REMARK Name = BDB033679 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.567 0.570 -0.293 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.629 -0.421 0.050 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.119 -1.758 0.443 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.429 -1.810 1.944 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.175 -2.868 -0.008 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.800 -2.670 0.586 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.311 -1.265 0.374 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.922 -1.005 0.456 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.095 -1.890 0.698 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 -1.220 -1.201 0.623 0.00 0.00 +0.144 A ATOM 11 N LIG 1 -0.946 0.146 0.435 0.00 0.00 -0.322 N ATOM 12 C LIG 1 0.422 0.276 0.279 0.00 0.00 +0.070 A ATOM 13 C LIG 1 1.267 1.352 0.019 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.645 1.094 -0.052 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.199 -0.185 0.117 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.328 1.695 -0.717 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.923 1.232 0.432 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -1.690 2.255 1.558 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -2.794 3.320 1.595 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -2.998 3.967 0.217 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -3.168 2.958 -0.921 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -2.057 1.912 -0.936 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -4.084 2.749 2.153 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -5.148 2.625 1.573 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.960 2.362 3.437 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -4.844 2.003 3.666 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.856 1.111 -0.447 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.857 0.146 -0.113 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.590 -1.824 0.760 0.00 0.00 +0.214 C BRANCH 29 30 ATOM 30 C LIG 1 -3.506 -1.635 -0.438 0.00 0.00 +0.033 A ATOM 31 C LIG 1 -3.156 -2.157 -1.698 0.00 0.00 +0.126 A ATOM 32 C LIG 1 -3.998 -2.003 -2.806 0.00 0.00 +0.049 A ATOM 33 C LIG 1 -5.198 -1.307 -2.675 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -5.556 -0.793 -1.437 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -6.716 -0.137 -1.308 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -4.734 -0.957 -0.326 0.00 0.00 +0.048 A BRANCH 31 37 ATOM 37 O LIG 1 -2.013 -2.905 -1.797 0.00 0.00 -0.495 OA ATOM 38 C LIG 1 -1.093 -2.371 -2.750 0.00 0.00 +0.277 C ENDBRANCH 31 37 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 O LIG 1 -3.151 -1.300 1.968 0.00 0.00 -0.379 OA ATOM 40 H LIG 1 -2.550 -1.603 2.673 0.00 0.00 +0.211 HD ENDBRANCH 29 39 ENDBRANCH 10 29 TORSDOF 8