REMARK Name = BDB006470 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.878 1.693 -0.330 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -1.814 0.291 -0.344 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -0.687 -0.355 -0.900 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.323 -1.728 -1.063 0.00 0.00 -0.022 A ATOM 5 C LIG 1 0.916 -1.755 -1.688 0.00 0.00 +0.020 A ATOM 6 N LIG 1 1.318 -0.448 -1.886 0.00 0.00 -0.339 N ATOM 7 C LIG 1 1.745 -2.930 -2.086 0.00 0.00 +0.064 C ATOM 8 C LIG 1 -1.120 -2.914 -0.643 0.00 0.00 +0.046 C ATOM 9 C LIG 1 0.349 0.425 -1.417 0.00 0.00 +0.050 A ATOM 10 C LIG 1 0.305 1.830 -1.389 0.00 0.00 +0.027 A ATOM 11 C LIG 1 -0.819 2.448 -0.835 0.00 0.00 +0.015 A ENDROOT BRANCH 1 14 ATOM 12 N LIG 1 -4.263 1.769 0.145 0.00 0.00 -0.305 N ATOM 13 H LIG 1 -4.340 0.947 -0.437 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 -3.049 2.413 0.241 0.00 0.00 +0.245 C ATOM 15 O LIG 1 -2.912 3.527 0.733 0.00 0.00 -0.270 OA BRANCH 12 16 ATOM 16 C LIG 1 -5.495 2.389 0.602 0.00 0.00 +0.100 C ATOM 17 C LIG 1 -5.987 3.442 -0.396 0.00 0.00 +0.033 C BRANCH 16 22 ATOM 18 C LIG 1 -8.336 -0.787 1.507 0.00 0.00 +0.138 A ATOM 19 C LIG 1 -7.504 -0.247 2.499 0.00 0.00 +0.083 A ATOM 20 CL LIG 1 -7.552 -0.824 4.129 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 -6.601 0.779 2.196 0.00 0.00 +0.029 A ATOM 22 C LIG 1 -6.512 1.299 0.895 0.00 0.00 -0.026 A ATOM 23 C LIG 1 -7.332 0.742 -0.096 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -8.237 -0.284 0.207 0.00 0.00 +0.047 A BRANCH 18 26 ATOM 25 C LIG 1 -10.080 -2.308 0.914 0.00 0.00 +0.277 C ATOM 26 O LIG 1 -9.189 -1.788 1.891 0.00 0.00 -0.494 OA ENDBRANCH 18 26 ENDBRANCH 16 22 ENDBRANCH 12 16 ENDBRANCH 1 14 BRANCH 6 27 ATOM 27 C LIG 1 2.561 -0.034 -2.541 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 3.776 -0.185 -1.657 0.00 0.00 -0.028 A ATOM 29 C LIG 1 3.821 0.369 -0.370 0.00 0.00 +0.006 A ATOM 30 C LIG 1 4.970 0.252 0.418 0.00 0.00 +0.009 A ATOM 31 C LIG 1 6.107 -0.410 -0.065 0.00 0.00 -0.017 A ATOM 32 C LIG 1 6.064 -0.958 -1.354 0.00 0.00 +0.009 A ATOM 33 C LIG 1 4.916 -0.841 -2.143 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 7.308 -0.543 0.770 0.00 0.00 -0.004 A ATOM 35 C LIG 1 8.251 0.490 0.945 0.00 0.00 +0.067 A ATOM 36 C LIG 1 9.355 0.304 1.796 0.00 0.00 +0.015 A ATOM 37 C LIG 1 9.533 -0.902 2.473 0.00 0.00 +0.001 A ATOM 38 C LIG 1 8.613 -1.931 2.304 0.00 0.00 +0.001 A ATOM 39 C LIG 1 7.513 -1.753 1.463 0.00 0.00 +0.009 A BRANCH 35 40 ATOM 40 C LIG 1 8.130 1.778 0.216 0.00 0.00 +0.337 C ATOM 41 O LIG 1 7.716 1.958 -0.912 0.00 0.00 -0.245 OA BRANCH 40 42 ATOM 42 O LIG 1 8.549 2.811 0.973 0.00 0.00 -0.477 OA ATOM 43 H LIG 1 8.398 3.591 0.399 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 35 40 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 6 27 TORSDOF 9