REMARK Name = BDB009723 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.159 -0.549 -1.051 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.287 0.007 -0.257 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.153 -1.092 0.451 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.305 -2.422 -0.311 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.577 -2.514 -1.658 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.398 -1.835 -2.768 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.205 -1.847 -1.543 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.805 -2.425 -1.956 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.840 1.011 0.816 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.010 0.628 1.887 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.337 1.543 2.886 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.137 2.850 2.822 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.305 3.980 4.039 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.968 3.246 1.778 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.327 2.329 0.788 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.506 -0.552 0.914 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.753 -0.378 2.287 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.973 0.135 2.729 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.250 0.343 4.414 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.965 0.481 1.817 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.735 0.313 0.453 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.515 -0.198 0.004 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.943 0.306 -1.595 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 -0.398 1.411 -3.479 0.00 0.00 +0.006 C ATOM 25 C LIG 1 0.491 1.625 -2.261 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.093 0.532 -0.586 0.00 0.00 +0.128 C BRANCH 26 27 ATOM 27 N LIG 1 3.348 0.809 -1.296 0.00 0.00 -0.188 NA ATOM 28 H LIG 1 3.747 0.102 -1.912 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 S LIG 1 4.416 1.956 -0.723 0.00 0.00 +0.058 S ATOM 30 O LIG 1 5.565 1.924 -1.599 0.00 0.00 -0.153 OA ATOM 31 O LIG 1 3.677 3.172 -0.469 0.00 0.00 -0.153 OA BRANCH 29 32 ATOM 32 C LIG 1 4.906 1.267 0.840 0.00 0.00 +0.106 A ATOM 33 C LIG 1 4.284 1.695 2.017 0.00 0.00 +0.047 A ATOM 34 C LIG 1 4.686 1.149 3.240 0.00 0.00 +0.054 A ATOM 35 C LIG 1 5.713 0.196 3.277 0.00 0.00 +0.019 A ATOM 36 C LIG 1 6.341 -0.211 2.098 0.00 0.00 +0.003 A ATOM 37 C LIG 1 5.940 0.326 0.875 0.00 0.00 +0.028 A BRANCH 34 38 ATOM 38 C LIG 1 4.039 1.546 4.456 0.00 0.00 +0.099 C ATOM 39 N LIG 1 3.495 1.838 5.438 0.00 0.00 -0.191 NA ENDBRANCH 34 38 ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 40 ATOM 40 C LIG 1 -1.385 -4.020 -1.990 0.00 0.00 +0.136 C BRANCH 40 41 ATOM 41 C LIG 1 -1.062 -4.330 -3.436 0.00 0.00 +0.306 C ATOM 42 O LIG 1 -1.876 -4.808 -4.213 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 0.200 -4.035 -3.805 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 0.723 -3.581 -3.099 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 5 40 TORSDOF 12