REMARK Name = BDB050116 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.632 6.048 0.813 0.00 0.00 +0.109 C ATOM 2 C LIG 1 -0.579 5.334 1.359 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -1.386 4.681 0.443 0.00 0.00 -0.298 N ATOM 4 C LIG 1 -2.612 4.036 0.941 0.00 0.00 +0.131 C ATOM 5 C LIG 1 -3.129 2.912 -0.002 0.00 0.00 +0.107 C ATOM 6 N LIG 1 -3.309 3.442 -1.382 0.00 0.00 -0.303 NA ATOM 7 H LIG 1 -3.662 2.695 -1.978 0.00 0.00 +0.123 HD ATOM 8 C LIG 1 -1.979 3.869 -1.878 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -1.024 2.652 -2.006 0.00 0.00 +0.056 C ATOM 10 C LIG 1 -1.153 1.636 -0.885 0.00 0.00 -0.029 C ATOM 11 C LIG 1 -2.172 1.741 -0.002 0.00 0.00 +0.037 C ATOM 12 C LIG 1 -1.378 4.993 -0.992 0.00 0.00 +0.126 C ATOM 13 O LIG 1 -0.793 5.341 2.571 0.00 0.00 -0.276 OA ENDROOT BRANCH 10 14 ATOM 14 C LIG 1 -0.094 0.608 -0.812 0.00 0.00 -0.021 A ATOM 15 C LIG 1 0.225 -0.186 -1.918 0.00 0.00 +0.012 A ATOM 16 C LIG 1 1.262 -1.118 -1.846 0.00 0.00 +0.046 A ATOM 17 C LIG 1 2.011 -1.264 -0.677 0.00 0.00 +0.121 A ATOM 18 C LIG 1 1.704 -0.475 0.430 0.00 0.00 +0.046 A ATOM 19 C LIG 1 0.665 0.458 0.359 0.00 0.00 +0.012 A BRANCH 17 20 ATOM 20 O LIG 1 3.007 -2.198 -0.751 0.00 0.00 -0.489 OA BRANCH 20 21 ATOM 21 C LIG 1 3.850 -2.337 0.394 0.00 0.00 +0.270 C BRANCH 21 22 ATOM 22 C LIG 1 4.925 -3.377 0.081 0.00 0.00 +0.270 C BRANCH 22 23 ATOM 23 O LIG 1 5.795 -3.587 1.192 0.00 0.00 -0.489 OA BRANCH 23 24 ATOM 24 C LIG 1 6.860 -2.748 1.365 0.00 0.00 +0.121 A ATOM 25 C LIG 1 7.654 -3.046 2.477 0.00 0.00 +0.045 A ATOM 26 C LIG 1 8.768 -2.265 2.787 0.00 0.00 +0.004 A ATOM 27 C LIG 1 9.097 -1.176 1.982 0.00 0.00 +0.000 A ATOM 28 C LIG 1 8.317 -0.877 0.867 0.00 0.00 +0.004 A ATOM 29 C LIG 1 7.199 -1.659 0.561 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 -2.411 0.732 1.069 0.00 0.00 +0.245 C ATOM 31 N LIG 1 -3.030 -0.467 0.682 0.00 0.00 -0.290 N ATOM 32 O LIG 1 -2.076 1.002 2.220 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -3.268 -1.441 1.731 0.00 0.00 +0.077 C ATOM 34 C LIG 1 -2.116 -2.022 2.518 0.00 0.00 +0.024 C ATOM 35 C LIG 1 -2.884 -2.898 1.583 0.00 0.00 +0.024 C ENDBRANCH 31 33 BRANCH 31 36 ATOM 36 C LIG 1 -3.886 -0.499 -0.517 0.00 0.00 +0.145 C BRANCH 36 37 ATOM 37 C LIG 1 -4.555 -1.809 -0.869 0.00 0.00 -0.010 A ATOM 38 C LIG 1 -4.026 -2.720 -1.808 0.00 0.00 +0.064 A ATOM 39 CL LIG 1 -2.548 -2.358 -2.647 0.00 0.00 -0.082 Cl ATOM 40 C LIG 1 -4.707 -3.923 -2.076 0.00 0.00 +0.060 A ATOM 41 CL LIG 1 -4.129 -5.084 -3.227 0.00 0.00 -0.082 Cl ATOM 42 C LIG 1 -5.904 -4.224 -1.417 0.00 0.00 +0.021 A ATOM 43 C LIG 1 -6.436 -3.329 -0.491 0.00 0.00 +0.002 A ATOM 44 C LIG 1 -5.770 -2.134 -0.223 0.00 0.00 +0.007 A ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 11 30 TORSDOF 10