REMARK Name = BDB006530 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.324 -2.274 -3.999 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.554 -1.201 -2.990 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.225 -0.958 -1.817 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.339 0.132 -1.150 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.192 0.616 0.059 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.324 -0.013 0.590 0.00 0.00 +0.015 A ATOM 7 C LIG 1 1.918 -1.091 -0.069 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -1.433 0.540 -1.895 0.00 0.00 -0.339 N ATOM 9 C LIG 1 1.366 -1.577 -1.262 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -1.566 -0.253 -3.020 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.652 -0.065 -4.024 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 3.124 -1.775 0.474 0.00 0.00 +0.245 C ATOM 13 N LIG 1 3.983 -0.998 1.222 0.00 0.00 -0.305 N ATOM 14 H LIG 1 3.855 0.004 1.238 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 3.332 -2.957 0.223 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 5.221 -1.535 1.764 0.00 0.00 +0.102 C ATOM 17 C LIG 1 4.951 -2.406 2.996 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 6.189 -0.400 2.018 0.00 0.00 -0.009 A ATOM 19 C LIG 1 7.083 0.000 1.011 0.00 0.00 +0.012 A ATOM 20 C LIG 1 7.973 1.071 1.191 0.00 0.00 -0.026 A ATOM 21 C LIG 1 7.886 1.704 2.433 0.00 0.00 +0.114 A ATOM 22 N LIG 1 7.033 1.371 3.431 0.00 0.00 -0.263 NA ATOM 23 C LIG 1 6.207 0.330 3.199 0.00 0.00 +0.116 A BRANCH 20 24 ATOM 24 C LIG 1 8.966 1.542 0.147 0.00 0.00 +0.021 C ATOM 25 C LIG 1 9.651 0.565 -0.778 0.00 0.00 +0.009 C ATOM 26 C LIG 1 8.625 1.516 -1.324 0.00 0.00 +0.009 C ENDBRANCH 20 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 27 ATOM 27 C LIG 1 -2.287 1.682 -1.561 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 -3.632 1.277 -1.004 0.00 0.00 -0.028 A ATOM 29 C LIG 1 -3.746 0.370 0.058 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -5.000 0.033 0.578 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -6.171 0.602 0.060 0.00 0.00 -0.017 A ATOM 32 C LIG 1 -6.054 1.516 -0.996 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -4.801 1.855 -1.518 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 -7.490 0.238 0.600 0.00 0.00 -0.004 A ATOM 35 C LIG 1 -7.921 0.590 1.895 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -9.157 0.142 2.390 0.00 0.00 +0.015 A ATOM 37 C LIG 1 -9.993 -0.633 1.589 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -9.596 -0.970 0.298 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -8.357 -0.543 -0.189 0.00 0.00 +0.009 A BRANCH 35 40 ATOM 40 C LIG 1 -7.114 1.423 2.806 0.00 0.00 +0.337 C ATOM 41 O LIG 1 -6.874 1.173 3.973 0.00 0.00 -0.245 OA BRANCH 40 42 ATOM 42 O LIG 1 -6.737 2.577 2.231 0.00 0.00 -0.477 OA ATOM 43 H LIG 1 -6.232 3.041 2.929 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 35 40 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 9