REMARK Name = BDB026762 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.569 -1.085 0.256 0.00 0.00 -0.276 N ATOM 2 C LIG 1 -1.449 0.159 -0.528 0.00 0.00 +0.140 C ATOM 3 C LIG 1 0.060 0.520 -0.732 0.00 0.00 +0.174 C ATOM 4 O LIG 1 0.760 -0.520 -1.427 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 0.547 -1.808 -0.854 0.00 0.00 +0.209 C ATOM 6 C LIG 1 -0.536 -2.018 0.240 0.00 0.00 +0.246 C ATOM 7 O LIG 1 -0.504 -2.981 1.004 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -2.338 0.120 -1.772 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -3.652 0.635 -1.694 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -4.514 0.597 -2.796 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -4.072 0.053 -3.999 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -5.127 0.010 -5.357 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -2.778 -0.456 -4.105 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.921 -0.429 -2.998 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 0.301 1.867 -1.397 0.00 0.00 -0.017 A ATOM 16 C LIG 1 -0.031 3.050 -0.714 0.00 0.00 +0.007 A ATOM 17 C LIG 1 0.186 4.299 -1.305 0.00 0.00 +0.020 A ATOM 18 C LIG 1 0.749 4.378 -2.579 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 1.000 5.916 -3.306 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 1.087 3.219 -3.270 0.00 0.00 +0.020 A ATOM 21 C LIG 1 0.863 1.970 -2.684 0.00 0.00 +0.007 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 -2.666 -1.208 1.242 0.00 0.00 +0.185 C BRANCH 22 23 ATOM 23 C LIG 1 -3.362 -2.582 1.216 0.00 0.00 +0.325 C ATOM 24 O LIG 1 -3.436 -3.345 0.261 0.00 0.00 -0.249 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.050 -2.866 2.346 0.00 0.00 -0.479 OA ATOM 26 H LIG 1 -4.421 -3.756 2.163 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 BRANCH 22 27 ATOM 27 C LIG 1 -2.342 -0.603 2.627 0.00 0.00 +0.034 C BRANCH 27 29 ATOM 28 C LIG 1 -1.425 -2.534 4.050 0.00 0.00 +0.004 C ATOM 29 C LIG 1 -1.171 -1.167 3.435 0.00 0.00 -0.001 C ENDBRANCH 27 29 ENDBRANCH 22 27 ENDBRANCH 1 22 BRANCH 5 30 ATOM 30 C LIG 1 1.903 -2.413 -0.443 0.00 0.00 +0.076 C BRANCH 30 31 ATOM 31 C LIG 1 2.657 -1.590 0.580 0.00 0.00 -0.043 A ATOM 32 C LIG 1 3.486 -0.538 0.164 0.00 0.00 +0.030 A ATOM 33 C LIG 1 4.170 0.230 1.112 0.00 0.00 +0.088 A ATOM 34 C LIG 1 4.058 -0.049 2.474 0.00 0.00 +0.027 A ATOM 35 C LIG 1 3.236 -1.096 2.890 0.00 0.00 +0.002 A ATOM 36 C LIG 1 2.538 -1.860 1.948 0.00 0.00 +0.004 A BRANCH 33 37 ATOM 37 S LIG 1 5.216 1.551 0.552 0.00 0.00 -0.006 S ATOM 38 O LIG 1 5.930 2.070 1.704 0.00 0.00 -0.170 OA ATOM 39 O LIG 1 5.933 1.069 -0.616 0.00 0.00 -0.170 OA ATOM 40 C LIG 1 4.062 2.794 0.028 0.00 0.00 +0.200 C ENDBRANCH 33 37 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 10