REMARK Name = BDB055005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.981 1.740 -1.500 0.00 0.00 +0.016 A ATOM 2 C LIG 1 1.762 1.753 -2.180 0.00 0.00 +0.017 A ATOM 3 C LIG 1 0.564 1.587 -1.479 0.00 0.00 +0.024 A ATOM 4 C LIG 1 0.568 1.410 -0.090 0.00 0.00 +0.033 A ATOM 5 C LIG 1 1.787 1.404 0.587 0.00 0.00 +0.024 A ATOM 6 C LIG 1 2.988 1.570 -0.114 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.678 1.252 0.536 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -1.511 1.256 -0.049 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -0.952 1.007 1.869 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -0.137 0.899 2.780 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -2.464 0.945 2.149 0.00 0.00 +0.180 C BRANCH 11 12 ATOM 12 N LIG 1 -3.224 0.544 0.940 0.00 0.00 -0.293 NA ATOM 13 C LIG 1 -4.664 0.773 1.115 0.00 0.00 +0.097 C ATOM 14 C LIG 1 -5.293 -0.059 -0.003 0.00 0.00 +0.090 C ATOM 15 C LIG 1 -4.242 -1.126 -0.328 0.00 0.00 +0.029 C ATOM 16 C LIG 1 -3.135 -0.906 0.693 0.00 0.00 +0.085 C BRANCH 14 17 ATOM 17 C LIG 1 -6.635 -0.616 0.455 0.00 0.00 +0.222 C ATOM 18 N LIG 1 -7.622 0.360 0.465 0.00 0.00 -0.285 N ATOM 19 H LIG 1 -7.365 1.274 0.112 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 -6.771 -1.787 0.788 0.00 0.00 -0.275 OA BRANCH 18 21 ATOM 21 C LIG 1 -8.973 0.211 0.846 0.00 0.00 +0.034 A ATOM 22 C LIG 1 -9.802 1.334 0.700 0.00 0.00 +0.026 A ATOM 23 C LIG 1 -11.155 1.270 1.045 0.00 0.00 +0.040 A ATOM 24 C LIG 1 -11.678 0.083 1.539 0.00 0.00 +0.124 A ATOM 25 F LIG 1 -12.976 0.018 1.867 0.00 0.00 -0.205 F ATOM 26 C LIG 1 -10.873 -1.035 1.699 0.00 0.00 +0.040 A ATOM 27 C LIG 1 -9.519 -0.972 1.352 0.00 0.00 +0.026 A ENDBRANCH 18 21 ENDBRANCH 14 17 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 28 ATOM 28 S LIG 1 4.503 1.963 -2.396 0.00 0.00 -0.048 S BRANCH 28 35 ATOM 29 C LIG 1 6.656 -1.161 -1.547 0.00 0.00 +0.153 A ATOM 30 C LIG 1 6.011 -2.159 -2.359 0.00 0.00 +0.105 A ATOM 31 N LIG 1 4.948 -1.779 -3.122 0.00 0.00 -0.234 N ATOM 32 C LIG 1 4.479 -2.861 -3.818 0.00 0.00 +0.113 A ATOM 33 C LIG 1 5.255 -3.952 -3.494 0.00 0.00 +0.022 A ATOM 34 N LIG 1 4.449 -0.542 -3.174 0.00 0.00 -0.139 NA ATOM 35 C LIG 1 5.074 0.296 -2.412 0.00 0.00 +0.214 A ATOM 36 C LIG 1 6.230 -3.508 -2.564 0.00 0.00 +0.033 A ATOM 37 N LIG 1 6.156 0.036 -1.611 0.00 0.00 -0.203 NA BRANCH 29 38 ATOM 38 N LIG 1 7.737 -1.505 -0.769 0.00 0.00 -0.281 N ATOM 39 H LIG 1 8.058 -2.461 -0.814 0.00 0.00 +0.155 HD BRANCH 38 45 ATOM 40 C LIG 1 9.638 2.306 1.826 0.00 0.00 +0.065 C ATOM 41 C LIG 1 9.290 1.027 1.172 0.00 0.00 +0.035 A ATOM 42 N LIG 1 10.010 -0.116 1.359 0.00 0.00 -0.280 N ATOM 43 H LIG 1 10.835 -0.249 1.934 0.00 0.00 +0.189 HD ATOM 44 N LIG 1 9.533 -1.170 0.681 0.00 0.00 -0.158 NA ATOM 45 C LIG 1 8.467 -0.697 0.025 0.00 0.00 +0.146 A ATOM 46 C LIG 1 8.275 0.676 0.307 0.00 0.00 +0.068 A ENDBRANCH 38 45 ENDBRANCH 29 38 ENDBRANCH 28 35 ENDBRANCH 1 28 TORSDOF 9