REMARK Name = BDB043460 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.940 0.201 -1.099 0.00 0.00 -0.285 N ATOM 2 C LIG 1 1.553 -0.446 0.097 0.00 0.00 +0.140 C ATOM 3 C LIG 1 3.020 -0.931 -0.132 0.00 0.00 +0.174 C ATOM 4 O LIG 1 3.123 -1.664 -1.359 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 2.705 -0.906 -2.490 0.00 0.00 +0.215 C ATOM 6 C LIG 1 1.312 -0.265 -2.363 0.00 0.00 +0.246 C ATOM 7 O LIG 1 0.613 -0.121 -3.364 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 1.497 0.451 1.333 0.00 0.00 -0.024 A ATOM 9 C LIG 1 0.874 -0.011 2.506 0.00 0.00 +0.007 A ATOM 10 C LIG 1 0.819 0.794 3.644 0.00 0.00 +0.020 A ATOM 11 C LIG 1 1.385 2.067 3.621 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 1.308 3.061 5.021 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 2.010 2.539 2.470 0.00 0.00 +0.020 A ATOM 14 C LIG 1 2.068 1.735 1.330 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 3.505 -1.854 0.978 0.00 0.00 -0.015 A ATOM 16 C LIG 1 4.339 -1.357 1.993 0.00 0.00 +0.026 A ATOM 17 C LIG 1 4.752 -2.187 3.036 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 5.760 -1.555 4.278 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 4.350 -3.519 3.082 0.00 0.00 +0.020 A ATOM 20 C LIG 1 3.527 -4.027 2.078 0.00 0.00 +0.002 A ATOM 21 C LIG 1 3.106 -3.200 1.035 0.00 0.00 +0.006 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 -0.419 0.801 -0.942 0.00 0.00 +0.096 C BRANCH 22 24 ATOM 23 C LIG 1 -0.258 2.652 -2.793 0.00 0.00 +0.006 C ATOM 24 C LIG 1 -0.479 2.297 -1.332 0.00 0.00 +0.021 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 -1.571 -0.051 -1.544 0.00 0.00 +0.153 C BRANCH 25 26 ATOM 26 N LIG 1 -2.844 0.175 -0.773 0.00 0.00 -0.205 N BRANCH 26 27 ATOM 27 C LIG 1 -2.923 -0.495 0.501 0.00 0.00 +0.051 A ATOM 28 C LIG 1 -2.987 0.302 1.647 0.00 0.00 +0.025 A ATOM 29 C LIG 1 -3.055 -0.291 2.909 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -3.061 -1.681 3.025 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -2.999 -2.478 1.882 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -2.929 -1.886 0.620 0.00 0.00 +0.025 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 S LIG 1 -4.253 0.037 -1.741 0.00 0.00 +0.048 S ATOM 34 O LIG 1 -4.429 -1.358 -2.090 0.00 0.00 -0.155 OA ATOM 35 O LIG 1 -4.158 1.048 -2.776 0.00 0.00 -0.155 OA BRANCH 33 36 ATOM 36 C LIG 1 -5.668 0.464 -0.675 0.00 0.00 +0.152 C ATOM 37 C LIG 1 -6.749 1.272 -1.339 0.00 0.00 +0.030 C ATOM 38 C LIG 1 -5.799 1.934 -0.376 0.00 0.00 +0.030 C ENDBRANCH 33 36 ENDBRANCH 26 33 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 39 ATOM 39 C LIG 1 3.724 0.174 -2.839 0.00 0.00 +0.161 C BRANCH 39 40 ATOM 40 C LIG 1 3.616 0.529 -4.291 0.00 0.00 +0.308 C ATOM 41 O LIG 1 3.698 -0.242 -5.232 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 3.426 1.848 -4.489 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 3.339 1.929 -5.464 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 12