REMARK Name = BDB045011 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.597 -2.340 1.232 0.00 0.00 +0.100 A ATOM 2 C LIG 1 2.198 -2.264 1.542 0.00 0.00 +0.029 A ATOM 3 C LIG 1 1.979 -3.252 2.490 0.00 0.00 +0.066 A ATOM 4 C LIG 1 0.729 -3.494 3.064 0.00 0.00 +0.029 A ATOM 5 C LIG 1 -0.333 -2.677 2.648 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -0.159 -1.668 1.692 0.00 0.00 +0.034 A ATOM 7 N LIG 1 3.196 -3.849 2.669 0.00 0.00 -0.276 N ATOM 8 H LIG 1 3.421 -4.618 3.289 0.00 0.00 +0.189 HD ATOM 9 C LIG 1 1.102 -1.478 1.121 0.00 0.00 +0.035 A ATOM 10 N LIG 1 4.182 -3.337 1.916 0.00 0.00 -0.173 NA ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.702 0.612 -0.838 0.00 0.00 +0.106 A ATOM 12 C LIG 1 4.028 -0.156 0.117 0.00 0.00 +0.038 A ATOM 13 C LIG 1 4.362 -1.501 0.304 0.00 0.00 +0.005 A ATOM 14 C LIG 1 5.432 -2.036 -0.430 0.00 0.00 +0.010 A ATOM 15 C LIG 1 6.128 -1.252 -1.359 0.00 0.00 +0.003 A ATOM 16 C LIG 1 5.757 0.075 -1.574 0.00 0.00 +0.028 A BRANCH 11 17 ATOM 17 S LIG 1 4.156 2.271 -1.106 0.00 0.00 +0.056 S ATOM 18 O LIG 1 3.977 2.914 0.174 0.00 0.00 -0.153 OA ATOM 19 O LIG 1 4.931 2.861 -2.173 0.00 0.00 -0.153 OA BRANCH 17 20 ATOM 20 N LIG 1 2.626 2.015 -1.743 0.00 0.00 -0.204 NA ATOM 21 H LIG 1 1.887 2.299 -1.096 0.00 0.00 +0.144 HD ATOM 22 H LIG 1 2.549 2.413 -2.678 0.00 0.00 +0.144 HD ENDBRANCH 17 20 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 6 23 ATOM 23 N LIG 1 -1.289 -0.891 1.356 0.00 0.00 -0.284 N ATOM 24 H LIG 1 -2.159 -1.166 1.797 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 -1.345 0.213 0.499 0.00 0.00 +0.239 C ATOM 26 O LIG 1 -0.372 0.707 -0.070 0.00 0.00 -0.273 OA BRANCH 25 27 ATOM 27 C LIG 1 -2.794 0.803 0.388 0.00 0.00 +0.175 C BRANCH 27 28 ATOM 28 N LIG 1 -2.840 2.002 -0.466 0.00 0.00 -0.288 NA ATOM 29 C LIG 1 -4.039 2.820 -0.344 0.00 0.00 +0.085 C ATOM 30 C LIG 1 -3.869 3.849 -1.455 0.00 0.00 +0.017 C ATOM 31 C LIG 1 -2.867 3.233 -2.426 0.00 0.00 +0.017 C ATOM 32 C LIG 1 -2.615 1.829 -1.896 0.00 0.00 +0.085 C ENDBRANCH 27 28 BRANCH 27 33 ATOM 33 C LIG 1 -3.815 -0.254 -0.003 0.00 0.00 -0.014 A ATOM 34 C LIG 1 -3.644 -1.233 -0.969 0.00 0.00 +0.050 A ATOM 35 S LIG 1 -4.991 -2.273 -1.117 0.00 0.00 -0.105 S ATOM 36 C LIG 1 -5.835 -1.444 0.112 0.00 0.00 +0.045 A ATOM 37 C LIG 1 -5.101 -0.399 0.627 0.00 0.00 +0.013 A ENDBRANCH 27 33 ENDBRANCH 25 27 ENDBRANCH 6 23 TORSDOF 7