REMARK Name = BDB045083 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.319 -0.175 -1.568 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -3.192 -0.240 -0.783 0.00 0.00 +0.067 A ATOM 3 N LIG 1 -3.069 -0.058 0.547 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -3.890 0.137 1.122 0.00 0.00 +0.152 HD ATOM 5 C LIG 1 -1.870 -0.290 1.216 0.00 0.00 +0.016 C ATOM 6 C LIG 1 -1.923 -0.208 2.724 0.00 0.00 +0.051 C ATOM 7 C LIG 1 -0.793 -0.979 3.395 0.00 0.00 +0.014 C ATOM 8 C LIG 1 0.546 -0.634 2.770 0.00 0.00 +0.080 C ATOM 9 C LIG 1 0.522 -0.890 1.281 0.00 0.00 +0.162 C ATOM 10 O LIG 1 1.530 -1.283 0.694 0.00 0.00 -0.292 OA ATOM 11 C LIG 1 -0.739 -0.605 0.537 0.00 0.00 +0.027 C ATOM 12 C LIG 1 -0.681 -0.691 -0.992 0.00 0.00 +0.123 C ATOM 13 C LIG 1 -2.071 -0.565 -1.579 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -2.541 -0.714 -2.868 0.00 0.00 +0.089 A ATOM 15 N LIG 1 -3.893 -0.468 -2.851 0.00 0.00 -0.354 N ATOM 16 H LIG 1 -4.506 -0.499 -3.655 0.00 0.00 +0.166 HD ENDROOT BRANCH 12 17 ATOM 17 C LIG 1 0.237 0.336 -1.599 0.00 0.00 +0.118 A ATOM 18 O LIG 1 1.470 -0.107 -1.975 0.00 0.00 -0.452 OA ATOM 19 C LIG 1 2.181 0.968 -2.423 0.00 0.00 +0.169 A ATOM 20 C LIG 1 1.383 2.093 -2.382 0.00 0.00 +0.057 A ATOM 21 C LIG 1 0.136 1.692 -1.842 0.00 0.00 +0.047 A BRANCH 19 22 ATOM 22 S LIG 1 3.838 0.821 -2.928 0.00 0.00 -0.014 S BRANCH 22 23 ATOM 23 C LIG 1 4.564 0.598 -1.370 0.00 0.00 +0.175 A ATOM 24 N LIG 1 4.009 -0.183 -0.392 0.00 0.00 -0.333 N ATOM 25 H LIG 1 3.117 -0.666 -0.439 0.00 0.00 +0.168 HD ATOM 26 C LIG 1 4.857 -0.163 0.688 0.00 0.00 +0.067 A ATOM 27 C LIG 1 5.912 0.647 0.281 0.00 0.00 +0.090 A ATOM 28 C LIG 1 6.974 0.881 1.167 0.00 0.00 +0.030 A ATOM 29 C LIG 1 6.934 0.287 2.436 0.00 0.00 +0.002 A ATOM 30 C LIG 1 5.861 -0.523 2.815 0.00 0.00 +0.002 A ATOM 31 C LIG 1 4.792 -0.768 1.945 0.00 0.00 +0.028 A ATOM 32 N LIG 1 5.718 1.105 -0.999 0.00 0.00 -0.222 NA ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 12 17 BRANCH 1 33 ATOM 33 C LIG 1 -5.676 0.119 -1.191 0.00 0.00 +0.357 C ATOM 34 O LIG 1 -6.061 0.365 -0.054 0.00 0.00 -0.243 OA BRANCH 33 36 ATOM 35 C LIG 1 -7.848 0.361 -2.023 0.00 0.00 +0.280 C ATOM 36 O LIG 1 -6.475 0.082 -2.296 0.00 0.00 -0.463 OA ENDBRANCH 33 36 ENDBRANCH 1 33 TORSDOF 5