REMARK Name = BDB000174 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.794 0.678 -0.133 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.170 0.441 1.107 0.00 0.00 -0.285 N ATOM 3 C LIG 1 -1.043 -0.373 1.108 0.00 0.00 +0.166 C ATOM 4 C LIG 1 -2.139 0.646 0.853 0.00 0.00 +0.078 C ATOM 5 C LIG 1 -1.657 1.883 1.642 0.00 0.00 +0.193 C ATOM 6 C LIG 1 -0.147 1.631 1.887 0.00 0.00 +0.153 C ATOM 7 O LIG 1 0.283 0.317 -1.193 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.974 -1.680 0.289 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -2.099 -1.990 -0.445 0.00 0.00 -0.307 N ATOM 10 H LIG 1 -2.722 -1.236 -0.704 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 0.000 -2.432 0.354 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.114 -3.140 -1.340 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.547 -3.551 -1.653 0.00 0.00 -0.024 A ATOM 14 C LIG 1 -3.944 -3.899 -2.960 0.00 0.00 -0.042 A ATOM 15 C LIG 1 -5.276 -4.274 -3.205 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -6.201 -4.339 -2.165 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -5.806 -4.035 -0.867 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -2.985 -3.838 -4.124 0.00 0.00 +0.035 C ATOM 19 C LIG 1 -1.525 -3.862 -3.685 0.00 0.00 +0.007 C ATOM 20 C LIG 1 -4.488 -3.652 -0.612 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -1.290 -2.821 -2.601 0.00 0.00 +0.027 C ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 22 ATOM 22 C LIG 1 2.234 1.269 -0.040 0.00 0.00 +0.164 C BRANCH 22 24 ATOM 23 C LIG 1 3.372 0.004 1.768 0.00 0.00 +0.230 C ATOM 24 N LIG 1 3.088 0.171 0.425 0.00 0.00 -0.302 N ATOM 25 H LIG 1 3.108 -0.660 -0.156 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 3.032 0.810 2.635 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 4.129 -1.307 2.093 0.00 0.00 +0.137 C ATOM 28 C LIG 1 3.095 -2.392 2.378 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 5.805 -2.204 3.645 0.00 0.00 +0.101 C ATOM 30 N LIG 1 5.058 -1.039 3.207 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 4.524 -0.637 3.982 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 22 24 BRANCH 22 32 ATOM 32 C LIG 1 2.781 1.919 -1.351 0.00 0.00 -0.011 C ATOM 33 C LIG 1 2.980 0.918 -2.505 0.00 0.00 +0.013 C ATOM 34 C LIG 1 1.831 3.043 -1.814 0.00 0.00 +0.013 C ATOM 35 C LIG 1 4.154 2.565 -1.049 0.00 0.00 +0.013 C ENDBRANCH 22 32 ENDBRANCH 1 22 BRANCH 5 36 ATOM 36 O LIG 1 -1.890 3.025 0.818 0.00 0.00 -0.487 OA BRANCH 36 37 ATOM 37 C LIG 1 -1.758 4.269 1.366 0.00 0.00 +0.121 A ATOM 38 C LIG 1 -1.903 5.320 0.455 0.00 0.00 +0.045 A ATOM 39 C LIG 1 -1.780 6.647 0.870 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -1.514 6.932 2.207 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -1.372 5.890 3.122 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -1.494 4.560 2.705 0.00 0.00 +0.045 A ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 9