REMARK Name = BDB056628 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.147 -0.671 0.414 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.918 0.076 1.429 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.150 0.837 0.868 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.935 -0.080 -0.083 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.093 -0.739 -1.190 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.765 0.258 -2.321 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.741 -1.272 -0.688 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.137 -2.121 -1.350 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.315 -0.794 2.629 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.152 -0.276 3.927 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.520 -1.022 5.050 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.059 -2.294 4.889 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.512 -3.214 6.269 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.232 -2.826 3.614 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.865 -2.079 2.491 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -1.901 2.227 0.281 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.007 3.072 0.058 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -2.838 4.356 -0.463 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -4.213 5.357 -0.726 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -1.568 4.833 -0.765 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -0.462 4.018 -0.543 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -0.628 2.729 -0.025 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.281 -0.993 0.740 0.00 0.00 +0.098 C BRANCH 23 25 ATOM 24 C LIG 1 2.828 -2.775 1.766 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.458 -2.467 1.179 0.00 0.00 +0.021 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.204 -0.621 -0.438 0.00 0.00 +0.194 C BRANCH 26 27 ATOM 27 S LIG 1 3.456 0.544 0.062 0.00 0.00 -0.001 S ATOM 28 O LIG 1 4.359 -0.102 0.994 0.00 0.00 -0.169 OA ATOM 29 O LIG 1 2.800 1.790 0.418 0.00 0.00 -0.169 OA BRANCH 27 30 ATOM 30 C LIG 1 4.357 0.833 -1.442 0.00 0.00 +0.088 A ATOM 31 C LIG 1 5.494 0.071 -1.722 0.00 0.00 +0.027 A ATOM 32 C LIG 1 6.200 0.305 -2.902 0.00 0.00 +0.002 A ATOM 33 C LIG 1 5.774 1.298 -3.786 0.00 0.00 +0.000 A ATOM 34 C LIG 1 4.646 2.066 -3.493 0.00 0.00 +0.002 A ATOM 35 C LIG 1 3.934 1.839 -2.315 0.00 0.00 +0.027 A ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -2.862 -1.947 -1.784 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -4.223 -1.599 -2.316 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -4.470 -1.053 -3.377 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -5.214 -1.930 -1.466 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -6.031 -1.659 -1.936 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 10