REMARK Name = BDB043868 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.316 -1.218 -2.249 0.00 0.00 +0.124 A ATOM 2 C LIG 1 -1.054 -0.673 -1.934 0.00 0.00 -0.001 A ATOM 3 C LIG 1 -0.956 0.273 -0.896 0.00 0.00 +0.008 A ATOM 4 C LIG 1 -2.085 0.666 -0.180 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -3.331 0.114 -0.484 0.00 0.00 +0.042 A ATOM 6 C LIG 1 -3.447 -0.821 -1.525 0.00 0.00 +0.059 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -4.501 0.547 0.325 0.00 0.00 +0.263 C ATOM 8 N LIG 1 -5.515 -0.406 0.464 0.00 0.00 -0.181 N ATOM 9 H LIG 1 -5.410 -1.362 0.146 0.00 0.00 +0.177 HD ATOM 10 O LIG 1 -4.546 1.667 0.807 0.00 0.00 -0.269 OA BRANCH 8 11 ATOM 11 S LIG 1 -6.917 -0.190 1.334 0.00 0.00 +0.075 S ATOM 12 O LIG 1 -7.667 -1.414 1.125 0.00 0.00 -0.150 OA ATOM 13 O LIG 1 -6.581 0.233 2.672 0.00 0.00 -0.150 OA BRANCH 11 14 ATOM 14 C LIG 1 -7.761 1.093 0.424 0.00 0.00 +0.111 A ATOM 15 C LIG 1 -7.948 2.401 0.908 0.00 0.00 -0.024 A ATOM 16 C LIG 1 -7.458 2.880 2.245 0.00 0.00 +0.046 C ATOM 17 C LIG 1 -8.647 3.314 0.096 0.00 0.00 +0.005 A ATOM 18 C LIG 1 -9.149 2.940 -1.153 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -8.969 1.642 -1.616 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -8.281 0.719 -0.831 0.00 0.00 +0.029 A ENDBRANCH 11 14 ENDBRANCH 8 11 ENDBRANCH 5 7 BRANCH 1 22 ATOM 21 C LIG 1 -3.554 -2.807 -3.541 0.00 0.00 +0.277 C ATOM 22 O LIG 1 -2.341 -2.111 -3.289 0.00 0.00 -0.495 OA ENDBRANCH 1 22 BRANCH 2 23 ATOM 23 C LIG 1 0.200 -1.085 -2.678 0.00 0.00 +0.076 C BRANCH 23 24 ATOM 24 C LIG 1 0.875 -2.115 -1.827 0.00 0.00 -0.018 A ATOM 25 C LIG 1 2.033 -1.932 -0.999 0.00 0.00 +0.005 A ATOM 26 C LIG 1 2.318 -3.157 -0.392 0.00 0.00 +0.049 A ATOM 27 C LIG 1 3.394 -3.317 0.491 0.00 0.00 +0.028 A ATOM 28 C LIG 1 4.202 -2.205 0.761 0.00 0.00 +0.025 A ATOM 29 C LIG 1 3.951 -0.966 0.176 0.00 0.00 +0.035 A ATOM 30 N LIG 1 1.377 -4.056 -0.841 0.00 0.00 -0.349 N ATOM 31 C LIG 1 1.308 -5.447 -0.453 0.00 0.00 +0.149 C ATOM 32 C LIG 1 2.869 -0.829 -0.710 0.00 0.00 +0.033 A ATOM 33 C LIG 1 0.518 -3.447 -1.713 0.00 0.00 +0.090 A BRANCH 29 34 ATOM 34 N LIG 1 4.743 0.178 0.403 0.00 0.00 -0.269 N ATOM 35 H LIG 1 4.449 1.028 -0.054 0.00 0.00 +0.156 HD ATOM 36 C LIG 1 5.749 0.335 1.332 0.00 0.00 +0.304 C ATOM 37 N LIG 1 6.362 1.567 1.172 0.00 0.00 -0.296 N ATOM 38 H LIG 1 6.397 1.894 0.217 0.00 0.00 +0.151 HD ATOM 39 O LIG 1 6.082 -0.459 2.200 0.00 0.00 -0.253 OA BRANCH 37 40 ATOM 40 C LIG 1 7.488 1.935 2.017 0.00 0.00 +0.074 C ATOM 41 C LIG 1 8.792 1.257 1.569 0.00 0.00 +0.022 C ATOM 42 C LIG 1 9.576 2.349 0.856 0.00 0.00 +0.002 C ATOM 43 C LIG 1 9.245 3.590 1.665 0.00 0.00 +0.002 C ATOM 44 C LIG 1 7.754 3.446 1.949 0.00 0.00 +0.022 C ENDBRANCH 37 40 ENDBRANCH 29 34 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 8