REMARK Name = BDB055697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.557 -0.076 0.332 0.00 0.00 +0.091 C ATOM 2 C LIG 1 1.297 0.486 -0.341 0.00 0.00 +0.035 C ATOM 3 C LIG 1 0.183 0.844 0.658 0.00 0.00 +0.090 C ATOM 4 C LIG 1 0.716 0.980 2.089 0.00 0.00 +0.093 C ATOM 5 N LIG 1 1.462 -0.175 2.602 0.00 0.00 -0.314 NA ATOM 6 H LIG 1 0.793 -0.818 3.038 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 2.184 -0.918 1.564 0.00 0.00 +0.101 C ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.982 -0.143 0.584 0.00 0.00 +0.217 C ATOM 9 N LIG 1 -1.640 -0.132 -0.629 0.00 0.00 -0.314 N ATOM 10 H LIG 1 -1.479 0.651 -1.252 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -1.309 -0.880 1.508 0.00 0.00 -0.275 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.857 -0.907 -0.834 0.00 0.00 +0.117 C BRANCH 12 13 ATOM 13 C LIG 1 -4.109 -0.265 -0.180 0.00 0.00 +0.066 C BRANCH 13 14 ATOM 14 C LIG 1 -4.425 1.156 -0.653 0.00 0.00 -0.038 A ATOM 15 C LIG 1 -4.198 1.594 -1.968 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -4.505 2.903 -2.349 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -5.051 3.791 -1.425 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -5.298 3.370 -0.122 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -4.991 2.063 0.260 0.00 0.00 +0.004 A ENDBRANCH 13 14 BRANCH 13 20 ATOM 20 C LIG 1 -5.305 -1.206 -0.289 0.00 0.00 -0.038 A ATOM 21 C LIG 1 -5.742 -1.905 0.849 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -6.821 -2.787 0.774 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -7.477 -2.986 -0.437 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -7.054 -2.305 -1.576 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.973 -1.423 -1.504 0.00 0.00 +0.004 A ENDBRANCH 13 20 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 26 ATOM 26 N LIG 1 3.292 -0.908 -0.627 0.00 0.00 -0.186 NA ATOM 27 H LIG 1 2.876 -1.762 -0.995 0.00 0.00 +0.148 HD BRANCH 26 28 ATOM 28 S LIG 1 4.505 -0.250 -1.569 0.00 0.00 +0.059 S ATOM 29 O LIG 1 4.112 1.093 -1.935 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 4.825 -1.246 -2.568 0.00 0.00 -0.153 OA BRANCH 28 35 ATOM 31 C LIG 1 9.154 0.003 2.321 0.00 0.00 +0.044 C ATOM 32 C LIG 1 8.021 -0.053 1.338 0.00 0.00 -0.050 A ATOM 33 C LIG 1 7.318 1.112 1.002 0.00 0.00 +0.005 A ATOM 34 C LIG 1 6.244 1.060 0.112 0.00 0.00 +0.029 A ATOM 35 C LIG 1 5.860 -0.168 -0.429 0.00 0.00 +0.105 A ATOM 36 C LIG 1 6.548 -1.339 -0.102 0.00 0.00 +0.029 A ATOM 37 C LIG 1 7.621 -1.279 0.788 0.00 0.00 +0.005 A ENDBRANCH 28 35 ENDBRANCH 26 28 ENDBRANCH 1 26 TORSDOF 8