REMARK Name = BDB059885 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.347 1.701 -0.607 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -2.635 1.863 0.586 0.00 0.00 -0.296 N ATOM 3 C LIG 1 -1.425 2.696 0.514 0.00 0.00 +0.130 C ATOM 4 C LIG 1 -0.417 2.349 1.629 0.00 0.00 +0.090 C ATOM 5 C LIG 1 -1.112 2.385 3.001 0.00 0.00 +0.025 C ATOM 6 C LIG 1 -2.388 1.541 3.029 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -3.323 1.896 1.879 0.00 0.00 +0.108 C ATOM 8 O LIG 1 -3.064 2.277 -1.654 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 -6.652 -1.057 -0.785 0.00 0.00 +0.045 A ATOM 10 C LIG 1 -6.753 0.222 -1.377 0.00 0.00 +0.077 A ATOM 11 C LIG 1 -5.660 1.114 -1.296 0.00 0.00 +0.027 A ATOM 12 C LIG 1 -4.486 0.752 -0.634 0.00 0.00 +0.038 A ATOM 13 C LIG 1 -4.375 -0.520 -0.080 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -5.452 -1.410 -0.149 0.00 0.00 +0.024 A BRANCH 9 16 ATOM 15 C LIG 1 -7.858 -3.210 -0.295 0.00 0.00 +0.241 C ATOM 16 N LIG 1 -7.750 -1.952 -0.857 0.00 0.00 -0.281 N ATOM 17 H LIG 1 -8.556 -1.631 -1.385 0.00 0.00 +0.155 HD ATOM 18 O LIG 1 -7.029 -3.790 0.393 0.00 0.00 -0.271 OA BRANCH 15 20 ATOM 19 C LIG 1 -9.480 -5.058 -0.134 0.00 0.00 +0.013 C ATOM 20 C LIG 1 -9.174 -3.843 -0.611 0.00 0.00 +0.060 C ENDBRANCH 15 20 ENDBRANCH 9 16 BRANCH 10 21 ATOM 21 C LIG 1 -7.990 0.724 -2.080 0.00 0.00 +0.419 C ATOM 22 F LIG 1 -7.728 1.246 -3.309 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -8.616 1.710 -1.379 0.00 0.00 -0.166 F ATOM 24 F LIG 1 -8.941 -0.236 -2.287 0.00 0.00 -0.166 F ENDBRANCH 10 21 ENDBRANCH 1 12 BRANCH 4 25 ATOM 25 N LIG 1 0.138 1.008 1.419 0.00 0.00 -0.319 N ATOM 26 H LIG 1 -0.571 0.285 1.339 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 1.178 0.863 0.564 0.00 0.00 +0.159 A ATOM 28 S LIG 1 1.484 -0.671 -0.152 0.00 0.00 -0.046 S ATOM 29 C LIG 1 2.820 -0.015 -1.009 0.00 0.00 +0.067 A ATOM 30 C LIG 1 2.946 1.319 -0.680 0.00 0.00 +0.135 A ATOM 31 N LIG 1 2.004 1.816 0.205 0.00 0.00 -0.232 NA BRANCH 29 32 ATOM 32 S LIG 1 3.760 -1.028 -2.090 0.00 0.00 -0.107 S BRANCH 32 33 ATOM 33 C LIG 1 5.009 0.087 -2.787 0.00 0.00 +0.170 C BRANCH 33 34 ATOM 34 C LIG 1 6.094 0.417 -1.826 0.00 0.00 +0.206 A ATOM 35 O LIG 1 6.912 -0.609 -1.436 0.00 0.00 -0.443 OA ATOM 36 C LIG 1 7.801 -0.026 -0.570 0.00 0.00 +0.131 A ATOM 37 C LIG 1 7.476 1.312 -0.492 0.00 0.00 +0.156 A ATOM 38 N LIG 1 6.404 1.589 -1.302 0.00 0.00 -0.221 NA BRANCH 36 39 ATOM 39 C LIG 1 8.819 -0.916 0.085 0.00 0.00 +0.022 C ATOM 40 C LIG 1 10.030 -0.092 0.565 0.00 0.00 +0.019 C ATOM 41 C LIG 1 8.172 -1.611 1.297 0.00 0.00 +0.019 C ATOM 42 C LIG 1 9.323 -1.986 -0.905 0.00 0.00 +0.019 C ENDBRANCH 36 39 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 25 27 ENDBRANCH 4 25 TORSDOF 10