REMARK Name = BDB014024 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.875 2.818 0.035 0.00 0.00 +0.039 A ATOM 2 C LIG 1 2.780 3.133 0.844 0.00 0.00 +0.021 A ATOM 3 C LIG 1 1.606 2.361 0.808 0.00 0.00 -0.017 A ATOM 4 C LIG 1 1.498 1.242 -0.058 0.00 0.00 -0.010 A ATOM 5 C LIG 1 0.287 0.463 -0.059 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -0.768 0.850 0.797 0.00 0.00 +0.125 A ATOM 7 C LIG 1 -0.643 1.975 1.616 0.00 0.00 +0.046 A ATOM 8 C LIG 1 2.619 0.971 -0.884 0.00 0.00 +0.010 A ATOM 9 C LIG 1 0.534 2.714 1.629 0.00 0.00 +0.012 A ATOM 10 C LIG 1 3.785 1.743 -0.844 0.00 0.00 +0.014 A ENDROOT BRANCH 1 13 ATOM 11 N LIG 1 6.335 3.135 -0.219 0.00 0.00 -0.186 N ATOM 12 H LIG 1 7.040 3.856 -0.363 0.00 0.00 +0.176 HD ATOM 13 C LIG 1 5.080 3.679 0.110 0.00 0.00 +0.263 C ATOM 14 O LIG 1 4.996 4.869 0.370 0.00 0.00 -0.269 OA BRANCH 11 15 ATOM 15 S LIG 1 7.004 1.764 0.466 0.00 0.00 +0.045 S ATOM 16 O LIG 1 5.969 0.932 1.034 0.00 0.00 -0.155 OA ATOM 17 O LIG 1 7.915 1.232 -0.524 0.00 0.00 -0.155 OA BRANCH 15 18 ATOM 18 C LIG 1 7.999 2.419 1.801 0.00 0.00 +0.188 C BRANCH 18 20 ATOM 19 C LIG 1 6.226 2.666 3.629 0.00 0.00 +0.005 C ATOM 20 C LIG 1 7.291 3.345 2.783 0.00 0.00 +0.021 C ENDBRANCH 18 20 ENDBRANCH 15 18 ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 6 21 ATOM 21 O LIG 1 -1.951 0.158 0.772 0.00 0.00 -0.495 OA ATOM 22 C LIG 1 -2.484 -0.154 2.058 0.00 0.00 +0.277 C ENDBRANCH 6 21 BRANCH 5 23 ATOM 23 C LIG 1 0.218 -0.745 -1.003 0.00 0.00 +0.153 C BRANCH 23 24 ATOM 24 N LIG 1 -0.920 -1.672 -0.907 0.00 0.00 -0.265 N ATOM 25 C LIG 1 -0.829 -2.799 0.004 0.00 0.00 +0.040 A ATOM 26 C LIG 1 -1.589 -3.989 -0.056 0.00 0.00 -0.026 A ATOM 27 C LIG 1 -1.382 -4.995 0.932 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -0.452 -4.863 1.954 0.00 0.00 +0.000 A ATOM 29 C LIG 1 0.305 -3.714 2.016 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -2.616 -4.418 -1.080 0.00 0.00 +0.039 C ATOM 31 C LIG 1 -3.006 -3.469 -2.185 0.00 0.00 +0.036 C ATOM 32 C LIG 1 -3.301 -2.106 -1.600 0.00 0.00 +0.160 C ATOM 33 C LIG 1 0.117 -2.711 1.059 0.00 0.00 +0.024 A ATOM 34 C LIG 1 -2.013 -1.303 -1.694 0.00 0.00 +0.240 C ATOM 35 O LIG 1 -1.976 -0.337 -2.473 0.00 0.00 -0.273 OA BRANCH 32 36 ATOM 36 N LIG 1 -4.321 -1.410 -2.383 0.00 0.00 -0.303 N ATOM 37 H LIG 1 -4.002 -0.568 -2.854 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 -5.661 -1.608 -2.160 0.00 0.00 +0.230 C ATOM 39 O LIG 1 -6.072 -2.450 -1.362 0.00 0.00 -0.274 OA BRANCH 38 40 ATOM 40 C LIG 1 -6.629 -0.656 -2.899 0.00 0.00 +0.137 C ATOM 41 C LIG 1 -6.160 -0.197 -4.278 0.00 0.00 +0.034 C BRANCH 40 42 ATOM 42 N LIG 1 -7.054 0.454 -2.016 0.00 0.00 -0.309 NA ATOM 43 H LIG 1 -7.447 0.035 -1.169 0.00 0.00 +0.122 HD ATOM 44 C LIG 1 -5.990 1.372 -1.631 0.00 0.00 +0.101 C ENDBRANCH 40 42 ENDBRANCH 38 40 ENDBRANCH 32 36 ENDBRANCH 23 24 ENDBRANCH 5 23 TORSDOF 10