REMARK Name = BDB028618 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.539 0.700 0.374 0.00 0.00 +0.192 A ATOM 2 C LIG 1 0.742 0.192 0.034 0.00 0.00 +0.106 A ATOM 3 C LIG 1 0.824 0.395 -1.330 0.00 0.00 +0.173 A ATOM 4 C LIG 1 1.922 0.055 -2.115 0.00 0.00 +0.055 A ATOM 5 C LIG 1 3.004 -0.543 -1.449 0.00 0.00 -0.019 A ATOM 6 C LIG 1 2.942 -0.770 -0.057 0.00 0.00 +0.052 A ATOM 7 O LIG 1 -0.326 0.970 -1.770 0.00 0.00 -0.353 OA ATOM 8 C LIG 1 1.823 -0.402 0.712 0.00 0.00 +0.135 A ATOM 9 N LIG 1 -1.188 1.153 -0.702 0.00 0.00 -0.060 NA ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -1.052 0.688 1.661 0.00 0.00 -0.196 N ATOM 11 H LIG 1 -0.496 0.291 2.415 0.00 0.00 +0.175 HD BRANCH 10 12 ATOM 12 S LIG 1 -2.481 1.413 2.127 0.00 0.00 +0.077 S ATOM 13 O LIG 1 -2.435 2.789 1.681 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -2.629 1.091 3.533 0.00 0.00 -0.150 OA BRANCH 12 16 ATOM 15 C LIG 1 -4.783 1.109 0.607 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -3.724 0.488 1.266 0.00 0.00 +0.150 A ATOM 17 C LIG 1 -3.620 -0.914 1.258 0.00 0.00 +0.036 A ATOM 18 C LIG 1 -4.561 -1.696 0.576 0.00 0.00 -0.048 A ATOM 19 C LIG 1 -4.463 -3.193 0.595 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -5.630 -1.063 -0.065 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -5.744 0.329 -0.044 0.00 0.00 +0.048 A BRANCH 15 23 ATOM 22 C LIG 1 -4.651 3.083 -0.571 0.00 0.00 +0.277 C ATOM 23 O LIG 1 -4.982 2.459 0.671 0.00 0.00 -0.493 OA ENDBRANCH 15 23 ENDBRANCH 12 16 ENDBRANCH 10 12 ENDBRANCH 1 10 BRANCH 8 24 ATOM 24 O LIG 1 1.694 -0.590 2.062 0.00 0.00 -0.494 OA ATOM 25 C LIG 1 2.885 -0.901 2.779 0.00 0.00 +0.277 C ENDBRANCH 8 24 BRANCH 5 26 ATOM 26 C LIG 1 4.237 -0.950 -2.226 0.00 0.00 +0.178 C BRANCH 26 27 ATOM 27 N LIG 1 5.399 -0.159 -1.843 0.00 0.00 -0.267 N ATOM 28 N LIG 1 6.275 -0.640 -0.934 0.00 0.00 -0.179 NA ATOM 29 C LIG 1 7.196 0.323 -0.845 0.00 0.00 +0.134 A ATOM 30 C LIG 1 6.919 1.411 -1.692 0.00 0.00 +0.041 A ATOM 31 C LIG 1 5.750 1.069 -2.330 0.00 0.00 +0.108 A ENDBRANCH 26 27 ENDBRANCH 5 26 TORSDOF 7