REMARK Name = BDB052583 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.875 -0.503 1.439 0.00 0.00 +0.191 A ATOM 2 N LIG 1 0.342 -0.777 0.952 0.00 0.00 -0.215 NA ATOM 3 C LIG 1 0.879 0.115 0.095 0.00 0.00 +0.117 A ATOM 4 C LIG 1 0.205 1.260 -0.289 0.00 0.00 +0.130 A ATOM 5 C LIG 1 -1.064 1.445 0.237 0.00 0.00 +0.139 A ATOM 6 N LIG 1 -1.600 0.575 1.111 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -2.951 -0.751 3.228 0.00 0.00 +0.093 C ATOM 8 S LIG 1 -1.561 -1.698 2.557 0.00 0.00 -0.089 S ENDBRANCH 1 8 BRANCH 4 9 ATOM 9 C LIG 1 0.810 2.251 -1.173 0.00 0.00 +0.343 C ATOM 10 O LIG 1 0.539 2.434 -2.344 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 1.730 2.975 -0.512 0.00 0.00 -0.477 OA ATOM 12 H LIG 1 2.071 3.611 -1.175 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 4 9 BRANCH 5 13 ATOM 13 N LIG 1 -1.887 2.534 -0.072 0.00 0.00 -0.323 N ATOM 14 H LIG 1 -2.657 2.504 0.600 0.00 0.00 +0.148 HD BRANCH 13 15 ATOM 15 C LIG 1 -2.486 2.462 -1.421 0.00 0.00 +0.158 C BRANCH 15 16 ATOM 16 C LIG 1 -3.888 1.874 -1.383 0.00 0.00 +0.058 A ATOM 17 N LIG 1 -4.928 2.748 -1.342 0.00 0.00 -0.258 NA ATOM 18 C LIG 1 -6.176 2.231 -1.305 0.00 0.00 +0.111 A ATOM 19 C LIG 1 -6.447 0.874 -1.282 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -5.373 -0.010 -1.299 0.00 0.00 +0.003 A ATOM 21 C LIG 1 -4.076 0.492 -1.351 0.00 0.00 +0.025 A ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 5 13 BRANCH 3 22 ATOM 22 S LIG 1 2.485 -0.315 -0.574 0.00 0.00 -0.100 S BRANCH 22 23 ATOM 23 C LIG 1 3.030 -1.570 0.633 0.00 0.00 +0.111 C BRANCH 23 24 ATOM 24 C LIG 1 4.452 -2.000 0.364 0.00 0.00 -0.037 A ATOM 25 C LIG 1 5.526 -1.347 0.987 0.00 0.00 +0.004 A ATOM 26 C LIG 1 6.841 -1.743 0.731 0.00 0.00 +0.000 A ATOM 27 C LIG 1 7.095 -2.791 -0.155 0.00 0.00 +0.000 A ATOM 28 C LIG 1 6.038 -3.440 -0.787 0.00 0.00 +0.000 A ATOM 29 C LIG 1 4.722 -3.048 -0.531 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 9