REMARK Name = BDB005812 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.770 0.422 -0.061 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.556 0.325 -0.444 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.245 1.375 0.141 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -0.280 1.990 0.940 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -0.608 3.077 1.748 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -1.925 3.480 1.687 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.879 2.913 0.905 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -2.559 1.860 0.105 0.00 0.00 +0.099 A ATOM 9 N LIG 1 0.942 1.395 0.797 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 5.702 1.179 -0.683 0.00 0.00 +0.403 C ATOM 11 N LIG 1 4.428 0.643 -0.606 0.00 0.00 -0.264 N ATOM 12 C LIG 1 3.864 0.161 0.660 0.00 0.00 +0.133 C ATOM 13 C LIG 1 2.759 -0.894 0.436 0.00 0.00 +0.091 C ATOM 14 C LIG 1 2.168 -1.386 1.760 0.00 0.00 +0.029 C ATOM 15 N LIG 1 1.714 -0.439 -0.540 0.00 0.00 -0.292 N ATOM 16 C LIG 1 2.321 0.014 -1.834 0.00 0.00 +0.091 C ATOM 17 C LIG 1 2.804 -1.193 -2.643 0.00 0.00 +0.029 C ATOM 18 C LIG 1 3.452 1.047 -1.615 0.00 0.00 +0.133 C ATOM 19 O LIG 1 6.123 1.800 -1.652 0.00 0.00 -0.226 OA BRANCH 10 20 ATOM 20 O LIG 1 6.441 0.931 0.432 0.00 0.00 -0.451 OA BRANCH 20 22 ATOM 21 C LIG 1 8.454 1.119 1.701 0.00 0.00 +0.048 C ATOM 22 C LIG 1 7.767 1.469 0.396 0.00 0.00 +0.230 C ENDBRANCH 20 22 ENDBRANCH 10 20 ENDBRANCH 1 15 BRANCH 6 23 ATOM 23 C LIG 1 -2.384 4.615 2.505 0.00 0.00 +0.201 A ATOM 24 N LIG 1 -3.663 5.005 2.424 0.00 0.00 -0.270 N ATOM 25 H LIG 1 -4.382 4.604 1.845 0.00 0.00 +0.174 HD ATOM 26 C LIG 1 -3.806 6.043 3.258 0.00 0.00 +0.440 A ATOM 27 O LIG 1 -4.833 6.670 3.456 0.00 0.00 -0.221 OA ATOM 28 O LIG 1 -2.593 6.286 3.858 0.00 0.00 -0.295 OA ATOM 29 N LIG 1 -1.679 5.316 3.329 0.00 0.00 -0.053 NA ENDBRANCH 6 23 BRANCH 8 30 ATOM 30 C LIG 1 -3.631 1.373 -0.743 0.00 0.00 +0.022 A ATOM 31 C LIG 1 -3.661 1.637 -2.120 0.00 0.00 +0.033 A ATOM 32 C LIG 1 -4.711 1.152 -2.894 0.00 0.00 +0.060 A ATOM 33 CL LIG 1 -4.753 1.445 -4.584 0.00 0.00 -0.082 Cl ATOM 34 C LIG 1 -5.711 0.423 -2.272 0.00 0.00 +0.130 A ATOM 35 N LIG 1 -5.730 0.158 -0.945 0.00 0.00 -0.261 NA ATOM 36 C LIG 1 -4.701 0.651 -0.214 0.00 0.00 +0.120 A ENDBRANCH 8 30 BRANCH 2 37 ATOM 37 C LIG 1 -1.089 -0.750 -1.263 0.00 0.00 +0.128 C BRANCH 37 38 ATOM 38 C LIG 1 -1.144 -2.131 -0.575 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -1.700 -3.194 -1.547 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -3.200 -3.410 -1.367 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -3.551 -3.896 0.051 0.00 0.00 -0.014 C ATOM 42 C LIG 1 -3.720 -5.415 0.096 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -2.518 -3.447 1.100 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -1.933 -2.085 0.748 0.00 0.00 +0.005 C ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 7