REMARK Name = BDB043418 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.430 0.988 1.404 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.387 -0.567 0.803 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.930 0.281 0.651 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.133 -0.449 1.357 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.464 -1.406 1.855 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.085 -1.846 0.692 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.170 -1.785 -0.408 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 2.634 -1.484 -1.830 0.00 0.00 -0.009 C ATOM 9 C LIG 1 3.811 -1.063 -2.735 0.00 0.00 +0.003 C ATOM 10 C LIG 1 3.458 -1.195 -4.210 0.00 0.00 +0.000 C ATOM 11 C LIG 1 3.162 -2.646 -4.590 0.00 0.00 +0.000 C ATOM 12 C LIG 1 2.647 -3.487 -3.421 0.00 0.00 +0.000 C ATOM 13 C LIG 1 1.831 -2.658 -2.434 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 2.590 -2.374 2.071 0.00 0.00 +0.145 C BRANCH 14 15 ATOM 15 O LIG 1 3.433 -3.523 1.917 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 4.344 -3.205 1.772 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 3.234 -1.365 3.039 0.00 0.00 +0.110 C BRANCH 17 18 ATOM 18 S LIG 1 4.899 -0.785 2.576 0.00 0.00 -0.082 S BRANCH 18 20 ATOM 19 N LIG 1 5.520 1.761 1.759 0.00 0.00 -0.219 N ATOM 20 C LIG 1 4.575 0.794 1.959 0.00 0.00 +0.209 A ATOM 21 N LIG 1 3.413 1.259 1.559 0.00 0.00 -0.102 NA ATOM 22 N LIG 1 3.643 2.543 1.135 0.00 0.00 -0.022 NA ATOM 23 N LIG 1 4.922 2.865 1.265 0.00 0.00 -0.043 NA BRANCH 19 24 ATOM 24 C LIG 1 6.932 1.771 2.042 0.00 0.00 +0.163 C BRANCH 24 25 ATOM 25 C LIG 1 7.832 1.944 0.808 0.00 0.00 +0.107 C BRANCH 25 27 ATOM 26 C LIG 1 6.950 0.558 -0.998 0.00 0.00 +0.104 C ATOM 27 N LIG 1 8.000 0.705 0.017 0.00 0.00 -0.307 NA ATOM 28 C LIG 1 9.303 0.711 -0.658 0.00 0.00 +0.104 C ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 29 ATOM 29 N LIG 1 -1.886 0.944 1.296 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -2.403 0.722 2.140 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 -2.497 0.691 0.084 0.00 0.00 +0.234 C ATOM 32 O LIG 1 -1.881 0.676 -0.980 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 C LIG 1 -3.995 0.354 0.198 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 N LIG 1 -4.614 0.505 -1.110 0.00 0.00 -0.269 N ATOM 35 H LIG 1 -4.166 0.083 -1.913 0.00 0.00 +0.153 HD ATOM 36 C LIG 1 -5.478 1.516 -1.394 0.00 0.00 +0.401 C ATOM 37 O LIG 1 -5.909 2.318 -0.583 0.00 0.00 -0.226 OA BRANCH 36 38 ATOM 38 O LIG 1 -5.776 1.475 -2.714 0.00 0.00 -0.445 OA BRANCH 38 39 ATOM 39 C LIG 1 -6.748 2.395 -3.276 0.00 0.00 +0.107 C ATOM 40 C LIG 1 -6.264 3.846 -3.180 0.00 0.00 +0.055 C ATOM 41 C LIG 1 -6.840 2.007 -4.761 0.00 0.00 +0.055 C ATOM 42 C LIG 1 -8.130 2.205 -2.638 0.00 0.00 +0.055 C ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 33 34 BRANCH 33 43 ATOM 43 C LIG 1 -4.145 -1.081 0.731 0.00 0.00 +0.067 C BRANCH 43 44 ATOM 44 C LIG 1 -5.532 -1.356 1.264 0.00 0.00 -0.045 A ATOM 45 C LIG 1 -6.504 -1.950 0.449 0.00 0.00 +0.004 A ATOM 46 C LIG 1 -7.790 -2.182 0.939 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -8.116 -1.821 2.245 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -7.157 -1.225 3.062 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -5.871 -0.992 2.574 0.00 0.00 +0.004 A ENDBRANCH 43 44 ENDBRANCH 33 43 ENDBRANCH 31 33 ENDBRANCH 1 29 BRANCH 1 50 ATOM 50 C LIG 1 0.033 1.680 2.700 0.00 0.00 +0.086 C BRANCH 50 51 ATOM 51 C LIG 1 -0.661 1.227 3.951 0.00 0.00 +0.038 A ATOM 52 N LIG 1 -0.831 -0.089 4.325 0.00 0.00 -0.348 N ATOM 53 H LIG 1 -0.566 -0.912 3.792 0.00 0.00 +0.166 HD ATOM 54 C LIG 1 -1.522 -0.099 5.502 0.00 0.00 +0.196 A ATOM 55 N LIG 1 -1.778 1.118 5.920 0.00 0.00 -0.244 NA ATOM 56 C LIG 1 -1.246 1.950 4.971 0.00 0.00 +0.133 A ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 21