REMARK Name = BDB026823 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.107 -1.696 0.342 0.00 0.00 +0.156 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.047 -2.888 0.206 0.00 0.00 -0.023 A ATOM 3 C LIG 1 -2.907 -3.253 1.255 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -3.760 -4.350 1.127 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -3.758 -5.101 -0.046 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -2.899 -4.762 -1.089 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -2.045 -3.665 -0.964 0.00 0.00 +0.005 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 N LIG 1 -0.046 -2.025 1.327 0.00 0.00 -0.303 NA ATOM 9 H LIG 1 0.337 -2.943 1.109 0.00 0.00 +0.123 HD BRANCH 8 10 ATOM 10 C LIG 1 1.031 -1.034 1.418 0.00 0.00 +0.086 C BRANCH 10 11 ATOM 11 C LIG 1 1.981 -1.027 0.211 0.00 0.00 +0.050 C BRANCH 11 15 ATOM 12 C LIG 1 5.226 1.741 0.794 0.00 0.00 +0.105 A ATOM 13 C LIG 1 5.410 0.389 1.094 0.00 0.00 +0.029 A ATOM 14 C LIG 1 4.359 -0.508 0.896 0.00 0.00 +0.005 A ATOM 15 C LIG 1 3.125 -0.059 0.403 0.00 0.00 -0.046 A ATOM 16 C LIG 1 2.952 1.305 0.123 0.00 0.00 +0.005 A ATOM 17 C LIG 1 3.999 2.207 0.320 0.00 0.00 +0.029 A BRANCH 12 18 ATOM 18 S LIG 1 6.563 2.876 1.052 0.00 0.00 +0.056 S ATOM 19 O LIG 1 7.398 2.369 2.115 0.00 0.00 -0.153 OA ATOM 20 O LIG 1 6.035 4.221 1.049 0.00 0.00 -0.153 OA BRANCH 18 21 ATOM 21 N LIG 1 7.414 2.723 -0.394 0.00 0.00 -0.204 NA ATOM 22 H LIG 1 7.384 3.616 -0.888 0.00 0.00 +0.144 HD ATOM 23 H LIG 1 7.082 1.954 -0.975 0.00 0.00 +0.144 HD ENDBRANCH 18 21 ENDBRANCH 12 18 ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 1 24 ATOM 24 C LIG 1 -1.892 -0.404 0.724 0.00 0.00 +0.186 C ATOM 25 O LIG 1 -2.010 -0.036 1.895 0.00 0.00 -0.290 OA BRANCH 24 26 ATOM 26 C LIG 1 -2.501 0.389 -0.361 0.00 0.00 +0.044 A ATOM 27 C LIG 1 -3.143 1.670 -0.236 0.00 0.00 +0.012 A ATOM 28 C LIG 1 -3.576 2.055 -1.506 0.00 0.00 +0.066 A ATOM 29 C LIG 1 -4.242 3.264 -1.740 0.00 0.00 +0.065 A ATOM 30 C LIG 1 -4.480 4.112 -0.657 0.00 0.00 +0.022 A ATOM 31 C LIG 1 -4.062 3.758 0.622 0.00 0.00 +0.002 A ATOM 32 CL LIG 1 -4.758 3.702 -3.320 0.00 0.00 -0.081 Cl ATOM 33 N LIG 1 -3.223 1.050 -2.374 0.00 0.00 -0.359 N ATOM 34 H LIG 1 -3.429 1.062 -3.365 0.00 0.00 +0.165 HD ATOM 35 C LIG 1 -3.397 2.546 0.844 0.00 0.00 +0.011 A ATOM 36 C LIG 1 -2.572 0.049 -1.703 0.00 0.00 +0.095 A ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 9