REMARK Name = BDB050105 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.145 6.265 0.788 0.00 0.00 +0.109 C ATOM 2 C LIG 1 -3.803 4.925 0.999 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -3.417 3.887 0.159 0.00 0.00 -0.298 N ATOM 4 C LIG 1 -3.914 2.543 0.505 0.00 0.00 +0.131 C ATOM 5 C LIG 1 -3.610 1.458 -0.566 0.00 0.00 +0.107 C ATOM 6 N LIG 1 -3.539 2.092 -1.912 0.00 0.00 -0.303 NA ATOM 7 H LIG 1 -4.343 2.718 -1.984 0.00 0.00 +0.123 HD ATOM 8 C LIG 1 -2.318 2.933 -1.924 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -1.079 2.010 -1.905 0.00 0.00 +0.056 C ATOM 10 C LIG 1 -1.153 0.946 -0.826 0.00 0.00 -0.029 C ATOM 11 C LIG 1 -2.347 0.681 -0.246 0.00 0.00 +0.037 C ATOM 12 C LIG 1 -2.276 3.970 -0.763 0.00 0.00 +0.126 C ATOM 13 O LIG 1 -4.658 4.784 1.874 0.00 0.00 -0.276 OA ENDROOT BRANCH 10 14 ATOM 14 C LIG 1 0.119 0.278 -0.480 0.00 0.00 -0.021 A ATOM 15 C LIG 1 0.920 -0.288 -1.479 0.00 0.00 +0.008 A ATOM 16 C LIG 1 2.131 -0.912 -1.160 0.00 0.00 +0.004 A ATOM 17 C LIG 1 2.571 -0.971 0.167 0.00 0.00 -0.047 A ATOM 18 C LIG 1 1.778 -0.397 1.167 0.00 0.00 +0.004 A ATOM 19 C LIG 1 0.568 0.226 0.845 0.00 0.00 +0.008 A BRANCH 17 20 ATOM 20 C LIG 1 3.879 -1.637 0.514 0.00 0.00 +0.038 C BRANCH 20 21 ATOM 21 C LIG 1 4.968 -0.664 0.974 0.00 0.00 +0.046 C BRANCH 21 22 ATOM 22 C LIG 1 5.385 0.331 -0.110 0.00 0.00 +0.229 C BRANCH 22 23 ATOM 23 O LIG 1 6.445 1.164 0.362 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 7.737 0.748 0.205 0.00 0.00 +0.120 A ATOM 25 C LIG 1 8.695 1.645 0.688 0.00 0.00 +0.045 A ATOM 26 C LIG 1 10.059 1.356 0.598 0.00 0.00 +0.004 A ATOM 27 C LIG 1 10.475 0.162 0.018 0.00 0.00 +0.000 A ATOM 28 C LIG 1 9.527 -0.742 -0.461 0.00 0.00 +0.004 A ATOM 29 C LIG 1 8.161 -0.451 -0.367 0.00 0.00 +0.045 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 10 14 BRANCH 11 30 ATOM 30 C LIG 1 -2.532 -0.386 0.778 0.00 0.00 +0.245 C ATOM 31 N LIG 1 -2.580 -1.706 0.335 0.00 0.00 -0.290 N ATOM 32 O LIG 1 -2.657 -0.051 1.955 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.431 -2.098 -1.049 0.00 0.00 +0.077 C ATOM 34 C LIG 1 -3.478 -1.758 -2.080 0.00 0.00 +0.024 C ATOM 35 C LIG 1 -3.252 -3.186 -1.696 0.00 0.00 +0.024 C ENDBRANCH 31 33 BRANCH 31 36 ATOM 36 C LIG 1 -2.492 -2.765 1.347 0.00 0.00 +0.145 C BRANCH 36 37 ATOM 37 C LIG 1 -3.819 -3.439 1.641 0.00 0.00 -0.010 A ATOM 38 C LIG 1 -3.990 -4.841 1.623 0.00 0.00 +0.064 A ATOM 39 CL LIG 1 -2.656 -5.889 1.231 0.00 0.00 -0.082 Cl ATOM 40 C LIG 1 -5.248 -5.397 1.917 0.00 0.00 +0.060 A ATOM 41 CL LIG 1 -5.537 -7.100 1.902 0.00 0.00 -0.082 Cl ATOM 42 C LIG 1 -6.331 -4.573 2.239 0.00 0.00 +0.021 A ATOM 43 C LIG 1 -6.168 -3.195 2.276 0.00 0.00 +0.002 A ATOM 44 C LIG 1 -4.924 -2.635 1.992 0.00 0.00 +0.007 A ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 11 30 TORSDOF 10