REMARK Name = BDB054848 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.052 -0.652 -0.322 0.00 0.00 -0.232 N ATOM 2 C LIG 1 -1.326 -0.213 0.229 0.00 0.00 +0.168 C ATOM 3 C LIG 1 -2.369 -1.269 -0.164 0.00 0.00 +0.165 C ATOM 4 C LIG 1 -1.497 -2.451 -0.392 0.00 0.00 +0.231 C ATOM 5 O LIG 1 -1.866 -3.610 -0.435 0.00 0.00 -0.286 OA ATOM 6 C LIG 1 -0.064 -1.997 -0.622 0.00 0.00 +0.289 C ATOM 7 O LIG 1 0.798 -2.762 -0.999 0.00 0.00 -0.266 OA ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 3.150 1.244 -1.026 0.00 0.00 +0.120 A ATOM 9 C LIG 1 2.196 2.078 -0.462 0.00 0.00 +0.062 A ATOM 10 C LIG 1 2.339 3.526 -0.151 0.00 0.00 +0.067 C ATOM 11 N LIG 1 0.987 1.464 -0.168 0.00 0.00 -0.229 NA ATOM 12 C LIG 1 1.023 0.195 -0.501 0.00 0.00 +0.169 A ATOM 13 S LIG 1 2.493 -0.333 -1.179 0.00 0.00 -0.045 S BRANCH 8 14 ATOM 14 C LIG 1 4.496 1.584 -1.439 0.00 0.00 +0.348 C ATOM 15 O LIG 1 5.000 2.696 -1.330 0.00 0.00 -0.244 OA BRANCH 14 16 ATOM 16 O LIG 1 5.144 0.504 -1.965 0.00 0.00 -0.461 OA BRANCH 16 18 ATOM 17 C LIG 1 7.460 0.553 -1.262 0.00 0.00 +0.048 C ATOM 18 C LIG 1 6.488 0.727 -2.414 0.00 0.00 +0.229 C ENDBRANCH 16 18 ENDBRANCH 14 16 ENDBRANCH 8 14 ENDBRANCH 1 12 BRANCH 2 19 ATOM 19 C LIG 1 -1.242 -0.117 1.727 0.00 0.00 +0.127 A ATOM 20 O LIG 1 -2.366 0.354 2.344 0.00 0.00 -0.463 OA ATOM 21 C LIG 1 -2.120 0.369 3.682 0.00 0.00 +0.102 A ATOM 22 C LIG 1 -3.213 0.861 4.544 0.00 0.00 +0.086 C ATOM 23 C LIG 1 -0.849 -0.095 3.934 0.00 0.00 +0.045 A ATOM 24 C LIG 1 -0.281 -0.409 2.676 0.00 0.00 +0.047 A ENDBRANCH 2 19 BRANCH 3 25 ATOM 25 C LIG 1 -3.088 -0.890 -1.434 0.00 0.00 +0.183 C ATOM 26 O LIG 1 -2.521 -0.168 -2.256 0.00 0.00 -0.291 OA BRANCH 25 27 ATOM 27 C LIG 1 -4.429 -1.434 -1.634 0.00 0.00 +0.055 A ATOM 28 S LIG 1 -5.415 -0.776 -2.877 0.00 0.00 -0.094 S ATOM 29 C LIG 1 -6.708 -1.830 -2.510 0.00 0.00 +0.046 A ATOM 30 C LIG 1 -6.403 -2.677 -1.470 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -5.087 -2.451 -0.965 0.00 0.00 +0.019 A ENDBRANCH 25 27 ENDBRANCH 3 25 TORSDOF 7