REMARK Name = BDB039840 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.802 -0.410 -1.757 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -0.254 -0.754 -2.534 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 -0.215 0.079 -0.585 0.00 0.00 +0.298 C ATOM 4 O LIG 1 -0.865 0.322 0.419 0.00 0.00 -0.265 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.224 0.220 -0.685 0.00 0.00 +0.192 A ATOM 6 O LIG 1 1.919 0.484 0.468 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 3.238 0.573 0.148 0.00 0.00 +0.138 A ATOM 8 C LIG 1 3.416 0.370 -1.209 0.00 0.00 +0.021 A ATOM 9 C LIG 1 4.718 0.434 -1.718 0.00 0.00 +0.013 A ATOM 10 C LIG 1 5.776 0.692 -0.824 0.00 0.00 +0.024 A ATOM 11 C LIG 1 5.595 0.882 0.564 0.00 0.00 +0.033 A ATOM 12 C LIG 1 4.273 0.833 1.048 0.00 0.00 +0.070 A ATOM 13 C LIG 1 2.119 0.147 -1.743 0.00 0.00 +0.063 A BRANCH 11 14 ATOM 14 N LIG 1 6.683 1.155 1.409 0.00 0.00 -0.336 N ATOM 15 C LIG 1 6.462 1.252 2.851 0.00 0.00 +0.129 C ATOM 16 C LIG 1 8.011 0.694 1.005 0.00 0.00 +0.129 C ENDBRANCH 11 14 ENDBRANCH 3 5 BRANCH 1 17 ATOM 17 S LIG 1 -2.436 -0.582 -1.987 0.00 0.00 +0.078 S ATOM 18 O LIG 1 -2.549 -1.333 -3.224 0.00 0.00 -0.150 OA ATOM 19 O LIG 1 -3.044 0.723 -1.886 0.00 0.00 -0.150 OA BRANCH 17 21 ATOM 20 C LIG 1 -3.862 -1.309 0.295 0.00 0.00 +0.147 A ATOM 21 C LIG 1 -2.953 -1.675 -0.696 0.00 0.00 +0.150 A ATOM 22 C LIG 1 -2.429 -2.980 -0.714 0.00 0.00 +0.032 A ATOM 23 C LIG 1 -2.780 -3.894 0.281 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -3.652 -3.511 1.297 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -4.186 -2.222 1.307 0.00 0.00 +0.047 A BRANCH 20 26 ATOM 26 O LIG 1 -4.414 -0.066 0.389 0.00 0.00 -0.488 OA BRANCH 26 27 ATOM 27 C LIG 1 -5.709 -0.015 -0.230 0.00 0.00 +0.257 C BRANCH 27 28 ATOM 28 C LIG 1 -6.590 1.003 0.501 0.00 0.00 +0.200 C BRANCH 28 30 ATOM 29 C LIG 1 -5.936 2.940 -0.734 0.00 0.00 +0.194 C ATOM 30 O LIG 1 -6.073 2.334 0.543 0.00 0.00 -0.380 OA ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 20 26 ENDBRANCH 17 21 ENDBRANCH 1 17 TORSDOF 8