REMARK Name = BDB052638 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.965 0.151 0.888 0.00 0.00 +0.039 C ATOM 2 C LIG 1 0.074 0.872 1.341 0.00 0.00 +0.048 C ATOM 3 C LIG 1 1.436 0.316 1.484 0.00 0.00 +0.010 A ATOM 4 C LIG 1 2.242 1.359 1.955 0.00 0.00 +0.042 A ATOM 5 C LIG 1 3.591 1.209 2.213 0.00 0.00 +0.026 A ATOM 6 C LIG 1 4.153 -0.047 1.982 0.00 0.00 +0.029 A ATOM 7 C LIG 1 3.354 -1.101 1.493 0.00 0.00 +0.089 A ATOM 8 N LIG 1 1.493 2.516 2.120 0.00 0.00 -0.281 N ATOM 9 H LIG 1 1.840 3.401 2.458 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 1.981 -0.936 1.254 0.00 0.00 +0.037 A ATOM 11 C LIG 1 0.166 2.315 1.780 0.00 0.00 +0.249 C ATOM 12 O LIG 1 -0.721 3.146 1.837 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 23 ATOM 13 C LIG 1 -3.392 -0.166 0.118 0.00 0.00 -0.011 A ATOM 14 C LIG 1 -4.527 0.699 0.148 0.00 0.00 +0.042 A ATOM 15 C LIG 1 -5.904 0.525 -0.306 0.00 0.00 +0.165 C ATOM 16 C LIG 1 -6.863 1.672 0.013 0.00 0.00 +0.080 C ATOM 17 C LIG 1 -6.166 3.042 0.009 0.00 0.00 +0.014 C ATOM 18 C LIG 1 -4.957 3.087 0.958 0.00 0.00 +0.054 C ATOM 19 O LIG 1 -6.292 -0.498 -0.866 0.00 0.00 -0.292 OA ATOM 20 C LIG 1 -4.119 1.883 0.720 0.00 0.00 +0.027 A ATOM 21 N LIG 1 -2.795 1.778 1.038 0.00 0.00 -0.358 N ATOM 22 H LIG 1 -2.245 2.520 1.463 0.00 0.00 +0.166 HD ATOM 23 C LIG 1 -2.320 0.538 0.675 0.00 0.00 +0.044 A BRANCH 13 24 ATOM 24 C LIG 1 -3.378 -1.567 -0.425 0.00 0.00 +0.049 C BRANCH 24 25 ATOM 25 C LIG 1 -3.177 -1.590 -1.936 0.00 0.00 +0.125 C BRANCH 25 27 ATOM 26 O LIG 1 -2.935 -4.016 -1.800 0.00 0.00 -0.251 OA ATOM 27 C LIG 1 -3.134 -3.001 -2.446 0.00 0.00 +0.305 C BRANCH 27 28 ATOM 28 O LIG 1 -3.294 -3.064 -3.782 0.00 0.00 -0.481 OA ATOM 29 H LIG 1 -3.262 -4.023 -3.981 0.00 0.00 +0.295 HD ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 13 24 ENDBRANCH 1 23 BRANCH 7 30 ATOM 30 S LIG 1 4.091 -2.700 1.209 0.00 0.00 +0.001 S ATOM 31 O LIG 1 3.075 -3.680 1.548 0.00 0.00 -0.169 OA ATOM 32 O LIG 1 5.372 -2.721 1.893 0.00 0.00 -0.169 OA BRANCH 30 33 ATOM 33 C LIG 1 4.363 -2.785 -0.556 0.00 0.00 +0.207 C BRANCH 33 34 ATOM 34 C LIG 1 5.119 -1.580 -1.054 0.00 0.00 -0.026 A ATOM 35 C LIG 1 6.500 -1.456 -0.830 0.00 0.00 +0.008 A ATOM 36 C LIG 1 7.192 -0.330 -1.279 0.00 0.00 +0.038 A ATOM 37 C LIG 1 6.508 0.670 -1.957 0.00 0.00 +0.123 A ATOM 38 F LIG 1 7.172 1.751 -2.385 0.00 0.00 -0.205 F ATOM 39 C LIG 1 5.144 0.564 -2.200 0.00 0.00 +0.038 A ATOM 40 C LIG 1 4.449 -0.560 -1.752 0.00 0.00 +0.008 A ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 7 30 TORSDOF 8