REMARK Name = BDB051122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.685 -0.679 -0.141 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.451 -1.246 -0.952 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.308 -0.312 0.736 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.163 0.549 1.604 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.982 0.004 -0.209 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -3.071 -1.019 -0.615 0.00 0.00 +0.137 C BRANCH 6 7 ATOM 7 O LIG 1 -2.757 -1.507 -1.931 0.00 0.00 -0.390 OA ATOM 8 H LIG 1 -3.481 -2.096 -2.207 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 -3.170 -2.237 0.314 0.00 0.00 +0.064 C BRANCH 9 10 ATOM 10 C LIG 1 -3.404 -1.980 1.809 0.00 0.00 +0.120 C BRANCH 10 12 ATOM 11 C LIG 1 -5.964 -2.068 1.579 0.00 0.00 +0.010 C ATOM 12 C LIG 1 -4.764 -1.383 2.240 0.00 0.00 +0.011 C ATOM 13 C LIG 1 -4.855 0.130 2.064 0.00 0.00 +0.010 C ENDBRANCH 10 12 BRANCH 10 14 ATOM 14 O LIG 1 -3.306 -3.258 2.461 0.00 0.00 -0.391 OA ATOM 15 H LIG 1 -2.393 -3.577 2.359 0.00 0.00 +0.210 HD ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 16 ATOM 16 C LIG 1 -1.845 1.209 -1.173 0.00 0.00 +0.028 C BRANCH 16 17 ATOM 17 C LIG 1 -3.090 2.126 -1.239 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -4.011 1.811 -2.433 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -3.430 2.230 -3.784 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -3.002 3.693 -3.791 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -2.065 4.011 -2.632 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -2.681 3.612 -1.293 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 5 16 ENDBRANCH 1 5 BRANCH 3 23 ATOM 23 C LIG 1 1.629 -1.080 0.568 0.00 0.00 +0.165 C BRANCH 23 24 ATOM 24 N LIG 1 2.624 -0.449 1.438 0.00 0.00 -0.302 N ATOM 25 H LIG 1 2.276 0.282 2.054 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.971 -0.710 1.332 0.00 0.00 +0.234 C ATOM 27 O LIG 1 4.410 -1.577 0.573 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 4.875 0.111 2.281 0.00 0.00 +0.161 C ATOM 29 N LIG 1 6.297 -0.312 2.134 0.00 0.00 -0.332 N ATOM 30 H LIG 1 6.380 -1.183 1.603 0.00 0.00 +0.147 HD ATOM 31 C LIG 1 6.878 0.742 1.389 0.00 0.00 +0.031 A ATOM 32 C LIG 1 6.070 1.872 1.296 0.00 0.00 -0.024 A ATOM 33 C LIG 1 6.496 3.015 0.641 0.00 0.00 +0.005 A ATOM 34 C LIG 1 7.769 3.008 0.066 0.00 0.00 +0.000 A ATOM 35 C LIG 1 8.590 1.874 0.165 0.00 0.00 +0.002 A ATOM 36 C LIG 1 8.147 0.732 0.838 0.00 0.00 +0.023 A ATOM 37 C LIG 1 4.785 1.628 2.007 0.00 0.00 +0.068 C ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 38 ATOM 38 C LIG 1 1.429 -2.574 0.895 0.00 0.00 +0.086 C BRANCH 38 39 ATOM 39 C LIG 1 1.728 -3.439 -0.281 0.00 0.00 +0.038 A ATOM 40 N LIG 1 2.998 -3.579 -0.788 0.00 0.00 -0.348 N ATOM 41 H LIG 1 3.833 -3.108 -0.444 0.00 0.00 +0.166 HD ATOM 42 C LIG 1 2.919 -4.410 -1.867 0.00 0.00 +0.196 A ATOM 43 N LIG 1 1.687 -4.820 -2.070 0.00 0.00 -0.244 NA ATOM 44 C LIG 1 0.939 -4.229 -1.087 0.00 0.00 +0.133 A ENDBRANCH 38 39 ENDBRANCH 23 38 ENDBRANCH 3 23 TORSDOF 14