REMARK Name = BDB044809 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.238 -1.183 1.880 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.895 -1.605 0.927 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.145 -1.635 1.524 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.260 -1.115 2.386 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.701 -1.943 -0.237 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.371 -1.928 0.778 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.406 -3.378 0.234 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.097 -4.478 1.277 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.072 -5.871 0.609 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.392 -6.616 0.773 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.734 -6.848 2.245 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.177 -5.769 3.176 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.069 -4.422 2.472 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.659 -0.898 -0.359 0.00 0.00 +0.135 C BRANCH 14 15 ATOM 15 O LIG 1 -4.974 -1.116 -0.882 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 -5.616 -0.783 -0.229 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.550 0.558 0.130 0.00 0.00 +0.039 C BRANCH 17 18 ATOM 18 C LIG 1 -3.926 1.634 -0.921 0.00 0.00 +0.021 C BRANCH 18 19 ATOM 19 C LIG 1 -3.853 3.032 -0.279 0.00 0.00 +0.159 C BRANCH 19 20 ATOM 20 O LIG 1 -4.705 3.095 0.862 0.00 0.00 -0.395 OA ATOM 21 H LIG 1 -4.636 4.004 1.203 0.00 0.00 +0.209 HD ENDBRANCH 19 20 ENDBRANCH 18 19 BRANCH 18 22 ATOM 22 C LIG 1 -3.015 1.555 -2.166 0.00 0.00 +0.041 C BRANCH 22 23 ATOM 23 C LIG 1 -3.379 2.533 -3.261 0.00 0.00 -0.047 A ATOM 24 C LIG 1 -2.522 3.594 -3.585 0.00 0.00 +0.003 A ATOM 25 C LIG 1 -2.868 4.500 -4.590 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.069 4.351 -5.281 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -4.925 3.296 -4.972 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -4.581 2.390 -3.966 0.00 0.00 +0.003 A ENDBRANCH 22 23 ENDBRANCH 18 22 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 29 N LIG 1 1.342 -0.615 1.105 0.00 0.00 -0.302 N ATOM 30 H LIG 1 2.256 -0.797 1.526 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 1.235 0.637 0.546 0.00 0.00 +0.233 C ATOM 32 O LIG 1 0.214 1.325 0.582 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 C LIG 1 2.494 1.097 -0.201 0.00 0.00 +0.167 C BRANCH 33 34 ATOM 34 N LIG 1 2.622 2.579 -0.014 0.00 0.00 -0.168 NA ATOM 35 H LIG 1 1.688 3.003 -0.072 0.00 0.00 +0.150 HD BRANCH 34 36 ATOM 36 S LIG 1 3.281 3.070 1.448 0.00 0.00 +0.098 S ATOM 37 O LIG 1 3.393 1.935 2.335 0.00 0.00 -0.141 OA ATOM 38 O LIG 1 2.577 4.268 1.829 0.00 0.00 -0.141 OA BRANCH 36 39 ATOM 39 N LIG 1 4.814 3.496 0.957 0.00 0.00 -0.162 NA ATOM 40 C LIG 1 5.770 2.427 0.582 0.00 0.00 +0.138 C ATOM 41 C LIG 1 7.135 3.056 0.281 0.00 0.00 +0.177 C ATOM 42 O LIG 1 7.116 3.973 -0.824 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 5.821 4.528 -1.082 0.00 0.00 +0.177 C ATOM 44 C LIG 1 4.982 4.755 0.179 0.00 0.00 +0.138 C ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 45 ATOM 45 C LIG 1 2.292 0.748 -1.684 0.00 0.00 +0.065 C BRANCH 45 46 ATOM 46 C LIG 1 3.588 0.708 -2.459 0.00 0.00 -0.045 A ATOM 47 C LIG 1 4.437 -0.404 -2.357 0.00 0.00 +0.004 A ATOM 48 C LIG 1 5.643 -0.438 -3.059 0.00 0.00 +0.000 A ATOM 49 C LIG 1 6.012 0.639 -3.863 0.00 0.00 +0.000 A ATOM 50 C LIG 1 5.174 1.747 -3.971 0.00 0.00 +0.000 A ATOM 51 C LIG 1 3.966 1.783 -3.272 0.00 0.00 +0.004 A ENDBRANCH 45 46 ENDBRANCH 33 45 ENDBRANCH 31 33 ENDBRANCH 1 29 BRANCH 1 52 ATOM 52 C LIG 1 0.681 -2.432 2.668 0.00 0.00 +0.087 C BRANCH 52 56 ATOM 53 C LIG 1 3.498 -0.941 4.351 0.00 0.00 +0.156 A ATOM 54 S LIG 1 3.172 -1.849 5.769 0.00 0.00 -0.061 S ATOM 55 C LIG 1 1.842 -2.596 4.977 0.00 0.00 +0.071 A ATOM 56 C LIG 1 1.732 -2.110 3.689 0.00 0.00 +0.053 A ATOM 57 N LIG 1 2.727 -1.213 3.330 0.00 0.00 -0.230 NA BRANCH 53 58 ATOM 58 N LIG 1 4.443 0.014 4.301 0.00 0.00 -0.338 N ATOM 59 H LIG 1 4.681 0.441 5.189 0.00 0.00 +0.144 HD ATOM 60 H LIG 1 4.226 0.730 3.600 0.00 0.00 +0.144 HD ENDBRANCH 53 58 ENDBRANCH 52 56 ENDBRANCH 1 52 TORSDOF 22