REMARK Name = BDB020643 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.651 -0.738 -0.790 0.00 0.00 +0.110 A ATOM 2 N LIG 1 -0.515 0.087 -0.824 0.00 0.00 -0.304 N ATOM 3 C LIG 1 -0.544 1.376 -1.341 0.00 0.00 +0.049 A ATOM 4 C LIG 1 -1.824 1.874 -1.222 0.00 0.00 +0.036 A ATOM 5 C LIG 1 -2.623 0.880 -0.594 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.666 1.910 -1.854 0.00 0.00 +0.039 A ATOM 7 C LIG 1 1.784 1.161 -1.812 0.00 0.00 +0.045 A ATOM 8 C LIG 1 -1.787 -0.194 -0.352 0.00 0.00 +0.101 A ATOM 9 C LIG 1 1.806 -0.211 -1.280 0.00 0.00 +0.000 A ATOM 10 C LIG 1 3.120 -0.937 -1.371 0.00 0.00 +0.048 C ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -4.029 0.924 -0.216 0.00 0.00 -0.016 A ATOM 12 C LIG 1 -4.806 -0.237 -0.153 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -6.160 -0.179 0.213 0.00 0.00 +0.024 A ATOM 14 C LIG 1 -6.788 1.037 0.514 0.00 0.00 +0.030 A ATOM 15 C LIG 1 -5.992 2.192 0.456 0.00 0.00 +0.024 A ATOM 16 C LIG 1 -4.639 2.142 0.094 0.00 0.00 +0.010 A BRANCH 14 17 ATOM 17 N LIG 1 -8.134 1.146 0.894 0.00 0.00 -0.326 N ATOM 18 C LIG 1 -8.849 -0.086 1.293 0.00 0.00 +0.133 C ATOM 19 C LIG 1 -10.224 0.277 1.875 0.00 0.00 +0.178 C ATOM 20 O LIG 1 -11.009 1.024 0.931 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 -10.332 2.245 0.589 0.00 0.00 +0.178 C ATOM 22 C LIG 1 -8.948 1.978 -0.027 0.00 0.00 +0.133 C ENDBRANCH 14 17 ENDBRANCH 5 11 BRANCH 7 23 ATOM 23 C LIG 1 3.009 1.827 -2.329 0.00 0.00 +0.245 C ATOM 24 N LIG 1 3.779 2.365 -1.333 0.00 0.00 -0.307 N ATOM 25 H LIG 1 3.468 2.304 -0.370 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 3.268 1.866 -3.524 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 5.048 3.007 -1.587 0.00 0.00 +0.145 C BRANCH 27 28 ATOM 28 C LIG 1 6.136 2.189 -0.958 0.00 0.00 +0.037 A ATOM 29 C LIG 1 6.391 2.484 0.491 0.00 0.00 +0.254 A ATOM 30 O LIG 1 5.715 3.292 1.121 0.00 0.00 -0.268 OA ATOM 31 N LIG 1 7.417 1.797 1.087 0.00 0.00 -0.326 N ATOM 32 H LIG 1 7.578 2.017 2.062 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 8.198 0.862 0.454 0.00 0.00 +0.016 A ATOM 34 C LIG 1 9.277 0.213 1.263 0.00 0.00 +0.063 C ATOM 35 C LIG 1 7.960 0.582 -0.835 0.00 0.00 +0.024 A ATOM 36 C LIG 1 6.901 1.259 -1.571 0.00 0.00 -0.039 A ATOM 37 C LIG 1 6.763 0.830 -3.006 0.00 0.00 +0.044 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 7 23 BRANCH 1 38 ATOM 38 N LIG 1 0.495 -2.034 -0.252 0.00 0.00 -0.313 N BRANCH 38 39 ATOM 39 C LIG 1 1.219 -2.481 0.977 0.00 0.00 +0.079 C ATOM 40 C LIG 1 0.453 -3.564 1.747 0.00 0.00 +0.050 C ATOM 41 C LIG 1 1.240 -4.029 2.970 0.00 0.00 +0.161 C ATOM 42 O LIG 1 2.186 -3.066 3.430 0.00 0.00 -0.380 OA ATOM 43 C LIG 1 1.661 -1.746 3.385 0.00 0.00 +0.161 C ATOM 44 C LIG 1 1.489 -1.301 1.938 0.00 0.00 +0.050 C ENDBRANCH 38 39 BRANCH 38 46 ATOM 45 C LIG 1 0.950 -3.946 -1.791 0.00 0.00 +0.024 C ATOM 46 C LIG 1 -0.099 -3.065 -1.132 0.00 0.00 +0.103 C ENDBRANCH 38 46 ENDBRANCH 1 38 TORSDOF 8