REMARK Name = BDB044430 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.021 1.338 1.372 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.328 1.222 2.319 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.528 0.554 0.377 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.228 0.671 -0.810 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.521 -0.512 0.874 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -2.294 -0.947 -0.291 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -1.736 -1.224 -1.093 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.544 -0.425 -0.541 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -4.117 0.332 0.240 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.179 -0.932 -1.850 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -5.614 -1.043 -1.642 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -6.141 -0.182 -1.553 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -6.074 -2.024 -0.809 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -5.396 -2.959 -0.405 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -7.353 -1.752 -0.469 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -8.050 -2.571 0.504 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -8.220 -4.009 0.006 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -7.353 -2.513 1.870 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -9.438 -1.927 0.637 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -3.780 -0.074 -3.058 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -4.279 1.351 -3.038 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -5.496 1.685 -3.649 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -5.963 3.000 -3.625 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.221 3.992 -2.988 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.009 3.672 -2.380 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.538 2.358 -2.406 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -0.766 -1.686 1.510 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -1.648 -2.673 2.211 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -2.869 -3.110 1.747 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -3.344 -2.823 0.898 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -3.347 -4.026 2.640 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -2.523 -4.196 3.647 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -1.467 -3.361 3.394 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 1.026 2.361 1.094 0.00 0.00 +0.096 C BRANCH 34 35 ATOM 35 C LIG 1 1.954 2.627 2.321 0.00 0.00 +0.151 C BRANCH 35 36 ATOM 36 N LIG 1 3.054 3.581 2.006 0.00 0.00 -0.321 NA ATOM 37 H LIG 1 2.663 4.495 1.773 0.00 0.00 +0.119 HD ATOM 38 H LIG 1 3.608 3.732 2.855 0.00 0.00 +0.119 HD ENDBRANCH 35 36 BRANCH 35 39 ATOM 39 C LIG 1 2.458 1.298 2.962 0.00 0.00 +0.339 C ATOM 40 F LIG 1 1.409 0.746 3.656 0.00 0.00 -0.193 F ATOM 41 F LIG 1 3.379 1.627 3.927 0.00 0.00 -0.193 F BRANCH 39 44 ATOM 42 N LIG 1 4.233 0.700 1.353 0.00 0.00 -0.299 N ATOM 43 H LIG 1 4.645 1.602 1.593 0.00 0.00 +0.150 HD ATOM 44 C LIG 1 3.047 0.309 1.936 0.00 0.00 +0.285 C ATOM 45 O LIG 1 2.493 -0.749 1.636 0.00 0.00 -0.269 OA BRANCH 42 46 ATOM 46 C LIG 1 4.907 -0.089 0.324 0.00 0.00 +0.162 C BRANCH 46 47 ATOM 47 C LIG 1 6.420 0.165 0.475 0.00 0.00 +0.234 C ATOM 48 N LIG 1 7.221 -0.876 0.085 0.00 0.00 -0.308 N ATOM 49 H LIG 1 6.845 -1.660 -0.436 0.00 0.00 +0.149 HD ATOM 50 O LIG 1 6.868 1.223 0.916 0.00 0.00 -0.274 OA BRANCH 48 51 ATOM 51 C LIG 1 8.665 -0.790 0.125 0.00 0.00 +0.159 C BRANCH 51 52 ATOM 52 C LIG 1 9.280 -2.147 -0.120 0.00 0.00 +0.058 A ATOM 53 N LIG 1 8.811 -2.847 -1.192 0.00 0.00 -0.258 NA ATOM 54 C LIG 1 9.347 -4.067 -1.417 0.00 0.00 +0.111 A ATOM 55 C LIG 1 10.329 -4.636 -0.625 0.00 0.00 +0.020 A ATOM 56 C LIG 1 10.793 -3.912 0.468 0.00 0.00 +0.003 A ATOM 57 C LIG 1 10.262 -2.651 0.730 0.00 0.00 +0.025 A ENDBRANCH 51 52 ENDBRANCH 48 51 ENDBRANCH 46 47 BRANCH 46 58 ATOM 58 C LIG 1 4.347 0.236 -1.085 0.00 0.00 +0.015 C ATOM 59 C LIG 1 4.673 1.672 -1.522 0.00 0.00 +0.010 C BRANCH 58 61 ATOM 60 C LIG 1 4.055 -0.703 -3.451 0.00 0.00 +0.004 C ATOM 61 C LIG 1 4.814 -0.794 -2.133 0.00 0.00 +0.002 C ENDBRANCH 58 61 ENDBRANCH 46 58 ENDBRANCH 42 46 ENDBRANCH 39 44 ENDBRANCH 35 39 ENDBRANCH 34 35 BRANCH 34 62 ATOM 62 C LIG 1 0.374 3.634 0.494 0.00 0.00 +0.027 C BRANCH 62 63 ATOM 63 C LIG 1 -0.414 4.559 1.446 0.00 0.00 -0.015 C ATOM 64 C LIG 1 -1.623 3.883 2.088 0.00 0.00 +0.007 C ATOM 65 C LIG 1 -0.881 5.797 0.670 0.00 0.00 +0.007 C ENDBRANCH 62 63 ENDBRANCH 34 62 ENDBRANCH 1 34 TORSDOF 23