REMARK Name = BDB050118 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.881 -2.082 -5.003 0.00 0.00 +0.109 C ATOM 2 C LIG 1 -3.226 -3.081 -4.082 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -3.244 -2.793 -2.721 0.00 0.00 -0.298 N ATOM 4 C LIG 1 -3.600 -1.462 -2.200 0.00 0.00 +0.131 C ATOM 5 C LIG 1 -3.695 -1.393 -0.648 0.00 0.00 +0.107 C ATOM 6 N LIG 1 -4.059 -2.726 -0.099 0.00 0.00 -0.303 NA ATOM 7 H LIG 1 -4.832 -3.085 -0.665 0.00 0.00 +0.123 HD ATOM 8 C LIG 1 -2.899 -3.619 -0.340 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -1.724 -3.168 0.559 0.00 0.00 +0.056 C ATOM 10 C LIG 1 -1.462 -1.675 0.485 0.00 0.00 -0.029 C ATOM 11 C LIG 1 -2.411 -0.866 -0.039 0.00 0.00 +0.037 C ATOM 12 C LIG 1 -2.479 -3.682 -1.838 0.00 0.00 +0.126 C ATOM 13 O LIG 1 -2.720 -4.107 -4.536 0.00 0.00 -0.276 OA ENDROOT BRANCH 10 14 ATOM 14 C LIG 1 -0.148 -1.224 0.986 0.00 0.00 -0.021 A ATOM 15 C LIG 1 0.284 -1.568 2.271 0.00 0.00 +0.012 A ATOM 16 C LIG 1 1.530 -1.139 2.741 0.00 0.00 +0.046 A ATOM 17 C LIG 1 2.377 -0.382 1.931 0.00 0.00 +0.121 A ATOM 18 C LIG 1 1.961 -0.046 0.646 0.00 0.00 +0.046 A ATOM 19 C LIG 1 0.713 -0.474 0.175 0.00 0.00 +0.012 A BRANCH 17 20 ATOM 20 O LIG 1 3.554 -0.017 2.520 0.00 0.00 -0.489 OA BRANCH 20 21 ATOM 21 C LIG 1 4.632 0.398 1.680 0.00 0.00 +0.270 C BRANCH 21 22 ATOM 22 C LIG 1 5.366 -0.802 1.080 0.00 0.00 +0.270 C BRANCH 22 23 ATOM 23 O LIG 1 6.475 -0.387 0.280 0.00 0.00 -0.489 OA BRANCH 23 24 ATOM 24 C LIG 1 6.235 0.037 -0.997 0.00 0.00 +0.122 A ATOM 25 C LIG 1 5.081 -0.201 -1.740 0.00 0.00 +0.065 A ATOM 26 C LIG 1 4.976 0.304 -3.039 0.00 0.00 +0.044 A ATOM 27 CL LIG 1 3.540 0.018 -3.945 0.00 0.00 -0.083 Cl ATOM 28 C LIG 1 6.016 1.034 -3.608 0.00 0.00 +0.020 A ATOM 29 C LIG 1 7.179 1.258 -2.875 0.00 0.00 +0.005 A ATOM 30 C LIG 1 7.285 0.757 -1.576 0.00 0.00 +0.046 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 -2.269 0.615 -0.110 0.00 0.00 +0.245 C ATOM 32 N LIG 1 -2.728 1.352 0.983 0.00 0.00 -0.290 N ATOM 33 O LIG 1 -1.800 1.113 -1.132 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -3.529 0.785 2.047 0.00 0.00 +0.077 C ATOM 35 C LIG 1 -3.573 1.366 3.440 0.00 0.00 +0.024 C ATOM 36 C LIG 1 -2.911 0.047 3.204 0.00 0.00 +0.024 C ENDBRANCH 32 34 BRANCH 32 37 ATOM 37 C LIG 1 -2.693 2.814 0.865 0.00 0.00 +0.145 C BRANCH 37 38 ATOM 38 C LIG 1 -1.415 3.483 1.346 0.00 0.00 -0.010 A ATOM 39 C LIG 1 -1.249 4.880 1.219 0.00 0.00 +0.064 A ATOM 40 CL LIG 1 -2.522 5.839 0.525 0.00 0.00 -0.082 Cl ATOM 41 C LIG 1 -0.065 5.496 1.661 0.00 0.00 +0.060 A ATOM 42 CL LIG 1 0.202 7.202 1.535 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 0.956 4.734 2.233 0.00 0.00 +0.021 A ATOM 44 C LIG 1 0.801 3.360 2.370 0.00 0.00 +0.002 A ATOM 45 C LIG 1 -0.372 2.744 1.933 0.00 0.00 +0.007 A ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 11 31 TORSDOF 10