REMARK Name = BDB043438 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.550 0.506 -1.126 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.776 -0.253 -1.093 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.949 0.750 -1.121 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.458 -0.641 -0.930 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.109 -1.789 -0.665 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.899 -1.117 -0.689 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.127 -1.018 0.837 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.124 0.393 1.481 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.241 0.285 3.021 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.646 0.588 3.526 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.093 2.002 3.150 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.491 2.497 1.835 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.181 1.341 0.892 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.111 -0.862 -1.634 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -3.626 -0.952 -2.988 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -2.707 -0.621 -2.974 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.290 -1.853 -1.442 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -5.968 -1.555 -0.221 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -6.560 -0.799 -0.380 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -6.298 -1.819 -2.611 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -8.127 -2.934 -3.923 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -7.335 -2.967 -2.610 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -8.309 -2.917 -1.433 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.877 0.046 -0.732 0.00 0.00 -0.303 N ATOM 25 H LIG 1 2.136 -0.878 -1.062 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 2.509 0.550 0.379 0.00 0.00 +0.233 C ATOM 27 O LIG 1 2.055 1.465 1.065 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.851 -0.112 0.720 0.00 0.00 +0.167 C BRANCH 28 29 ATOM 29 N LIG 1 4.699 0.921 1.403 0.00 0.00 -0.168 NA ATOM 30 H LIG 1 4.117 1.429 2.082 0.00 0.00 +0.150 HD BRANCH 29 31 ATOM 31 S LIG 1 5.343 2.103 0.396 0.00 0.00 +0.098 S ATOM 32 O LIG 1 5.347 3.324 1.164 0.00 0.00 -0.141 OA ATOM 33 O LIG 1 4.721 2.011 -0.903 0.00 0.00 -0.141 OA BRANCH 31 34 ATOM 34 N LIG 1 6.912 1.560 0.275 0.00 0.00 -0.162 NA ATOM 35 C LIG 1 7.790 1.669 1.471 0.00 0.00 +0.138 C ATOM 36 C LIG 1 8.533 0.354 1.734 0.00 0.00 +0.177 C ATOM 37 O LIG 1 9.331 -0.079 0.625 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 8.729 0.191 -0.650 0.00 0.00 +0.177 C ATOM 39 C LIG 1 7.210 0.397 -0.590 0.00 0.00 +0.138 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 3.575 -1.293 1.661 0.00 0.00 +0.065 C BRANCH 40 41 ATOM 41 C LIG 1 4.773 -2.195 1.840 0.00 0.00 -0.045 A ATOM 42 C LIG 1 5.570 -2.099 2.988 0.00 0.00 +0.004 A ATOM 43 C LIG 1 6.684 -2.924 3.147 0.00 0.00 +0.000 A ATOM 44 C LIG 1 7.016 -3.849 2.158 0.00 0.00 +0.000 A ATOM 45 C LIG 1 6.227 -3.956 1.014 0.00 0.00 +0.000 A ATOM 46 C LIG 1 5.110 -3.135 0.855 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 C LIG 1 0.552 0.990 -2.582 0.00 0.00 +0.038 C BRANCH 47 48 ATOM 48 C LIG 1 1.145 2.395 -2.720 0.00 0.00 +0.058 C BRANCH 48 49 ATOM 49 C LIG 1 0.380 3.435 -1.960 0.00 0.00 +0.051 A ATOM 50 N LIG 1 -1.010 3.364 -1.917 0.00 0.00 -0.230 NA ATOM 51 C LIG 1 -1.490 4.374 -1.233 0.00 0.00 +0.156 A ATOM 52 S LIG 1 -0.317 5.409 -0.523 0.00 0.00 -0.061 S ATOM 53 C LIG 1 0.926 4.480 -1.241 0.00 0.00 +0.071 A BRANCH 51 54 ATOM 54 N LIG 1 -2.804 4.596 -1.060 0.00 0.00 -0.338 N ATOM 55 H LIG 1 -3.078 5.163 -0.267 0.00 0.00 +0.144 HD ATOM 56 H LIG 1 -3.420 3.818 -1.255 0.00 0.00 +0.144 HD ENDBRANCH 51 54 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 21