REMARK Name = BDB009567 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.579 -0.216 -0.762 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.560 -0.589 0.118 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.895 -0.790 -0.678 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.967 0.076 -1.947 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -1.062 1.296 -1.852 0.00 0.00 +0.086 C ATOM 6 C LIG 1 0.380 0.863 -1.632 0.00 0.00 +0.220 C ATOM 7 O LIG 1 1.292 1.485 -2.183 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.325 -1.816 1.000 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -0.414 -1.698 2.398 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -0.231 -2.812 3.220 0.00 0.00 +0.020 A ATOM 11 C LIG 1 0.043 -4.054 2.652 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 0.270 -5.425 3.666 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 0.133 -4.193 1.269 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.056 -3.081 0.446 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -3.134 -0.597 0.195 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -3.406 0.615 0.850 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -4.551 0.753 1.639 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -4.856 2.250 2.431 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -5.443 -0.306 1.787 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -5.188 -1.515 1.141 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -4.044 -1.659 0.351 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 1.980 -0.499 -0.307 0.00 0.00 +0.093 C BRANCH 22 24 ATOM 23 C LIG 1 4.190 -1.511 -1.124 0.00 0.00 +0.006 C ATOM 24 C LIG 1 2.980 -0.654 -1.482 0.00 0.00 +0.021 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 2.479 0.482 0.789 0.00 0.00 +0.126 C BRANCH 25 26 ATOM 26 N LIG 1 2.318 1.881 0.417 0.00 0.00 -0.322 N ATOM 27 H LIG 1 2.337 2.080 -0.582 0.00 0.00 +0.148 HD BRANCH 26 28 ATOM 28 C LIG 1 2.819 2.827 1.241 0.00 0.00 +0.158 A ATOM 29 S LIG 1 2.996 4.453 0.695 0.00 0.00 -0.061 S ATOM 30 C LIG 1 3.633 4.893 2.221 0.00 0.00 +0.068 A ATOM 31 C LIG 1 3.687 3.784 3.035 0.00 0.00 +0.120 A ATOM 32 N LIG 1 3.213 2.616 2.477 0.00 0.00 -0.233 NA ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 33 ATOM 33 C LIG 1 -1.180 2.211 -3.078 0.00 0.00 +0.133 C BRANCH 33 34 ATOM 34 C LIG 1 -0.848 1.516 -4.378 0.00 0.00 +0.305 C ATOM 35 O LIG 1 -1.694 1.055 -5.128 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 0.474 1.422 -4.631 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 1.038 1.748 -3.887 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 10