REMARK Name = BDB037127 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.552 0.737 1.950 0.00 0.00 +0.263 C ATOM 2 N LIG 1 0.581 -0.457 2.682 0.00 0.00 -0.181 N ATOM 3 H LIG 1 -0.054 -1.220 2.470 0.00 0.00 +0.177 HD ATOM 4 O LIG 1 1.487 1.521 1.900 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -1.740 2.115 -0.715 0.00 0.00 +0.126 A ATOM 6 C LIG 1 -2.969 1.514 -0.390 0.00 0.00 +0.016 A ATOM 7 C LIG 1 -3.047 0.663 0.730 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -1.921 0.403 1.512 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -0.698 0.996 1.184 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -0.616 1.856 0.075 0.00 0.00 +0.059 A BRANCH 5 12 ATOM 11 C LIG 1 -0.532 3.598 -2.146 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -1.739 2.920 -1.822 0.00 0.00 -0.495 OA ENDBRANCH 5 12 BRANCH 6 13 ATOM 13 C LIG 1 -4.208 1.752 -1.225 0.00 0.00 +0.182 C BRANCH 13 14 ATOM 14 N LIG 1 -4.576 0.562 -1.983 0.00 0.00 -0.267 N ATOM 15 N LIG 1 -5.731 -0.086 -1.708 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 -5.756 -1.078 -2.601 0.00 0.00 +0.134 A ATOM 17 C LIG 1 -4.619 -1.081 -3.434 0.00 0.00 +0.041 A ATOM 18 C LIG 1 -3.885 0.006 -3.027 0.00 0.00 +0.108 A ENDBRANCH 13 14 ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 19 ATOM 19 S LIG 1 1.931 -1.007 3.493 0.00 0.00 +0.078 S ATOM 20 O LIG 1 2.273 -0.040 4.516 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 1.665 -2.384 3.854 0.00 0.00 -0.150 OA BRANCH 19 22 ATOM 22 C LIG 1 3.199 -1.010 2.256 0.00 0.00 +0.153 A ATOM 23 C LIG 1 3.063 -1.806 1.113 0.00 0.00 +0.147 A ATOM 24 C LIG 1 4.065 -1.774 0.138 0.00 0.00 +0.051 A ATOM 25 C LIG 1 5.198 -0.980 0.325 0.00 0.00 +0.049 A ATOM 26 C LIG 1 5.324 -0.208 1.474 0.00 0.00 +0.119 A ATOM 27 C LIG 1 4.336 -0.213 2.447 0.00 0.00 +0.078 A BRANCH 23 28 ATOM 28 O LIG 1 1.916 -2.535 0.935 0.00 0.00 -0.493 OA ATOM 29 C LIG 1 2.163 -3.890 0.561 0.00 0.00 +0.277 C ENDBRANCH 23 28 BRANCH 26 30 ATOM 30 O LIG 1 6.442 0.560 1.602 0.00 0.00 -0.507 OA ATOM 31 H LIG 1 6.366 1.091 2.415 0.00 0.00 +0.292 HD ENDBRANCH 26 30 ENDBRANCH 19 22 ENDBRANCH 2 19 TORSDOF 8