REMARK Name = BDB049397 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.723 1.522 -0.527 0.00 0.00 +0.173 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.548 0.241 -0.475 0.00 0.00 +0.228 C ATOM 3 N LIG 1 -2.910 0.465 -0.521 0.00 0.00 -0.284 N ATOM 4 H LIG 1 -3.216 1.442 -0.550 0.00 0.00 +0.155 HD ATOM 5 O LIG 1 -0.997 -0.857 -0.385 0.00 0.00 -0.275 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.971 -0.478 -0.497 0.00 0.00 +0.047 A ATOM 7 C LIG 1 -5.314 -0.021 -0.516 0.00 0.00 +0.080 A ATOM 8 C LIG 1 -6.370 -0.950 -0.492 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -6.111 -2.319 -0.450 0.00 0.00 +0.001 A ATOM 10 C LIG 1 -4.797 -2.770 -0.433 0.00 0.00 +0.002 A ATOM 11 C LIG 1 -3.737 -1.859 -0.457 0.00 0.00 +0.024 A BRANCH 7 12 ATOM 12 C LIG 1 -5.611 1.444 -0.565 0.00 0.00 +0.341 C ATOM 13 O LIG 1 -4.740 2.302 -0.632 0.00 0.00 -0.245 OA BRANCH 12 14 ATOM 14 O LIG 1 -6.945 1.683 -0.522 0.00 0.00 -0.464 OA ATOM 15 C LIG 1 -7.296 3.068 -0.557 0.00 0.00 +0.280 C ENDBRANCH 12 14 ENDBRANCH 7 12 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 S LIG 1 0.099 1.791 1.067 0.00 0.00 -0.079 S BRANCH 16 23 ATOM 17 C LIG 1 5.589 -1.056 0.485 0.00 0.00 +0.123 A ATOM 18 C LIG 1 4.986 0.179 0.747 0.00 0.00 +0.075 A ATOM 19 C LIG 1 3.583 0.259 0.755 0.00 0.00 +0.093 A ATOM 20 C LIG 1 2.831 -0.884 0.504 0.00 0.00 +0.067 A ATOM 21 N LIG 1 1.531 -0.457 0.592 0.00 0.00 -0.333 N ATOM 22 H LIG 1 0.696 -1.012 0.443 0.00 0.00 +0.168 HD ATOM 23 C LIG 1 1.551 0.880 0.866 0.00 0.00 +0.168 A ATOM 24 C LIG 1 3.397 -2.128 0.233 0.00 0.00 +0.031 A ATOM 25 N LIG 1 2.770 1.346 0.979 0.00 0.00 -0.222 NA ATOM 26 C LIG 1 4.796 -2.183 0.228 0.00 0.00 +0.048 A BRANCH 17 27 ATOM 27 O LIG 1 6.936 -1.298 0.436 0.00 0.00 -0.492 OA BRANCH 27 29 ATOM 28 C LIG 1 8.205 0.600 -0.382 0.00 0.00 +0.048 C ATOM 29 C LIG 1 7.835 -0.257 0.816 0.00 0.00 +0.225 C ENDBRANCH 27 29 ENDBRANCH 17 27 ENDBRANCH 16 23 ENDBRANCH 1 16 TORSDOF 8