REMARK Name = BDB044408 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.557 0.734 -1.171 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.065 -0.658 -1.371 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.350 -0.906 -0.969 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.534 -1.901 -1.089 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.548 -1.559 -1.951 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -1.990 -0.375 0.245 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -2.695 0.985 0.010 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.538 1.143 -1.277 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.829 0.305 -1.277 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.936 0.862 -2.179 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.374 1.662 -3.344 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.553 2.856 -2.861 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.878 2.625 -1.506 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -2.925 -1.460 0.868 0.00 0.00 +0.136 C BRANCH 14 15 ATOM 15 O LIG 1 -2.259 -2.724 0.741 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 -2.917 -3.436 0.904 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.226 -1.199 2.356 0.00 0.00 +0.056 C BRANCH 17 18 ATOM 18 C LIG 1 -4.598 -1.711 2.803 0.00 0.00 +0.169 C BRANCH 18 19 ATOM 19 S LIG 1 -4.688 -3.491 2.921 0.00 0.00 -0.029 S ATOM 20 O LIG 1 -4.453 -4.022 1.588 0.00 0.00 -0.174 OA ATOM 21 O LIG 1 -3.833 -3.901 4.018 0.00 0.00 -0.174 OA BRANCH 19 22 ATOM 22 C LIG 1 -6.390 -3.876 3.372 0.00 0.00 +0.124 C ATOM 23 C LIG 1 -6.764 -3.297 4.730 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -7.378 -3.442 2.294 0.00 0.00 +0.031 C ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 25 N LIG 1 2.004 0.599 -0.996 0.00 0.00 -0.302 N ATOM 26 H LIG 1 2.498 0.121 -1.742 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.559 0.511 0.264 0.00 0.00 +0.234 C ATOM 28 O LIG 1 1.895 0.629 1.296 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 4.085 0.292 0.297 0.00 0.00 +0.166 C BRANCH 29 30 ATOM 30 N LIG 1 4.530 0.640 1.642 0.00 0.00 -0.269 N ATOM 31 H LIG 1 3.852 0.635 2.396 0.00 0.00 +0.153 HD ATOM 32 C LIG 1 5.771 1.117 1.909 0.00 0.00 +0.401 C ATOM 33 O LIG 1 6.651 1.262 1.075 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 5.855 1.408 3.224 0.00 0.00 -0.445 OA BRANCH 34 35 ATOM 35 C LIG 1 7.063 1.989 3.781 0.00 0.00 +0.107 C ATOM 36 C LIG 1 6.763 2.152 5.278 0.00 0.00 +0.055 C ATOM 37 C LIG 1 7.333 3.374 3.181 0.00 0.00 +0.055 C ATOM 38 C LIG 1 8.266 1.053 3.620 0.00 0.00 +0.055 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 C LIG 1 4.467 -1.158 -0.040 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 4.613 -1.421 -1.520 0.00 0.00 -0.045 A ATOM 41 C LIG 1 3.744 -2.297 -2.180 0.00 0.00 +0.004 A ATOM 42 C LIG 1 3.876 -2.526 -3.550 0.00 0.00 +0.000 A ATOM 43 C LIG 1 4.883 -1.887 -4.272 0.00 0.00 +0.000 A ATOM 44 C LIG 1 5.762 -1.023 -3.624 0.00 0.00 +0.000 A ATOM 45 C LIG 1 5.632 -0.795 -2.253 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 29 39 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 46 ATOM 46 C LIG 1 0.203 1.756 -2.269 0.00 0.00 +0.034 C BRANCH 46 48 ATOM 47 C LIG 1 -0.688 0.569 -4.365 0.00 0.00 +0.007 C ATOM 48 C LIG 1 0.416 1.443 -3.768 0.00 0.00 -0.015 C ATOM 49 C LIG 1 1.791 0.889 -4.122 0.00 0.00 +0.007 C ENDBRANCH 46 48 ENDBRANCH 1 46 TORSDOF 19