REMARK Name = BDB050501 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.766 -2.057 1.274 0.00 0.00 +0.109 A ATOM 2 C LIG 1 -0.057 -3.116 0.890 0.00 0.00 +0.029 A ATOM 3 C LIG 1 -1.210 -2.858 0.147 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -1.551 -1.543 -0.204 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -0.724 -0.486 0.207 0.00 0.00 +0.005 A ATOM 6 C LIG 1 0.430 -0.739 0.949 0.00 0.00 +0.029 A ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 2.227 -2.368 2.232 0.00 0.00 +0.074 S ATOM 8 O LIG 1 2.259 -3.757 2.626 0.00 0.00 -0.150 OA ATOM 9 O LIG 1 2.312 -1.312 3.220 0.00 0.00 -0.150 OA BRANCH 7 10 ATOM 10 N LIG 1 3.457 -2.056 1.153 0.00 0.00 -0.197 N ATOM 11 H LIG 1 4.047 -1.306 1.498 0.00 0.00 +0.176 HD BRANCH 10 12 ATOM 12 C LIG 1 3.869 -2.743 0.006 0.00 0.00 +0.154 C ATOM 13 S LIG 1 3.262 -4.194 -0.556 0.00 0.00 -0.017 S BRANCH 12 14 ATOM 14 N LIG 1 4.926 -2.217 -0.695 0.00 0.00 -0.296 N ATOM 15 H LIG 1 5.358 -2.893 -1.317 0.00 0.00 +0.154 HD BRANCH 14 19 ATOM 16 C LIG 1 6.605 1.649 -0.977 0.00 0.00 +0.120 A ATOM 17 C LIG 1 5.318 1.501 -0.463 0.00 0.00 +0.047 A ATOM 18 C LIG 1 4.738 0.229 -0.360 0.00 0.00 +0.027 A ATOM 19 C LIG 1 5.445 -0.910 -0.751 0.00 0.00 +0.033 A ATOM 20 C LIG 1 6.721 -0.754 -1.301 0.00 0.00 +0.027 A ATOM 21 C LIG 1 7.298 0.515 -1.402 0.00 0.00 +0.047 A BRANCH 16 23 ATOM 22 C LIG 1 6.635 4.007 -0.675 0.00 0.00 +0.277 C ATOM 23 O LIG 1 7.282 2.825 -1.131 0.00 0.00 -0.495 OA ENDBRANCH 16 23 ENDBRANCH 14 19 ENDBRANCH 12 14 ENDBRANCH 10 12 ENDBRANCH 7 10 ENDBRANCH 1 7 BRANCH 4 24 ATOM 24 C LIG 1 -2.808 -1.266 -0.997 0.00 0.00 +0.052 C BRANCH 24 25 ATOM 25 C LIG 1 -4.091 -1.371 -0.165 0.00 0.00 +0.110 C BRANCH 25 26 ATOM 26 N LIG 1 -4.120 -0.319 0.863 0.00 0.00 -0.190 NA ATOM 27 H LIG 1 -3.369 -0.325 1.556 0.00 0.00 +0.148 HD BRANCH 26 28 ATOM 28 S LIG 1 -5.600 0.082 1.547 0.00 0.00 +0.058 S ATOM 29 O LIG 1 -5.306 0.783 2.777 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 -6.448 -1.088 1.513 0.00 0.00 -0.153 OA BRANCH 28 31 ATOM 31 C LIG 1 -6.218 1.277 0.388 0.00 0.00 +0.105 A ATOM 32 C LIG 1 -7.262 0.937 -0.477 0.00 0.00 +0.030 A ATOM 33 C LIG 1 -7.746 1.890 -1.376 0.00 0.00 +0.022 A ATOM 34 C LIG 1 -7.191 3.171 -1.397 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 -7.789 4.340 -2.509 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 -6.157 3.512 -0.524 0.00 0.00 +0.022 A ATOM 37 C LIG 1 -5.668 2.564 0.377 0.00 0.00 +0.030 A ENDBRANCH 28 31 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 11