REMARK Name = BDB013336 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.178 -0.600 0.511 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.479 0.662 0.081 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.869 0.868 0.754 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.685 -0.422 0.939 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.091 -1.692 0.318 0.00 0.00 +0.046 C ATOM 6 C LIG 1 -2.292 -1.755 -1.208 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.581 -1.772 0.613 0.00 0.00 +0.222 C ATOM 8 O LIG 1 -0.064 -2.865 0.843 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.348 1.939 0.286 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.619 2.776 -0.811 0.00 0.00 +0.007 A ATOM 11 C LIG 1 1.323 3.971 -0.641 0.00 0.00 +0.020 A ATOM 12 C LIG 1 1.762 4.341 0.626 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 2.636 5.808 0.834 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 1.498 3.531 1.727 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.787 2.341 1.559 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.707 1.956 0.082 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.130 1.851 -1.252 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.882 2.871 -1.838 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -4.383 2.722 -3.477 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.226 4.006 -1.110 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.815 4.123 0.215 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.062 3.106 0.807 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.673 -0.735 0.434 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 2.108 -2.135 2.613 0.00 0.00 +0.006 C ATOM 25 C LIG 1 2.350 -0.861 1.821 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.156 -1.791 -0.603 0.00 0.00 +0.131 C BRANCH 26 27 ATOM 27 N LIG 1 3.631 -1.673 -0.861 0.00 0.00 -0.182 NA ATOM 28 C LIG 1 4.337 -2.955 -0.612 0.00 0.00 +0.131 C BRANCH 27 29 ATOM 29 S LIG 1 4.080 -0.951 -2.345 0.00 0.00 +0.034 S ATOM 30 O LIG 1 5.526 -0.970 -2.420 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 3.274 -1.548 -3.388 0.00 0.00 -0.158 OA BRANCH 29 32 ATOM 32 C LIG 1 3.558 0.787 -2.244 0.00 0.00 +0.148 C ATOM 33 C LIG 1 4.534 1.789 -2.800 0.00 0.00 +0.029 C ATOM 34 C LIG 1 4.396 1.621 -1.310 0.00 0.00 +0.029 C ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -2.775 -2.946 0.957 0.00 0.00 +0.027 C BRANCH 35 36 ATOM 36 C LIG 1 -4.296 -3.017 0.820 0.00 0.00 +0.121 C BRANCH 36 37 ATOM 37 C LIG 1 -4.820 -4.298 1.406 0.00 0.00 +0.305 C ATOM 38 O LIG 1 -5.195 -5.276 0.782 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -4.839 -4.286 2.751 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -5.180 -5.173 2.992 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 12