM 42 H LIG 1 7.434 1.468 -0.215 0.00 0.00 +0.149 HD BRANCH 41 43 ATOM 43 S LIG 1 8.983 -0.122 -0.682 0.00 0.00 +0.095 S ATOM 44 O LIG 1 9.904 0.974 -0.834 0.00 0.00 -0.141 OA ATOM 45 O LIG 1 8.970 -1.273 -1.547 0.00 0.00 -0.141 OA BRANCH 43 46 ATOM 46 N LIG 1 9.149 -0.634 0.903 0.00 0.00 -0.171 NA ATOM 47 H LIG 1 9.370 0.184 1.477 0.00 0.00 +0.149 HD BRANCH 46 48 ATOM 48 C LIG 1 10.211 -1.693 1.074 0.00 0.00 +0.220 C BRANCH 48 49 ATOM 49 C LIG 1 10.504 -2.003 2.540 0.00 0.00 +0.404 C ATOM 50 F LIG 1 9.420 -2.499 3.174 0.00 0.00 -0.169 F ATOM 51 F LIG 1 11.502 -2.907 2.656 0.00 0.00 -0.169 F ATOM 52 F LIG 1 10.886 -0.880 3.194 0.00 0.00 -0.169 F ENDBRANCH 48 49 ENDBRANCH 46 48 ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 11