REMARK Name = BDB009864 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.437 -0.719 -0.782 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.525 -0.054 0.137 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.020 -0.487 0.002 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.279 -1.235 -1.304 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.307 -2.414 -1.478 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.636 -3.057 -2.848 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.121 -1.867 -1.524 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.972 -2.450 -2.202 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.118 -0.191 1.610 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.429 0.842 2.513 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.111 0.733 3.868 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.522 -0.413 4.339 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.928 -0.545 6.005 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.834 -1.452 3.466 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.511 -1.344 2.111 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.003 0.669 0.175 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.869 0.686 1.282 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.765 1.741 1.465 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.809 1.744 2.833 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.816 2.791 0.554 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.965 2.787 -0.549 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.066 1.734 -0.738 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.747 -0.053 -1.140 0.00 0.00 +0.100 C BRANCH 23 24 ATOM 24 C LIG 1 1.702 0.603 -2.561 0.00 0.00 +0.005 C ATOM 25 C LIG 1 0.830 1.847 -2.702 0.00 0.00 +0.009 C ATOM 26 C LIG 1 3.100 0.853 -3.136 0.00 0.00 +0.009 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.576 0.615 -0.026 0.00 0.00 +0.188 C BRANCH 27 28 ATOM 28 S LIG 1 2.406 2.355 0.299 0.00 0.00 -0.030 S ATOM 29 O LIG 1 3.273 3.082 -0.608 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 1.003 2.704 0.393 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 4.553 2.180 2.031 0.00 0.00 +0.028 C ATOM 32 C LIG 1 3.086 2.547 1.940 0.00 0.00 +0.162 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 33 ATOM 33 C LIG 1 -1.454 -3.469 -0.365 0.00 0.00 +0.136 C BRANCH 33 34 ATOM 34 C LIG 1 -0.525 -4.645 -0.522 0.00 0.00 +0.306 C ATOM 35 O LIG 1 -0.750 -5.662 -1.153 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 0.641 -4.475 0.129 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 1.169 -5.258 -0.137 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 10