REMARK Name = BDB009726 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.327 -0.797 0.321 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.344 0.528 0.228 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.847 0.560 0.623 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.560 -0.720 0.186 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.869 -1.974 0.735 0.00 0.00 +0.046 C ATOM 6 C LIG 1 -1.830 -1.992 2.273 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.411 -1.983 0.237 0.00 0.00 +0.222 C ATOM 8 O LIG 1 0.097 -3.035 -0.151 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.387 1.614 1.027 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.663 2.858 0.434 0.00 0.00 +0.007 A ATOM 11 C LIG 1 1.293 3.870 1.162 0.00 0.00 +0.020 A ATOM 12 C LIG 1 1.652 3.649 2.489 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 2.429 4.895 3.383 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 1.379 2.426 3.096 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.744 1.416 2.371 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.574 1.790 0.081 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.758 1.998 -1.297 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.408 3.144 -1.758 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -3.613 3.383 -3.449 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.885 4.097 -0.862 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.710 3.903 0.507 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.060 2.759 0.974 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.775 -0.845 -0.077 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 2.562 -2.835 1.439 0.00 0.00 +0.006 C ATOM 25 C LIG 1 2.694 -1.371 1.053 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.038 -1.497 -1.464 0.00 0.00 +0.131 C BRANCH 26 27 ATOM 27 N LIG 1 3.396 -1.119 -1.981 0.00 0.00 -0.182 NA ATOM 28 C LIG 1 4.263 -2.307 -2.174 0.00 0.00 +0.131 C BRANCH 27 29 ATOM 29 S LIG 1 3.414 -0.060 -3.323 0.00 0.00 +0.034 S ATOM 30 O LIG 1 4.799 0.180 -3.671 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 2.478 -0.572 -4.300 0.00 0.00 -0.158 OA BRANCH 29 32 ATOM 32 C LIG 1 2.711 1.512 -2.735 0.00 0.00 +0.148 C ATOM 33 C LIG 1 3.333 2.747 -3.328 0.00 0.00 +0.029 C ATOM 34 C LIG 1 3.660 2.345 -1.915 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 -2.576 -3.261 0.192 0.00 0.00 +0.027 C BRANCH 35 36 ATOM 36 C LIG 1 -4.077 -3.424 0.450 0.00 0.00 +0.121 C BRANCH 36 37 ATOM 37 C LIG 1 -4.414 -3.844 1.854 0.00 0.00 +0.305 C ATOM 38 O LIG 1 -3.754 -4.558 2.589 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -5.605 -3.363 2.258 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -5.721 -3.737 3.156 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 12