REMARK Name = BDB050117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.446 -3.091 -2.174 0.00 0.00 +0.109 C ATOM 2 C LIG 1 -5.354 -2.123 -1.022 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -4.521 -2.476 0.035 0.00 0.00 -0.298 N ATOM 4 C LIG 1 -4.562 -1.615 1.226 0.00 0.00 +0.131 C ATOM 5 C LIG 1 -3.356 -1.825 2.168 0.00 0.00 +0.107 C ATOM 6 N LIG 1 -3.281 -3.261 2.557 0.00 0.00 -0.303 NA ATOM 7 H LIG 1 -2.513 -3.364 3.222 0.00 0.00 +0.123 HD ATOM 8 C LIG 1 -2.990 -4.037 1.337 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -1.587 -3.674 0.789 0.00 0.00 +0.056 C ATOM 10 C LIG 1 -1.186 -2.217 0.968 0.00 0.00 -0.029 C ATOM 11 C LIG 1 -2.055 -1.345 1.533 0.00 0.00 +0.037 C ATOM 12 C LIG 1 -4.114 -3.866 0.279 0.00 0.00 +0.126 C ATOM 13 O LIG 1 -5.980 -1.063 -1.050 0.00 0.00 -0.276 OA ENDROOT BRANCH 10 14 ATOM 14 C LIG 1 0.207 -1.898 0.583 0.00 0.00 -0.021 A ATOM 15 C LIG 1 1.079 -1.275 1.488 0.00 0.00 +0.012 A ATOM 16 C LIG 1 2.398 -0.973 1.129 0.00 0.00 +0.046 A ATOM 17 C LIG 1 2.871 -1.302 -0.139 0.00 0.00 +0.121 A ATOM 18 C LIG 1 2.021 -1.952 -1.034 0.00 0.00 +0.046 A ATOM 19 C LIG 1 0.702 -2.249 -0.679 0.00 0.00 +0.012 A BRANCH 17 20 ATOM 20 O LIG 1 4.130 -1.064 -0.614 0.00 0.00 -0.489 OA BRANCH 20 21 ATOM 21 C LIG 1 4.957 -0.187 0.160 0.00 0.00 +0.270 C BRANCH 21 22 ATOM 22 C LIG 1 6.240 0.091 -0.623 0.00 0.00 +0.270 C BRANCH 22 23 ATOM 23 O LIG 1 5.924 0.945 -1.734 0.00 0.00 -0.487 OA BRANCH 23 24 ATOM 24 C LIG 1 7.070 1.364 -2.358 0.00 0.00 +0.139 A ATOM 25 C LIG 1 7.588 2.642 -2.122 0.00 0.00 +0.083 A ATOM 26 CL LIG 1 6.850 3.718 -0.993 0.00 0.00 -0.080 Cl ATOM 27 C LIG 1 8.734 3.062 -2.800 0.00 0.00 +0.023 A ATOM 28 C LIG 1 9.351 2.211 -3.721 0.00 0.00 +0.002 A ATOM 29 C LIG 1 8.820 0.944 -3.970 0.00 0.00 +0.004 A ATOM 30 C LIG 1 7.674 0.522 -3.294 0.00 0.00 +0.047 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 10 14 BRANCH 11 31 ATOM 31 C LIG 1 -1.746 0.088 1.834 0.00 0.00 +0.245 C ATOM 32 N LIG 1 -1.567 0.995 0.793 0.00 0.00 -0.290 N ATOM 33 O LIG 1 -1.693 0.416 3.022 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -1.554 0.668 -0.613 0.00 0.00 +0.077 C ATOM 35 C LIG 1 -2.094 1.608 -1.667 0.00 0.00 +0.024 C ATOM 36 C LIG 1 -2.801 0.324 -1.377 0.00 0.00 +0.024 C ENDBRANCH 32 34 BRANCH 32 37 ATOM 37 C LIG 1 -1.095 2.336 1.161 0.00 0.00 +0.145 C BRANCH 37 38 ATOM 38 C LIG 1 -2.176 3.337 1.538 0.00 0.00 -0.010 A ATOM 39 C LIG 1 -1.824 4.639 1.960 0.00 0.00 +0.064 A ATOM 40 CL LIG 1 -0.148 5.095 2.042 0.00 0.00 -0.082 Cl ATOM 41 C LIG 1 -2.823 5.567 2.305 0.00 0.00 +0.060 A ATOM 42 CL LIG 1 -2.460 7.177 2.829 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 -4.171 5.211 2.229 0.00 0.00 +0.021 A ATOM 44 C LIG 1 -4.531 3.934 1.811 0.00 0.00 +0.002 A ATOM 45 C LIG 1 -3.544 3.009 1.470 0.00 0.00 +0.007 A ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 11 31 TORSDOF 10