REMARK Name = BDB043960 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.610 -1.124 1.000 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.773 -0.516 0.565 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.765 -0.844 1.460 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -0.807 -0.349 2.344 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.657 -0.633 -0.653 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.083 -0.054 1.230 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 -4.984 1.395 0.645 0.00 0.00 +0.401 C ATOM 8 N LIG 1 -3.889 0.682 0.275 0.00 0.00 -0.269 N ATOM 9 H LIG 1 -3.781 0.482 -0.713 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 -5.319 1.589 1.804 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 -5.631 1.819 -0.462 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 -6.699 3.872 0.398 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -6.881 2.546 -0.351 0.00 0.00 +0.107 C ATOM 14 C LIG 1 -7.969 1.673 0.285 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -7.284 2.853 -1.802 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 -3.820 -1.244 1.881 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -4.700 -2.072 0.966 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -6.086 -2.117 1.196 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -6.922 -2.882 0.381 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.384 -3.614 -0.675 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -5.014 -3.571 -0.923 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.177 -2.804 -0.108 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 1.258 0.196 0.505 0.00 0.00 +0.234 C ATOM 24 N LIG 1 2.506 0.081 -0.076 0.00 0.00 -0.308 N ATOM 25 H LIG 1 3.048 -0.721 0.216 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 0.759 1.299 0.743 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 3.293 1.270 -0.426 0.00 0.00 +0.102 C BRANCH 27 28 ATOM 28 C LIG 1 4.216 1.002 -1.640 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 5.086 -0.275 -1.730 0.00 0.00 -0.009 C ATOM 30 C LIG 1 4.329 -1.489 -2.287 0.00 0.00 +0.003 C ATOM 31 C LIG 1 5.288 -2.619 -2.681 0.00 0.00 +0.000 C ATOM 32 C LIG 1 6.586 -2.633 -1.869 0.00 0.00 +0.000 C ATOM 33 C LIG 1 6.378 -2.095 -0.461 0.00 0.00 +0.000 C ATOM 34 C LIG 1 5.854 -0.653 -0.453 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 4.016 1.917 0.810 0.00 0.00 +0.142 C BRANCH 35 36 ATOM 36 O LIG 1 3.436 1.390 2.025 0.00 0.00 -0.390 OA ATOM 37 H LIG 1 2.509 1.707 2.028 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 3.917 3.469 0.883 0.00 0.00 +0.069 C BRANCH 38 39 ATOM 39 C LIG 1 4.634 3.977 2.155 0.00 0.00 +0.190 C BRANCH 39 40 ATOM 40 N LIG 1 4.346 5.411 2.338 0.00 0.00 -0.110 NA ATOM 41 N LIG 1 4.944 5.955 3.285 0.00 0.00 -0.167 NA ATOM 42 N LIG 1 5.485 6.460 4.153 0.00 0.00 +0.068 NA ENDBRANCH 39 40 ENDBRANCH 38 39 BRANCH 38 43 ATOM 43 C LIG 1 4.472 4.181 -0.356 0.00 0.00 +0.163 C BRANCH 43 44 ATOM 44 O LIG 1 5.833 3.830 -0.564 0.00 0.00 -0.395 OA ATOM 45 H LIG 1 6.178 4.431 -1.249 0.00 0.00 +0.209 HD ENDBRANCH 43 44 ENDBRANCH 38 43 ENDBRANCH 35 38 ENDBRANCH 27 35 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 46 ATOM 46 C LIG 1 0.728 -2.321 0.037 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 0.551 -3.626 0.746 0.00 0.00 +0.038 A ATOM 48 N LIG 1 -0.660 -4.090 1.196 0.00 0.00 -0.348 N ATOM 49 H LIG 1 -1.556 -3.630 1.103 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 -0.440 -5.287 1.814 0.00 0.00 +0.196 A ATOM 51 N LIG 1 0.830 -5.622 1.775 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 1.454 -4.604 1.106 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 20