REMARK Name = BDB007585 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.555 1.524 -0.727 0.00 0.00 +0.244 C ATOM 2 N LIG 1 1.189 0.855 -1.756 0.00 0.00 -0.309 N ATOM 3 H LIG 1 0.867 -0.079 -1.976 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.066 2.455 -0.113 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 -3.345 0.182 0.433 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -2.523 0.837 1.346 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -1.258 1.275 0.952 0.00 0.00 +0.016 A ATOM 8 C LIG 1 -0.801 1.034 -0.352 0.00 0.00 +0.037 A ATOM 9 C LIG 1 -1.629 0.360 -1.261 0.00 0.00 +0.016 A ATOM 10 C LIG 1 -2.896 -0.077 -0.863 0.00 0.00 +0.046 A BRANCH 5 11 ATOM 11 O LIG 1 -4.558 -0.259 0.882 0.00 0.00 -0.489 OA BRANCH 11 15 ATOM 12 N LIG 1 -8.524 0.111 1.013 0.00 0.00 -0.181 NA ATOM 13 C LIG 1 -7.846 1.410 0.748 0.00 0.00 +0.112 C ATOM 14 C LIG 1 -6.364 1.311 1.069 0.00 0.00 +0.061 C ATOM 15 C LIG 1 -5.676 0.288 0.158 0.00 0.00 +0.176 C ATOM 16 C LIG 1 -6.606 -0.868 -0.223 0.00 0.00 +0.061 C ATOM 17 C LIG 1 -7.665 -1.095 0.846 0.00 0.00 +0.112 C BRANCH 12 19 ATOM 18 C LIG 1 -10.870 -1.111 1.557 0.00 0.00 +0.215 C ATOM 19 S LIG 1 -10.111 0.017 0.407 0.00 0.00 +0.029 S ATOM 20 O LIG 1 -10.733 1.311 0.588 0.00 0.00 -0.158 OA ATOM 21 O LIG 1 -10.049 -0.610 -0.896 0.00 0.00 -0.158 OA ENDBRANCH 12 19 ENDBRANCH 11 15 ENDBRANCH 5 11 ENDBRANCH 1 8 BRANCH 2 22 ATOM 22 C LIG 1 2.588 1.119 -2.054 0.00 0.00 +0.137 C BRANCH 22 23 ATOM 23 C LIG 1 3.513 0.186 -1.248 0.00 0.00 +0.145 C BRANCH 23 24 ATOM 24 O LIG 1 3.232 -1.163 -1.676 0.00 0.00 -0.389 OA ATOM 25 H LIG 1 3.676 -1.303 -2.529 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 4.999 0.558 -1.486 0.00 0.00 +0.117 C BRANCH 26 27 ATOM 27 N LIG 1 5.957 0.034 -0.490 0.00 0.00 -0.295 NA ATOM 28 C LIG 1 7.304 0.576 -0.767 0.00 0.00 +0.120 C ATOM 29 C LIG 1 8.400 0.006 0.106 0.00 0.00 -0.030 A ATOM 30 C LIG 1 8.223 -1.208 0.788 0.00 0.00 -0.042 A ATOM 31 C LIG 1 9.267 -1.733 1.563 0.00 0.00 +0.004 A ATOM 32 C LIG 1 10.488 -1.065 1.644 0.00 0.00 +0.000 A ATOM 33 C LIG 1 10.675 0.131 0.955 0.00 0.00 +0.000 A ATOM 34 C LIG 1 6.891 -1.908 0.736 0.00 0.00 +0.051 C ATOM 35 C LIG 1 9.639 0.662 0.186 0.00 0.00 +0.005 A ATOM 36 C LIG 1 6.011 -1.434 -0.431 0.00 0.00 +0.089 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 2 22 TORSDOF 9