REMARK Name = BDB011851 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.186 -1.187 -0.534 0.00 0.00 +0.180 C ATOM 2 C LIG 1 -1.890 -0.038 -1.252 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -1.941 -0.256 -2.775 0.00 0.00 +0.031 C ATOM 4 N LIG 1 -1.348 1.270 -0.847 0.00 0.00 -0.263 N ATOM 5 C LIG 1 -1.812 2.040 0.229 0.00 0.00 +0.241 C ATOM 6 O LIG 1 -1.107 2.904 0.753 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 -0.171 1.691 -1.532 0.00 0.00 +0.058 A ATOM 8 C LIG 1 0.942 0.849 -1.758 0.00 0.00 +0.058 A ATOM 9 C LIG 1 1.935 1.332 -2.639 0.00 0.00 +0.025 A ATOM 10 C LIG 1 1.870 2.608 -3.210 0.00 0.00 +0.002 A ATOM 11 C LIG 1 0.808 3.446 -2.916 0.00 0.00 +0.002 A ATOM 12 N LIG 1 1.174 -0.385 -1.027 0.00 0.00 -0.264 N ATOM 13 C LIG 1 -0.208 2.988 -2.085 0.00 0.00 +0.025 A ATOM 14 C LIG 1 0.280 -0.954 -0.129 0.00 0.00 +0.242 C ATOM 15 O LIG 1 0.667 -1.458 0.939 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 -3.069 -2.258 0.684 0.00 0.00 +0.230 C ATOM 17 N LIG 1 -1.880 -1.562 0.718 0.00 0.00 -0.301 N ATOM 18 H LIG 1 -1.254 -1.724 1.506 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 -3.707 -2.369 -0.363 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 -3.586 -2.778 2.054 0.00 0.00 +0.137 C ATOM 21 C LIG 1 -2.524 -3.525 2.860 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 -4.618 -4.905 1.335 0.00 0.00 +0.101 C ATOM 23 N LIG 1 -4.829 -3.565 1.871 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 -5.414 -3.053 1.203 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 5 25 ATOM 25 C LIG 1 -3.174 1.727 0.778 0.00 0.00 +0.261 C BRANCH 25 26 ATOM 26 S LIG 1 -3.971 3.160 1.455 0.00 0.00 -0.025 S ATOM 27 O LIG 1 -4.040 4.180 0.426 0.00 0.00 -0.174 OA ATOM 28 O LIG 1 -5.198 2.677 2.067 0.00 0.00 -0.174 OA ATOM 29 C LIG 1 -2.943 3.748 2.786 0.00 0.00 +0.194 C ENDBRANCH 25 26 ENDBRANCH 5 25 BRANCH 12 30 ATOM 30 C LIG 1 2.568 -0.861 -0.887 0.00 0.00 +0.149 C BRANCH 30 31 ATOM 31 C LIG 1 3.533 0.039 -0.130 0.00 0.00 -0.019 A ATOM 32 C LIG 1 4.941 -0.057 -0.330 0.00 0.00 +0.005 A ATOM 33 C LIG 1 5.769 0.823 0.410 0.00 0.00 +0.071 A ATOM 34 C LIG 1 7.144 0.771 0.233 0.00 0.00 +0.028 A ATOM 35 C LIG 1 7.744 -0.130 -0.647 0.00 0.00 +0.002 A ATOM 36 C LIG 1 6.952 -1.008 -1.369 0.00 0.00 +0.001 A ATOM 37 N LIG 1 5.290 1.714 1.290 0.00 0.00 -0.255 NA ATOM 38 C LIG 1 3.960 1.759 1.486 0.00 0.00 +0.112 A ATOM 39 C LIG 1 5.566 -0.975 -1.212 0.00 0.00 +0.010 A ATOM 40 C LIG 1 3.059 0.951 0.822 0.00 0.00 +0.025 A ENDBRANCH 30 31 ENDBRANCH 12 30 TORSDOF 7