REMARK Name = BDB043446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.755 -0.480 -0.250 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.598 -1.334 0.309 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.406 -1.630 -0.581 0.00 0.00 -0.308 N ATOM 4 H LIG 1 0.417 -1.122 -1.470 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.606 -1.736 1.475 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 1.634 -2.349 -0.206 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 2.268 -2.897 -1.510 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 3.369 -3.977 -1.462 0.00 0.00 -0.009 C ATOM 9 C LIG 1 4.792 -3.406 -1.359 0.00 0.00 +0.003 C ATOM 10 C LIG 1 5.848 -4.508 -1.411 0.00 0.00 +0.000 C ATOM 11 C LIG 1 5.591 -5.580 -0.354 0.00 0.00 +0.000 C ATOM 12 C LIG 1 4.191 -6.168 -0.487 0.00 0.00 +0.000 C ATOM 13 C LIG 1 3.118 -5.081 -0.425 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 2.531 -1.447 0.688 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 O LIG 1 3.524 -2.235 1.347 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 3.902 -1.659 2.044 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 3.188 -0.293 -0.076 0.00 0.00 +0.129 C BRANCH 17 18 ATOM 18 C LIG 1 3.825 0.698 0.876 0.00 0.00 +0.216 C ATOM 19 N LIG 1 4.267 1.842 0.257 0.00 0.00 -0.314 N ATOM 20 H LIG 1 4.390 1.847 -0.752 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 3.961 0.487 2.078 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 5.043 2.830 0.981 0.00 0.00 +0.119 C BRANCH 22 23 ATOM 23 C LIG 1 5.444 4.006 0.073 0.00 0.00 +0.103 C BRANCH 23 24 ATOM 24 N LIG 1 6.001 3.573 -1.230 0.00 0.00 -0.297 NA ATOM 25 C LIG 1 6.159 4.727 -2.150 0.00 0.00 +0.112 C ATOM 26 C LIG 1 7.335 5.656 -1.799 0.00 0.00 +0.175 C ATOM 27 O LIG 1 8.568 4.932 -1.725 0.00 0.00 -0.377 OA ATOM 28 C LIG 1 8.480 3.868 -0.770 0.00 0.00 +0.175 C ATOM 29 C LIG 1 7.322 2.911 -1.103 0.00 0.00 +0.112 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 30 ATOM 30 N LIG 1 -2.717 -0.308 0.844 0.00 0.00 -0.302 N ATOM 31 H LIG 1 -2.416 -0.635 1.759 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 -4.034 -0.014 0.584 0.00 0.00 +0.233 C ATOM 33 O LIG 1 -4.433 0.206 -0.559 0.00 0.00 -0.274 OA BRANCH 32 34 ATOM 34 C LIG 1 -4.953 0.048 1.809 0.00 0.00 +0.167 C BRANCH 34 35 ATOM 35 N LIG 1 -6.296 0.588 1.441 0.00 0.00 -0.168 NA ATOM 36 H LIG 1 -6.673 0.079 0.633 0.00 0.00 +0.150 HD BRANCH 35 37 ATOM 37 S LIG 1 -6.339 2.208 1.011 0.00 0.00 +0.098 S ATOM 38 O LIG 1 -5.176 2.894 1.524 0.00 0.00 -0.141 OA ATOM 39 O LIG 1 -6.746 2.279 -0.369 0.00 0.00 -0.141 OA BRANCH 37 40 ATOM 40 N LIG 1 -7.664 2.659 1.950 0.00 0.00 -0.162 NA ATOM 41 C LIG 1 -8.329 3.918 1.485 0.00 0.00 +0.138 C ATOM 42 C LIG 1 -9.243 4.473 2.580 0.00 0.00 +0.177 C ATOM 43 O LIG 1 -8.542 4.829 3.780 0.00 0.00 -0.377 OA ATOM 44 C LIG 1 -7.354 4.052 3.995 0.00 0.00 +0.177 C ATOM 45 C LIG 1 -7.458 2.632 3.430 0.00 0.00 +0.138 C ENDBRANCH 37 40 ENDBRANCH 35 37 ENDBRANCH 34 35 BRANCH 34 46 ATOM 46 C LIG 1 -5.107 -1.316 2.505 0.00 0.00 +0.065 C BRANCH 46 47 ATOM 47 C LIG 1 -5.605 -2.444 1.630 0.00 0.00 -0.045 A ATOM 48 C LIG 1 -6.977 -2.630 1.415 0.00 0.00 +0.004 A ATOM 49 C LIG 1 -7.433 -3.667 0.598 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -6.522 -4.522 -0.016 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -5.154 -4.347 0.191 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -4.697 -3.315 1.011 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 34 46 ENDBRANCH 32 34 ENDBRANCH 1 30 BRANCH 1 53 ATOM 53 C LIG 1 -1.270 0.879 -0.776 0.00 0.00 +0.087 C BRANCH 53 57 ATOM 54 C LIG 1 0.263 0.246 -3.981 0.00 0.00 +0.156 A ATOM 55 S LIG 1 -1.049 1.018 -4.774 0.00 0.00 -0.061 S ATOM 56 C LIG 1 -1.783 1.314 -3.258 0.00 0.00 +0.071 A ATOM 57 C LIG 1 -0.975 0.838 -2.243 0.00 0.00 +0.053 A ATOM 58 N LIG 1 0.192 0.216 -2.671 0.00 0.00 -0.230 NA BRANCH 54 59 ATOM 59 N LIG 1 1.279 -0.288 -4.674 0.00 0.00 -0.338 N ATOM 60 H LIG 1 2.133 -0.485 -4.169 0.00 0.00 +0.144 HD ATOM 61 H LIG 1 1.422 0.034 -5.624 0.00 0.00 +0.144 HD ENDBRANCH 54 59 ENDBRANCH 53 57 ENDBRANCH 1 53 TORSDOF 21