REMARK Name = BDB049588 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.293 -0.801 0.119 0.00 0.00 -0.215 N ATOM 2 C LIG 1 -1.934 -1.782 0.869 0.00 0.00 +0.073 A ATOM 3 C LIG 1 -2.528 -1.121 1.953 0.00 0.00 +0.003 A ATOM 4 C LIG 1 -3.268 -1.855 2.903 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -3.399 -3.234 2.752 0.00 0.00 +0.042 A ATOM 6 C LIG 1 -2.811 -3.888 1.678 0.00 0.00 +0.022 A ATOM 7 CL LIG 1 -4.299 -4.134 3.911 0.00 0.00 -0.084 Cl ATOM 8 C LIG 1 -2.211 0.255 1.844 0.00 0.00 +0.033 A ATOM 9 C LIG 1 -2.074 -3.177 0.724 0.00 0.00 +0.029 A ATOM 10 C LIG 1 -1.431 0.447 0.718 0.00 0.00 +0.044 A ENDROOT BRANCH 1 11 ATOM 11 S LIG 1 -0.297 -1.116 -1.249 0.00 0.00 +0.084 S ATOM 12 O LIG 1 -0.553 -0.024 -2.169 0.00 0.00 -0.148 OA ATOM 13 O LIG 1 -0.501 -2.492 -1.652 0.00 0.00 -0.148 OA BRANCH 11 20 ATOM 14 C LIG 1 6.910 1.448 -0.795 0.00 0.00 +0.073 C ATOM 15 C LIG 1 5.649 0.702 -0.533 0.00 0.00 +0.076 A ATOM 16 S LIG 1 5.576 -0.433 0.752 0.00 0.00 -0.072 S ATOM 17 C LIG 1 3.935 -0.775 0.358 0.00 0.00 +0.039 A ATOM 18 C LIG 1 3.560 0.008 -0.736 0.00 0.00 +0.080 A ATOM 19 C LIG 1 2.250 -0.103 -1.240 0.00 0.00 +0.058 A ATOM 20 C LIG 1 1.356 -0.986 -0.622 0.00 0.00 +0.113 A ATOM 21 C LIG 1 1.747 -1.772 0.462 0.00 0.00 +0.030 A ATOM 22 C LIG 1 3.045 -1.674 0.971 0.00 0.00 +0.019 A ATOM 23 N LIG 1 4.544 0.845 -1.230 0.00 0.00 -0.244 NA ENDBRANCH 11 20 ENDBRANCH 1 11 BRANCH 10 24 ATOM 24 C LIG 1 -0.833 1.746 0.260 0.00 0.00 +0.056 C BRANCH 24 25 ATOM 25 C LIG 1 -1.885 2.742 -0.241 0.00 0.00 +0.017 C BRANCH 25 26 ATOM 26 C LIG 1 -2.473 2.363 -1.599 0.00 0.00 +0.121 C BRANCH 26 27 ATOM 27 C LIG 1 -3.512 3.355 -2.062 0.00 0.00 +0.305 C ATOM 28 O LIG 1 -3.920 4.307 -1.417 0.00 0.00 -0.251 OA BRANCH 27 29 ATOM 29 O LIG 1 -3.970 3.070 -3.304 0.00 0.00 -0.481 OA ATOM 30 H LIG 1 -3.550 2.282 -3.701 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 10 24 TORSDOF 7