REMARK Name = BDB045012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.013 -0.261 -1.189 0.00 0.00 +0.034 A ATOM 2 C LIG 1 1.257 0.095 -0.699 0.00 0.00 +0.035 A ATOM 3 C LIG 1 2.321 0.331 -1.598 0.00 0.00 +0.029 A ATOM 4 C LIG 1 2.079 0.184 -2.958 0.00 0.00 +0.066 A ATOM 5 N LIG 1 3.275 0.443 -3.566 0.00 0.00 -0.276 N ATOM 6 H LIG 1 3.477 0.430 -4.560 0.00 0.00 +0.189 HD ATOM 7 N LIG 1 4.274 0.727 -2.719 0.00 0.00 -0.173 NA ATOM 8 C LIG 1 0.832 -0.163 -3.479 0.00 0.00 +0.029 A ATOM 9 C LIG 1 3.703 0.696 -1.504 0.00 0.00 +0.100 A ATOM 10 C LIG 1 -0.209 -0.379 -2.566 0.00 0.00 +0.025 A ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 4.494 0.991 -0.308 0.00 0.00 +0.005 A ATOM 12 C LIG 1 5.821 0.548 -0.221 0.00 0.00 +0.038 A ATOM 13 C LIG 1 6.574 0.821 0.926 0.00 0.00 +0.106 A ATOM 14 C LIG 1 6.029 1.555 1.982 0.00 0.00 +0.028 A ATOM 15 C LIG 1 4.716 2.014 1.891 0.00 0.00 +0.003 A ATOM 16 C LIG 1 3.954 1.735 0.752 0.00 0.00 +0.010 A BRANCH 13 17 ATOM 17 S LIG 1 8.249 0.253 1.022 0.00 0.00 +0.056 S ATOM 18 O LIG 1 8.908 0.938 2.109 0.00 0.00 -0.153 OA ATOM 19 O LIG 1 8.798 0.204 -0.313 0.00 0.00 -0.153 OA BRANCH 17 20 ATOM 20 N LIG 1 8.033 -1.351 1.489 0.00 0.00 -0.204 NA ATOM 21 H LIG 1 7.073 -1.569 1.752 0.00 0.00 +0.144 HD ATOM 22 H LIG 1 8.372 -1.958 0.740 0.00 0.00 +0.144 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 9 11 BRANCH 1 24 ATOM 23 C LIG 1 -2.345 -0.858 -0.450 0.00 0.00 +0.239 C ATOM 24 N LIG 1 -1.025 -0.471 -0.229 0.00 0.00 -0.284 N ATOM 25 H LIG 1 -0.753 -0.338 0.737 0.00 0.00 +0.155 HD ATOM 26 O LIG 1 -2.826 -1.139 -1.546 0.00 0.00 -0.273 OA BRANCH 23 27 ATOM 27 C LIG 1 -3.175 -0.937 0.873 0.00 0.00 +0.174 C BRANCH 27 29 ATOM 28 C LIG 1 -4.707 1.109 0.429 0.00 0.00 -0.042 A ATOM 29 C LIG 1 -4.561 -0.268 0.751 0.00 0.00 -0.018 A ATOM 30 C LIG 1 -5.736 -1.003 1.020 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -7.006 -0.430 0.930 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -7.139 0.905 0.583 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -6.001 1.667 0.341 0.00 0.00 +0.004 A BRANCH 28 35 ATOM 34 C LIG 1 -3.363 2.401 -1.283 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -3.548 2.054 0.188 0.00 0.00 +0.032 C ENDBRANCH 28 35 ENDBRANCH 27 29 BRANCH 27 36 ATOM 36 N LIG 1 -3.189 -2.335 1.415 0.00 0.00 -0.294 NA ATOM 37 C LIG 1 -3.426 -3.364 0.395 0.00 0.00 +0.105 C ATOM 38 C LIG 1 -1.986 -2.656 2.178 0.00 0.00 +0.105 C ENDBRANCH 27 36 ENDBRANCH 23 27 ENDBRANCH 1 24 TORSDOF 8