REMARK Name = BDB049587 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.191 -1.403 0.482 0.00 0.00 -0.215 N ATOM 2 C LIG 1 -1.548 -2.567 -0.190 0.00 0.00 +0.073 A ATOM 3 C LIG 1 -2.480 -2.188 -1.166 0.00 0.00 +0.003 A ATOM 4 C LIG 1 -3.040 -3.163 -2.017 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -2.658 -4.496 -1.875 0.00 0.00 +0.042 A ATOM 6 C LIG 1 -1.736 -4.871 -0.908 0.00 0.00 +0.022 A ATOM 7 CL LIG 1 -3.337 -5.689 -2.914 0.00 0.00 -0.084 Cl ATOM 8 C LIG 1 -2.656 -0.785 -1.071 0.00 0.00 +0.033 A ATOM 9 C LIG 1 -1.169 -3.919 -0.052 0.00 0.00 +0.029 A ATOM 10 C LIG 1 -1.842 -0.304 -0.064 0.00 0.00 +0.044 A ENDROOT BRANCH 1 11 ATOM 11 S LIG 1 0.070 -1.301 1.650 0.00 0.00 +0.084 S ATOM 12 O LIG 1 -0.327 -0.253 2.572 0.00 0.00 -0.148 OA ATOM 13 O LIG 1 0.361 -2.640 2.119 0.00 0.00 -0.148 OA BRANCH 11 21 ATOM 14 C LIG 1 6.348 2.614 -1.164 0.00 0.00 +0.073 C ATOM 15 C LIG 1 5.189 1.778 -0.749 0.00 0.00 +0.076 A ATOM 16 S LIG 1 4.269 2.214 0.632 0.00 0.00 -0.072 S ATOM 17 C LIG 1 3.254 0.844 0.390 0.00 0.00 +0.041 A ATOM 18 C LIG 1 3.697 0.147 -0.736 0.00 0.00 +0.079 A ATOM 19 C LIG 1 3.013 -1.024 -1.124 0.00 0.00 +0.031 A ATOM 20 C LIG 1 1.907 -1.465 -0.389 0.00 0.00 +0.031 A ATOM 21 C LIG 1 1.480 -0.740 0.723 0.00 0.00 +0.112 A ATOM 22 C LIG 1 2.148 0.418 1.144 0.00 0.00 +0.046 A ATOM 23 N LIG 1 4.796 0.691 -1.375 0.00 0.00 -0.244 NA ENDBRANCH 11 21 ENDBRANCH 1 11 BRANCH 10 24 ATOM 24 C LIG 1 -1.697 1.125 0.368 0.00 0.00 +0.056 C BRANCH 24 25 ATOM 25 C LIG 1 -2.757 1.504 1.409 0.00 0.00 +0.017 C BRANCH 25 26 ATOM 26 C LIG 1 -2.533 2.899 1.992 0.00 0.00 +0.121 C BRANCH 26 27 ATOM 27 C LIG 1 -2.828 3.999 1.009 0.00 0.00 +0.305 C ATOM 28 O LIG 1 -3.294 3.889 -0.112 0.00 0.00 -0.251 OA BRANCH 27 29 ATOM 29 O LIG 1 -2.521 5.213 1.507 0.00 0.00 -0.481 OA ATOM 30 H LIG 1 -2.769 5.837 0.793 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 10 24 TORSDOF 7