REMARK Name = BDB037346 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.093 1.223 -2.030 0.00 0.00 +0.084 A ATOM 2 C LIG 1 0.177 0.365 -1.380 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -0.833 0.631 -0.325 0.00 0.00 +0.083 C ATOM 4 C LIG 1 -2.075 -0.232 -0.610 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -1.770 -1.675 -1.093 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -0.632 -1.906 -1.892 0.00 0.00 -0.254 N ATOM 7 O LIG 1 -2.590 -2.568 -0.841 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 0.288 -0.852 -2.023 0.00 0.00 +0.135 A ATOM 9 N LIG 1 1.456 -0.745 -2.782 0.00 0.00 -0.218 N ATOM 10 N LIG 1 1.780 0.567 -2.976 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -0.098 0.411 0.996 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.138 -0.863 1.546 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.820 -1.004 2.757 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.273 0.123 3.428 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.928 -0.018 4.587 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.054 1.392 2.913 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.373 1.536 1.703 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 2.376 -1.732 -3.220 0.00 0.00 +0.067 A ATOM 19 C LIG 1 3.144 -1.496 -4.369 0.00 0.00 +0.028 A ATOM 20 C LIG 1 4.071 -2.449 -4.795 0.00 0.00 +0.002 A ATOM 21 C LIG 1 4.255 -3.621 -4.060 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.526 -3.836 -2.891 0.00 0.00 +0.002 A ATOM 23 C LIG 1 2.594 -2.888 -2.463 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 -3.025 -0.302 0.504 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -3.409 -1.222 0.698 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.726 0.804 0.915 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -3.571 1.919 0.438 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.736 0.564 1.975 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -4.480 -0.329 3.025 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -5.442 -0.534 4.027 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -6.664 0.152 3.948 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -6.912 1.052 2.909 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.943 1.268 1.930 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -5.181 -1.472 5.179 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -3.902 -1.934 5.222 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -5.411 -0.891 6.388 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -5.973 -2.577 5.140 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 38 ATOM 38 C LIG 1 -0.641 -3.129 -2.697 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -0.455 -4.408 -1.893 0.00 0.00 +0.025 C ENDBRANCH 6 38 BRANCH 1 40 ATOM 40 C LIG 1 1.362 2.674 -1.776 0.00 0.00 +0.163 C BRANCH 40 41 ATOM 41 N LIG 1 2.660 2.747 -1.074 0.00 0.00 -0.184 NA ATOM 42 H LIG 1 3.382 2.309 -1.650 0.00 0.00 +0.148 HD BRANCH 41 43 ATOM 43 S LIG 1 3.103 4.312 -0.638 0.00 0.00 +0.054 S ATOM 44 O LIG 1 2.013 4.839 0.155 0.00 0.00 -0.153 OA ATOM 45 O LIG 1 3.489 4.960 -1.875 0.00 0.00 -0.153 OA BRANCH 43 47 ATOM 46 C LIG 1 5.678 3.760 -0.207 0.00 0.00 +0.033 C ATOM 47 C LIG 1 4.513 4.088 0.375 0.00 0.00 +0.073 C ATOM 48 C LIG 1 4.332 4.261 1.847 0.00 0.00 +0.065 C ENDBRANCH 43 47 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 10