REMARK Name = BDB033382 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.144 -2.573 2.432 0.00 0.00 +0.167 A ATOM 2 C LIG 1 -3.404 -2.002 2.581 0.00 0.00 +0.186 A ATOM 3 C LIG 1 -4.315 -2.702 3.348 0.00 0.00 +0.162 A ATOM 4 N LIG 1 -4.028 -3.845 3.996 0.00 0.00 -0.240 NA ATOM 5 C LIG 1 -2.782 -4.301 3.814 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -1.830 -3.727 3.063 0.00 0.00 -0.217 NA ENDROOT BRANCH 1 12 ATOM 7 N LIG 1 2.424 0.102 -1.180 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 2.790 -0.330 0.180 0.00 0.00 +0.085 C ATOM 9 C LIG 1 1.644 -0.203 1.185 0.00 0.00 +0.025 C ATOM 10 C LIG 1 0.459 -1.074 0.749 0.00 0.00 +0.004 C ATOM 11 C LIG 1 0.222 -2.367 1.573 0.00 0.00 +0.115 C ATOM 12 N LIG 1 -1.168 -2.009 1.589 0.00 0.00 -0.311 N ATOM 13 C LIG 1 -0.885 -0.621 1.371 0.00 0.00 +0.115 C ATOM 14 C LIG 1 0.413 -1.292 -0.774 0.00 0.00 +0.025 C ATOM 15 C LIG 1 0.987 -0.061 -1.470 0.00 0.00 +0.085 C BRANCH 7 16 ATOM 16 C LIG 1 2.859 1.477 -1.500 0.00 0.00 +0.116 C BRANCH 16 20 ATOM 17 C LIG 1 7.189 0.974 -1.674 0.00 0.00 +0.102 C ATOM 18 C LIG 1 6.504 2.007 -0.767 0.00 0.00 +0.180 C ATOM 19 O LIG 1 5.122 1.699 -0.562 0.00 0.00 -0.374 OA ATOM 20 C LIG 1 4.373 1.666 -1.785 0.00 0.00 +0.132 C ATOM 21 C LIG 1 4.935 0.596 -2.726 0.00 0.00 +0.034 C ATOM 22 C LIG 1 6.416 0.841 -2.991 0.00 0.00 +0.025 C BRANCH 17 23 ATOM 23 N LIG 1 8.572 1.365 -2.001 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 8.723 2.281 -2.425 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 9.824 0.927 -0.976 0.00 0.00 +0.029 S ATOM 26 O LIG 1 9.318 0.925 0.376 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 10.939 1.759 -1.370 0.00 0.00 -0.158 OA BRANCH 25 29 ATOM 28 C LIG 1 11.343 -1.335 -0.768 0.00 0.00 +0.029 C ATOM 29 C LIG 1 10.150 -0.752 -1.500 0.00 0.00 +0.181 C ENDBRANCH 25 29 ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 16 20 ENDBRANCH 7 16 ENDBRANCH 1 12 BRANCH 2 30 ATOM 30 O LIG 1 -3.780 -0.875 1.908 0.00 0.00 -0.450 OA BRANCH 30 31 ATOM 31 C LIG 1 -3.959 0.303 2.605 0.00 0.00 +0.141 A ATOM 32 C LIG 1 -4.347 1.422 1.845 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -4.471 2.685 2.431 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -4.280 2.811 3.798 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -4.420 4.011 4.375 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -3.929 1.714 4.577 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -3.754 0.461 3.982 0.00 0.00 +0.050 A BRANCH 32 38 ATOM 38 C LIG 1 -4.422 1.327 0.380 0.00 0.00 +0.251 C ATOM 39 N LIG 1 -5.561 0.820 -0.266 0.00 0.00 -0.292 N ATOM 40 O LIG 1 -3.411 1.700 -0.217 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -5.404 0.524 -1.742 0.00 0.00 +0.081 C ATOM 42 C LIG 1 -6.362 1.251 -2.706 0.00 0.00 +0.054 C ATOM 43 C LIG 1 -6.493 -0.071 -3.495 0.00 0.00 +0.118 C ATOM 44 C LIG 1 -5.967 -0.819 -2.250 0.00 0.00 +0.054 C BRANCH 43 45 ATOM 45 O LIG 1 -5.680 -0.184 -4.679 0.00 0.00 -0.392 OA ATOM 46 H LIG 1 -6.061 0.449 -5.312 0.00 0.00 +0.210 HD ENDBRANCH 43 45 ENDBRANCH 39 41 BRANCH 39 47 ATOM 47 C LIG 1 -6.912 0.663 0.338 0.00 0.00 +0.070 C ATOM 48 C LIG 1 -7.509 1.986 0.820 0.00 0.00 +0.028 C ATOM 49 C LIG 1 -7.009 -0.426 1.403 0.00 0.00 +0.028 C ENDBRANCH 39 47 ENDBRANCH 32 38 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 12