REMARK Name = BDB057949 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.819 0.208 -0.279 0.00 0.00 +0.112 A ATOM 2 C LIG 1 -0.398 -0.294 0.162 0.00 0.00 +0.037 A ATOM 3 C LIG 1 -0.142 -1.452 0.960 0.00 0.00 +0.010 A ATOM 4 C LIG 1 1.237 -1.652 0.958 0.00 0.00 +0.049 A ATOM 5 C LIG 1 1.860 -2.711 1.631 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.043 -3.579 2.357 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -0.332 -3.385 2.429 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 1.759 -4.897 3.204 0.00 0.00 -0.083 Cl ATOM 9 C LIG 1 -0.930 -2.316 1.749 0.00 0.00 +0.012 A ATOM 10 N LIG 1 1.788 -0.635 0.221 0.00 0.00 -0.350 N ATOM 11 H LIG 1 2.782 -0.513 0.056 0.00 0.00 +0.166 HD ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -1.802 0.342 -0.165 0.00 0.00 +0.061 A ATOM 13 N LIG 1 -2.902 -0.333 -0.666 0.00 0.00 -0.335 N ATOM 14 C LIG 1 -3.939 0.562 -0.904 0.00 0.00 +0.050 A ATOM 15 C LIG 1 -3.494 1.824 -0.510 0.00 0.00 +0.008 A ATOM 16 C LIG 1 -4.382 2.918 -0.609 0.00 0.00 +0.010 A ATOM 17 C LIG 1 -5.668 2.729 -1.125 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -6.080 1.468 -1.540 0.00 0.00 +0.002 A ATOM 19 C LIG 1 -5.226 0.367 -1.440 0.00 0.00 +0.026 A ATOM 20 C LIG 1 -2.141 1.685 -0.067 0.00 0.00 +0.015 A BRANCH 20 21 ATOM 21 C LIG 1 -1.298 2.727 0.505 0.00 0.00 -0.015 A ATOM 22 C LIG 1 -0.965 3.854 -0.255 0.00 0.00 +0.008 A ATOM 23 C LIG 1 -0.191 4.876 0.300 0.00 0.00 +0.001 A ATOM 24 C LIG 1 0.250 4.779 1.619 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -0.079 3.660 2.384 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -0.853 2.637 1.830 0.00 0.00 +0.008 A ENDBRANCH 20 21 BRANCH 13 27 ATOM 27 C LIG 1 -2.889 -1.695 -1.207 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 -3.541 -2.753 -0.341 0.00 0.00 -0.028 A ATOM 29 C LIG 1 -4.535 -2.481 0.614 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -5.109 -3.513 1.364 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -4.705 -4.829 1.161 0.00 0.00 +0.041 A ATOM 32 CL LIG 1 -5.408 -6.094 2.089 0.00 0.00 -0.084 Cl ATOM 33 C LIG 1 -3.734 -5.124 0.210 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -3.161 -4.094 -0.540 0.00 0.00 +0.007 A ENDBRANCH 27 28 ENDBRANCH 13 27 ENDBRANCH 2 12 BRANCH 1 36 ATOM 35 O LIG 1 0.463 1.481 -2.233 0.00 0.00 -0.269 OA ATOM 36 C LIG 1 1.108 1.279 -1.205 0.00 0.00 +0.261 C ATOM 37 N LIG 1 2.198 2.085 -0.974 0.00 0.00 -0.309 N ATOM 38 H LIG 1 2.263 2.822 -1.664 0.00 0.00 +0.149 HD BRANCH 37 39 ATOM 39 C LIG 1 2.930 2.255 0.267 0.00 0.00 +0.120 C BRANCH 39 40 ATOM 40 C LIG 1 4.390 1.751 0.217 0.00 0.00 +0.103 C BRANCH 40 41 ATOM 41 N LIG 1 4.549 0.339 -0.212 0.00 0.00 -0.297 NA ATOM 42 C LIG 1 5.771 -0.269 0.377 0.00 0.00 +0.112 C ATOM 43 C LIG 1 7.004 -0.188 -0.535 0.00 0.00 +0.175 C ATOM 44 O LIG 1 6.822 -0.872 -1.781 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 5.448 -0.960 -2.180 0.00 0.00 +0.175 C ATOM 46 C LIG 1 4.620 0.244 -1.702 0.00 0.00 +0.112 C ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 1 36 TORSDOF 8