REMARK Name = BDB051396 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.876 -1.136 -0.349 0.00 0.00 +0.106 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.555 -1.392 -0.660 0.00 0.00 -0.294 NA BRANCH 2 3 ATOM 3 C LIG 1 -1.037 -0.876 -1.971 0.00 0.00 +0.051 C ATOM 4 C LIG 1 -0.397 0.424 -2.472 0.00 0.00 +0.024 C ATOM 5 C LIG 1 -0.966 -1.965 -3.048 0.00 0.00 +0.024 C ENDBRANCH 2 3 BRANCH 2 6 ATOM 6 C LIG 1 -1.387 -0.857 0.446 0.00 0.00 +0.120 C BRANCH 6 7 ATOM 7 C LIG 1 -2.790 -1.432 0.477 0.00 0.00 -0.030 A ATOM 8 C LIG 1 -3.905 -0.580 0.527 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -5.205 -1.099 0.569 0.00 0.00 +0.162 A ATOM 10 C LIG 1 -5.398 -2.495 0.588 0.00 0.00 +0.162 A ATOM 11 C LIG 1 -4.288 -3.344 0.547 0.00 0.00 +0.050 A ATOM 12 C LIG 1 -2.996 -2.816 0.493 0.00 0.00 +0.009 A BRANCH 10 13 ATOM 13 O LIG 1 -6.702 -2.924 0.641 0.00 0.00 -0.491 OA ATOM 14 C LIG 1 -6.932 -4.325 0.668 0.00 0.00 +0.277 C ENDBRANCH 10 13 BRANCH 9 15 ATOM 15 O LIG 1 -6.344 -0.333 0.627 0.00 0.00 -0.488 OA BRANCH 15 16 ATOM 16 C LIG 1 -6.258 1.050 0.282 0.00 0.00 +0.231 C BRANCH 16 17 ATOM 17 C LIG 1 -6.087 1.896 1.542 0.00 0.00 +0.069 C BRANCH 17 18 ATOM 18 C LIG 1 -5.990 3.379 1.220 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 -4.817 3.610 0.440 0.00 0.00 -0.383 OA ATOM 20 C LIG 1 -4.666 4.987 0.118 0.00 0.00 +0.193 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 C LIG 1 1.884 -2.006 -1.154 0.00 0.00 +0.094 C BRANCH 21 22 ATOM 22 N LIG 1 1.526 -3.435 -1.063 0.00 0.00 -0.324 NA ATOM 23 H LIG 1 1.549 -3.722 -0.084 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 0.528 -3.493 -1.296 0.00 0.00 +0.119 HD ENDBRANCH 21 22 BRANCH 21 25 ATOM 25 C LIG 1 3.372 -1.741 -0.771 0.00 0.00 +0.133 C BRANCH 25 26 ATOM 26 O LIG 1 3.700 -0.377 -1.067 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 3.599 -0.273 -2.033 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 3.727 -2.050 0.695 0.00 0.00 +0.045 C BRANCH 28 29 ATOM 29 C LIG 1 5.198 -1.840 1.121 0.00 0.00 +0.074 C ATOM 30 C LIG 1 6.238 -2.161 0.052 0.00 0.00 +0.017 C BRANCH 29 33 ATOM 31 N LIG 1 5.293 0.598 0.860 0.00 0.00 -0.315 N ATOM 32 H LIG 1 4.731 0.407 0.029 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 5.435 -0.458 1.728 0.00 0.00 +0.216 C ATOM 34 O LIG 1 5.734 -0.319 2.912 0.00 0.00 -0.276 OA BRANCH 31 35 ATOM 35 C LIG 1 5.337 1.963 1.339 0.00 0.00 +0.104 C BRANCH 35 36 ATOM 36 C LIG 1 5.454 2.948 0.180 0.00 0.00 +0.018 C BRANCH 36 38 ATOM 37 C LIG 1 6.564 4.838 1.484 0.00 0.00 +0.004 C ATOM 38 C LIG 1 5.388 4.411 0.620 0.00 0.00 -0.002 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 1 21 TORSDOF 20