REMARK Name = BDB013421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.091 0.085 1.947 0.00 0.00 -0.026 A ATOM 2 C LIG 1 -0.975 1.494 1.975 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -2.164 2.410 1.873 0.00 0.00 +0.044 C ATOM 4 C LIG 1 0.298 2.082 2.049 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.451 1.301 2.096 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.376 -0.096 2.034 0.00 0.00 -0.039 A ATOM 7 C LIG 1 0.099 -0.680 1.960 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -2.462 -0.599 1.906 0.00 0.00 +0.107 C ATOM 9 C LIG 1 -2.510 -2.030 2.462 0.00 0.00 +0.031 C BRANCH 8 20 ATOM 10 C LIG 1 -5.065 0.886 -0.072 0.00 0.00 +0.189 C ATOM 11 O LIG 1 -4.252 1.237 -1.210 0.00 0.00 -0.486 OA ATOM 12 C LIG 1 -4.152 0.311 -2.206 0.00 0.00 +0.147 A ATOM 13 C LIG 1 -3.439 -0.884 -2.138 0.00 0.00 +0.147 A ATOM 14 C LIG 1 -3.374 -1.729 -3.260 0.00 0.00 +0.032 A ATOM 15 C LIG 1 -3.990 -1.365 -4.457 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.664 -0.151 -4.540 0.00 0.00 +0.004 A ATOM 17 S LIG 1 -2.589 -1.456 -0.693 0.00 0.00 +0.065 S ATOM 18 O LIG 1 -3.090 -2.796 -0.446 0.00 0.00 -0.153 OA ATOM 19 O LIG 1 -1.179 -1.226 -0.905 0.00 0.00 -0.153 OA ATOM 20 N LIG 1 -3.144 -0.493 0.584 0.00 0.00 -0.166 NA ATOM 21 C LIG 1 -4.733 0.685 -3.425 0.00 0.00 +0.047 A ATOM 22 C LIG 1 -4.623 -0.397 0.649 0.00 0.00 +0.154 C BRANCH 10 24 ATOM 23 C LIG 1 -7.083 2.230 -0.842 0.00 0.00 +0.007 C ATOM 24 C LIG 1 -6.568 0.868 -0.396 0.00 0.00 +0.042 C ENDBRANCH 10 24 ENDBRANCH 8 20 ENDBRANCH 1 8 BRANCH 6 25 ATOM 25 C LIG 1 2.674 -0.910 2.077 0.00 0.00 +0.060 C BRANCH 25 26 ATOM 26 C LIG 1 3.699 -0.510 0.996 0.00 0.00 -0.034 A ATOM 27 C LIG 1 3.423 -0.500 -0.403 0.00 0.00 -0.017 A ATOM 28 C LIG 1 2.071 -0.812 -0.979 0.00 0.00 +0.046 C ATOM 29 C LIG 1 4.478 -0.121 -1.268 0.00 0.00 +0.116 A ATOM 30 N LIG 1 4.500 -0.004 -2.638 0.00 0.00 -0.129 NA ATOM 31 N LIG 1 5.714 0.380 -3.008 0.00 0.00 -0.065 NA ATOM 32 N LIG 1 6.451 0.505 -1.891 0.00 0.00 -0.244 N ATOM 33 C LIG 1 5.729 0.211 -0.764 0.00 0.00 +0.089 A ATOM 34 C LIG 1 6.029 0.207 0.594 0.00 0.00 +0.030 A ATOM 35 C LIG 1 4.991 -0.157 1.455 0.00 0.00 +0.007 A BRANCH 32 36 ATOM 36 C LIG 1 7.835 0.910 -1.986 0.00 0.00 +0.142 C ATOM 37 C LIG 1 7.997 2.419 -1.925 0.00 0.00 +0.029 C ENDBRANCH 32 36 ENDBRANCH 25 26 BRANCH 25 38 ATOM 38 C LIG 1 2.507 -2.440 2.155 0.00 0.00 +0.133 C BRANCH 38 39 ATOM 39 C LIG 1 3.789 -3.156 2.472 0.00 0.00 +0.306 C ATOM 40 O LIG 1 4.287 -4.066 1.830 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 4.354 -2.759 3.629 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 5.137 -3.345 3.710 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 25 38 ENDBRANCH 6 25 TORSDOF 9