REMARK Name = BDB017800 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.061 0.474 -0.648 0.00 0.00 -0.309 N ATOM 2 H LIG 1 0.304 0.383 0.293 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.790 0.190 -1.696 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.426 0.077 -2.865 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.518 0.533 -0.808 0.00 0.00 +0.093 C BRANCH 5 6 ATOM 6 C LIG 1 -2.192 -0.836 -0.490 0.00 0.00 +0.011 C ATOM 7 C LIG 1 -1.707 -1.971 -1.404 0.00 0.00 +0.005 C ATOM 8 C LIG 1 -2.543 -3.242 -1.226 0.00 0.00 +0.000 C ATOM 9 C LIG 1 -3.087 -3.424 0.191 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -2.196 -2.757 1.228 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.074 -1.248 0.995 0.00 0.00 +0.005 C ENDBRANCH 5 6 BRANCH 5 12 ATOM 12 C LIG 1 -2.083 1.693 0.051 0.00 0.00 +0.127 C BRANCH 12 14 ATOM 13 C LIG 1 -4.121 2.425 -1.124 0.00 0.00 +0.241 C ATOM 14 N LIG 1 -3.519 1.845 -0.037 0.00 0.00 -0.310 N ATOM 15 H LIG 1 -4.107 1.268 0.562 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -3.500 2.976 -2.025 0.00 0.00 -0.271 OA BRANCH 13 18 ATOM 17 C LIG 1 -6.234 2.510 -2.315 0.00 0.00 +0.019 C ATOM 18 C LIG 1 -5.616 2.310 -1.137 0.00 0.00 +0.021 C BRANCH 18 19 ATOM 19 C LIG 1 -6.368 2.050 0.143 0.00 0.00 +0.124 C BRANCH 19 20 ATOM 20 N LIG 1 -6.043 0.757 0.784 0.00 0.00 -0.298 NA ATOM 21 C LIG 1 -6.557 0.678 2.162 0.00 0.00 +0.090 C ATOM 22 C LIG 1 -8.068 0.503 2.248 0.00 0.00 +0.091 C ATOM 23 C LIG 1 -8.502 -0.689 1.423 0.00 0.00 +0.251 C ATOM 24 F LIG 1 -9.857 -0.760 1.409 0.00 0.00 -0.206 F ATOM 25 F LIG 1 -8.066 -1.829 2.020 0.00 0.00 -0.206 F ATOM 26 C LIG 1 -7.984 -0.638 0.002 0.00 0.00 +0.091 C ATOM 27 C LIG 1 -6.476 -0.415 0.002 0.00 0.00 +0.090 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 12 14 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 3 28 ATOM 28 C LIG 1 2.271 0.091 -1.298 0.00 0.00 +0.165 C BRANCH 28 29 ATOM 29 N LIG 1 2.905 -0.845 -2.229 0.00 0.00 -0.304 N ATOM 30 H LIG 1 2.777 -0.623 -3.212 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 2.924 -2.194 -1.931 0.00 0.00 +0.213 C ATOM 32 O LIG 1 2.602 -2.644 -0.837 0.00 0.00 -0.276 OA BRANCH 31 33 ATOM 33 C LIG 1 3.390 -3.045 -3.095 0.00 0.00 +0.092 C ATOM 34 C LIG 1 3.426 -4.523 -2.753 0.00 0.00 +0.013 C ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 C LIG 1 2.879 1.493 -1.376 0.00 0.00 +0.094 C BRANCH 35 36 ATOM 36 C LIG 1 4.124 1.581 -0.550 0.00 0.00 +0.082 A ATOM 37 S LIG 1 5.669 1.377 -1.265 0.00 0.00 -0.072 S ATOM 38 C LIG 1 6.410 1.600 0.274 0.00 0.00 +0.039 A ATOM 39 C LIG 1 5.416 1.823 1.226 0.00 0.00 +0.078 A ATOM 40 C LIG 1 5.800 2.033 2.564 0.00 0.00 +0.029 A ATOM 41 C LIG 1 7.156 2.016 2.913 0.00 0.00 +0.006 A ATOM 42 C LIG 1 8.148 1.793 1.951 0.00 0.00 -0.044 A ATOM 43 C LIG 1 7.774 1.581 0.612 0.00 0.00 +0.021 A ATOM 44 N LIG 1 4.117 1.813 0.744 0.00 0.00 -0.244 NA BRANCH 42 45 ATOM 45 C LIG 1 9.610 1.779 2.373 0.00 0.00 +0.013 C ATOM 46 C LIG 1 10.241 0.402 2.156 0.00 0.00 +0.012 C ATOM 47 C LIG 1 10.415 2.868 1.659 0.00 0.00 +0.012 C ENDBRANCH 42 45 ENDBRANCH 35 36 ENDBRANCH 28 35 ENDBRANCH 3 28 TORSDOF 13