REMARK Name = BDB050111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.405 3.663 3.265 0.00 0.00 +0.109 C ATOM 2 C LIG 1 -3.870 3.222 1.900 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -2.944 3.276 0.864 0.00 0.00 -0.298 N ATOM 4 C LIG 1 -3.450 3.006 -0.492 0.00 0.00 +0.131 C ATOM 5 C LIG 1 -2.323 2.689 -1.505 0.00 0.00 +0.107 C ATOM 6 N LIG 1 -1.324 3.796 -1.511 0.00 0.00 -0.303 NA ATOM 7 H LIG 1 -1.818 4.672 -1.675 0.00 0.00 +0.123 HD ATOM 8 C LIG 1 -0.686 3.830 -0.182 0.00 0.00 +0.076 C ATOM 9 C LIG 1 0.142 2.536 0.031 0.00 0.00 +0.056 C ATOM 10 C LIG 1 -0.500 1.272 -0.517 0.00 0.00 -0.029 C ATOM 11 C LIG 1 -1.679 1.355 -1.176 0.00 0.00 +0.037 C ATOM 12 C LIG 1 -1.720 4.085 0.949 0.00 0.00 +0.126 C ATOM 13 O LIG 1 -5.023 2.825 1.735 0.00 0.00 -0.276 OA ENDROOT BRANCH 10 14 ATOM 14 C LIG 1 0.276 0.025 -0.341 0.00 0.00 -0.021 A ATOM 15 C LIG 1 0.609 -0.768 -1.447 0.00 0.00 +0.008 A ATOM 16 C LIG 1 1.335 -1.951 -1.287 0.00 0.00 +0.004 A ATOM 17 C LIG 1 1.757 -2.360 -0.017 0.00 0.00 -0.047 A ATOM 18 C LIG 1 1.441 -1.563 1.089 0.00 0.00 +0.004 A ATOM 19 C LIG 1 0.713 -0.379 0.928 0.00 0.00 +0.008 A BRANCH 17 20 ATOM 20 C LIG 1 2.552 -3.631 0.149 0.00 0.00 +0.038 C BRANCH 20 21 ATOM 21 C LIG 1 4.005 -3.402 0.567 0.00 0.00 +0.046 C BRANCH 21 22 ATOM 22 C LIG 1 4.801 -2.580 -0.446 0.00 0.00 +0.229 C BRANCH 22 23 ATOM 23 O LIG 1 6.171 -2.554 -0.012 0.00 0.00 -0.489 OA BRANCH 23 24 ATOM 24 C LIG 1 6.774 -1.373 -0.369 0.00 0.00 +0.157 A ATOM 25 C LIG 1 6.821 -0.312 0.546 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 6.104 -0.438 2.116 0.00 0.00 -0.080 Cl ATOM 27 C LIG 1 7.455 0.888 0.204 0.00 0.00 +0.027 A ATOM 28 C LIG 1 8.051 1.045 -1.054 0.00 0.00 -0.047 A ATOM 29 C LIG 1 8.754 2.320 -1.415 0.00 0.00 +0.044 C ATOM 30 C LIG 1 8.032 -0.032 -1.953 0.00 0.00 +0.027 A ATOM 31 C LIG 1 7.402 -1.234 -1.612 0.00 0.00 +0.084 A ATOM 32 CL LIG 1 7.441 -2.526 -2.758 0.00 0.00 -0.080 Cl ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 10 14 BRANCH 11 33 ATOM 33 C LIG 1 -2.371 0.185 -1.798 0.00 0.00 +0.245 C ATOM 34 N LIG 1 -3.031 -0.738 -0.977 0.00 0.00 -0.290 N ATOM 35 O LIG 1 -2.352 0.115 -3.029 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -3.381 -2.020 -1.575 0.00 0.00 +0.077 C ATOM 37 C LIG 1 -4.173 -2.131 -2.858 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -4.791 -2.563 -1.570 0.00 0.00 +0.024 C ENDBRANCH 34 36 BRANCH 34 39 ATOM 39 C LIG 1 -2.923 -0.711 0.493 0.00 0.00 +0.145 C BRANCH 39 40 ATOM 40 C LIG 1 -4.092 -1.310 1.246 0.00 0.00 -0.010 A ATOM 41 C LIG 1 -4.060 -2.589 1.838 0.00 0.00 +0.064 A ATOM 42 CL LIG 1 -2.627 -3.566 1.736 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 -5.196 -3.079 2.506 0.00 0.00 +0.060 A ATOM 44 CL LIG 1 -5.241 -4.645 3.247 0.00 0.00 -0.082 Cl ATOM 45 C LIG 1 -6.355 -2.303 2.592 0.00 0.00 +0.021 A ATOM 46 C LIG 1 -6.392 -1.039 2.013 0.00 0.00 +0.002 A ATOM 47 C LIG 1 -5.273 -0.550 1.345 0.00 0.00 +0.007 A ENDBRANCH 39 40 ENDBRANCH 34 39 ENDBRANCH 11 33 TORSDOF 10