REMARK Name = BDB050497 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.340 2.038 -1.458 0.00 0.00 -0.046 A ATOM 2 C LIG 1 -0.153 1.639 -2.086 0.00 0.00 +0.005 A ATOM 3 C LIG 1 1.052 2.278 -1.793 0.00 0.00 +0.029 A ATOM 4 C LIG 1 1.072 3.306 -0.850 0.00 0.00 +0.109 A ATOM 5 C LIG 1 -0.106 3.736 -0.238 0.00 0.00 +0.029 A ATOM 6 C LIG 1 -1.309 3.099 -0.542 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 S LIG 1 2.606 4.080 -0.399 0.00 0.00 +0.074 S ATOM 8 O LIG 1 3.626 3.656 -1.339 0.00 0.00 -0.150 OA ATOM 9 O LIG 1 2.343 5.476 -0.130 0.00 0.00 -0.150 OA BRANCH 7 10 ATOM 10 N LIG 1 2.937 3.346 1.058 0.00 0.00 -0.197 N ATOM 11 H LIG 1 2.611 3.880 1.864 0.00 0.00 +0.176 HD BRANCH 10 12 ATOM 12 C LIG 1 3.225 1.988 1.284 0.00 0.00 +0.154 C ATOM 13 S LIG 1 2.986 1.436 2.843 0.00 0.00 -0.017 S BRANCH 12 14 ATOM 14 N LIG 1 3.744 1.314 0.209 0.00 0.00 -0.296 N ATOM 15 H LIG 1 4.106 1.933 -0.516 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 3.858 -0.061 -0.081 0.00 0.00 +0.033 A ATOM 17 C LIG 1 3.155 -1.073 0.576 0.00 0.00 +0.025 A ATOM 18 C LIG 1 3.300 -2.410 0.186 0.00 0.00 +0.022 A ATOM 19 C LIG 1 4.141 -2.740 -0.872 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 4.326 -4.383 -1.349 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 4.830 -1.740 -1.553 0.00 0.00 +0.022 A ATOM 22 C LIG 1 4.684 -0.406 -1.161 0.00 0.00 +0.025 A ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 10 12 ENDBRANCH 7 10 ENDBRANCH 4 7 BRANCH 1 23 ATOM 23 C LIG 1 -2.627 1.284 -1.710 0.00 0.00 +0.052 C BRANCH 23 24 ATOM 24 C LIG 1 -2.734 0.008 -0.865 0.00 0.00 +0.110 C BRANCH 24 25 ATOM 25 N LIG 1 -2.840 0.345 0.558 0.00 0.00 -0.190 NA ATOM 26 H LIG 1 -3.654 0.866 0.887 0.00 0.00 +0.148 HD BRANCH 25 28 ATOM 27 O LIG 1 -0.744 -0.854 1.329 0.00 0.00 -0.153 OA ATOM 28 S LIG 1 -2.120 -0.628 1.713 0.00 0.00 +0.058 S ATOM 29 O LIG 1 -2.479 -0.067 2.997 0.00 0.00 -0.153 OA BRANCH 28 30 ATOM 30 C LIG 1 -3.014 -2.151 1.510 0.00 0.00 +0.105 A ATOM 31 C LIG 1 -2.463 -3.188 0.749 0.00 0.00 +0.028 A ATOM 32 C LIG 1 -3.184 -4.372 0.583 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -4.441 -4.515 1.177 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -4.977 -3.482 1.950 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -4.262 -2.298 2.125 0.00 0.00 +0.028 A ENDBRANCH 28 30 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 10