REMARK Name = BDB028967 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.630 -3.525 -3.826 0.00 0.00 +0.153 C ATOM 2 N LIG 1 1.323 -2.375 -3.005 0.00 0.00 -0.302 N ATOM 3 C LIG 1 2.393 -1.577 -2.582 0.00 0.00 +0.263 A ATOM 4 O LIG 1 3.564 -1.788 -2.883 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 1.976 -0.466 -1.753 0.00 0.00 +0.091 A ATOM 6 C LIG 1 2.664 0.590 -1.104 0.00 0.00 +0.014 A ATOM 7 C LIG 1 1.705 1.359 -0.465 0.00 0.00 +0.097 A ATOM 8 N LIG 1 0.473 0.809 -0.728 0.00 0.00 -0.322 N ATOM 9 C LIG 1 0.631 -0.315 -1.494 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -0.387 -1.107 -1.906 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 0.011 -2.099 -2.644 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 4.080 0.892 -1.046 0.00 0.00 -0.013 A ATOM 13 C LIG 1 4.975 -0.034 -0.495 0.00 0.00 +0.025 A ATOM 14 C LIG 1 6.353 0.240 -0.432 0.00 0.00 +0.080 A ATOM 15 C LIG 1 6.826 1.456 -0.947 0.00 0.00 +0.147 A ATOM 16 C LIG 1 5.924 2.376 -1.503 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 6.499 3.876 -2.143 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 4.560 2.104 -1.548 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 7.215 -0.802 0.202 0.00 0.00 +0.245 C ATOM 20 O LIG 1 6.737 -1.779 0.768 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 8.567 -0.630 0.151 0.00 0.00 -0.325 N ATOM 22 H LIG 1 8.966 0.226 -0.223 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 9.158 -1.284 0.644 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 8.166 1.768 -0.907 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 8.271 2.635 -1.347 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 -0.803 1.294 -0.222 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 -1.551 2.111 -1.255 0.00 0.00 +0.237 C ATOM 28 N LIG 1 -2.914 2.050 -1.351 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -3.245 2.462 -2.219 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -0.960 2.848 -2.053 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -3.912 1.474 -0.534 0.00 0.00 +0.054 A ATOM 32 C LIG 1 -5.172 1.219 -1.098 0.00 0.00 +0.065 A ATOM 33 CL LIG 1 -5.500 1.571 -2.760 0.00 0.00 -0.082 Cl ATOM 34 C LIG 1 -6.190 0.657 -0.335 0.00 0.00 +0.062 A ATOM 35 C LIG 1 -5.963 0.360 1.007 0.00 0.00 +0.146 A ATOM 36 F LIG 1 -6.979 -0.201 1.679 0.00 0.00 -0.204 F ATOM 37 C LIG 1 -4.731 0.619 1.636 0.00 0.00 +0.067 A ATOM 38 C LIG 1 -3.731 1.209 0.831 0.00 0.00 +0.050 A BRANCH 37 39 ATOM 39 N LIG 1 -4.460 0.401 2.991 0.00 0.00 -0.323 N ATOM 40 C LIG 1 -3.234 -0.367 3.325 0.00 0.00 +0.133 C ATOM 41 C LIG 1 -3.557 -1.861 3.487 0.00 0.00 +0.178 C ATOM 42 O LIG 1 -4.571 -2.072 4.482 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 -5.784 -1.392 4.111 0.00 0.00 +0.178 C ATOM 44 C LIG 1 -5.551 0.120 3.952 0.00 0.00 +0.133 C ENDBRANCH 37 39 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7