REMARK Name = BDB041458 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.433 1.472 1.387 0.00 0.00 -0.181 N ATOM 2 H LIG 1 0.041 0.933 2.104 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 0.045 1.502 0.072 0.00 0.00 +0.263 C ATOM 4 O LIG 1 -0.646 1.786 -0.894 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.477 1.133 -0.096 0.00 0.00 +0.039 A ATOM 6 C LIG 1 2.400 1.191 0.955 0.00 0.00 +0.025 A ATOM 7 C LIG 1 3.739 0.805 0.761 0.00 0.00 +0.023 A ATOM 8 C LIG 1 4.159 0.346 -0.504 0.00 0.00 -0.015 A ATOM 9 C LIG 1 3.226 0.306 -1.557 0.00 0.00 +0.007 A ATOM 10 C LIG 1 1.901 0.698 -1.356 0.00 0.00 +0.013 A BRANCH 7 11 ATOM 11 C LIG 1 4.649 0.909 1.889 0.00 0.00 +0.135 A ATOM 12 O LIG 1 5.608 1.873 1.784 0.00 0.00 -0.463 OA ATOM 13 C LIG 1 6.338 1.828 2.930 0.00 0.00 +0.196 A ATOM 14 C LIG 1 5.857 0.851 3.770 0.00 0.00 +0.042 A ATOM 15 C LIG 1 4.760 0.257 3.098 0.00 0.00 +0.050 A ENDBRANCH 7 11 BRANCH 8 16 ATOM 16 C LIG 1 5.567 -0.150 -0.758 0.00 0.00 +0.179 C BRANCH 16 17 ATOM 17 N LIG 1 5.620 -1.608 -0.776 0.00 0.00 -0.267 N ATOM 18 N LIG 1 5.578 -2.310 0.378 0.00 0.00 -0.179 NA ATOM 19 C LIG 1 5.666 -3.581 -0.021 0.00 0.00 +0.134 A ATOM 20 C LIG 1 5.770 -3.700 -1.418 0.00 0.00 +0.041 A ATOM 21 C LIG 1 5.743 -2.406 -1.881 0.00 0.00 +0.108 A ENDBRANCH 16 17 ENDBRANCH 8 16 ENDBRANCH 3 5 BRANCH 1 22 ATOM 22 S LIG 1 -2.022 1.745 1.809 0.00 0.00 +0.078 S ATOM 23 O LIG 1 -2.362 3.097 1.419 0.00 0.00 -0.150 OA ATOM 24 O LIG 1 -2.149 1.334 3.193 0.00 0.00 -0.150 OA BRANCH 22 26 ATOM 25 C LIG 1 -2.671 -0.768 0.875 0.00 0.00 +0.147 A ATOM 26 C LIG 1 -2.949 0.601 0.821 0.00 0.00 +0.150 A ATOM 27 C LIG 1 -3.972 1.102 -0.001 0.00 0.00 +0.036 A ATOM 28 C LIG 1 -4.753 0.247 -0.800 0.00 0.00 -0.040 A ATOM 29 C LIG 1 -4.463 -1.123 -0.738 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -3.438 -1.623 0.081 0.00 0.00 +0.048 A BRANCH 28 31 ATOM 31 C LIG 1 -5.862 0.828 -1.696 0.00 0.00 -0.013 C ATOM 32 C LIG 1 -6.894 1.579 -0.827 0.00 0.00 +0.015 C ATOM 33 C LIG 1 -6.635 -0.240 -2.502 0.00 0.00 +0.015 C ATOM 34 C LIG 1 -5.243 1.810 -2.713 0.00 0.00 +0.015 C ENDBRANCH 28 31 BRANCH 25 36 ATOM 35 C LIG 1 -1.581 -2.569 1.988 0.00 0.00 +0.277 C ATOM 36 O LIG 1 -1.638 -1.183 1.670 0.00 0.00 -0.493 OA ENDBRANCH 25 36 ENDBRANCH 22 26 ENDBRANCH 1 22 TORSDOF 8