REMARK Name = BDB056690 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.847 -0.547 -1.365 0.00 0.00 +0.136 C ATOM 2 N LIG 1 -0.866 0.188 -0.699 0.00 0.00 -0.230 N ATOM 3 C LIG 1 -0.415 -0.046 0.587 0.00 0.00 +0.311 C ATOM 4 N LIG 1 0.950 0.030 0.814 0.00 0.00 -0.283 N ATOM 5 C LIG 1 1.940 -0.557 -0.093 0.00 0.00 +0.124 C ATOM 6 C LIG 1 3.069 -1.286 0.663 0.00 0.00 +0.103 C ATOM 7 N LIG 1 3.789 -0.449 1.649 0.00 0.00 -0.299 NA ATOM 8 C LIG 1 2.885 0.550 2.272 0.00 0.00 +0.103 C ATOM 9 C LIG 1 1.394 0.180 2.201 0.00 0.00 +0.124 C ATOM 10 O LIG 1 -1.197 -0.188 1.530 0.00 0.00 -0.252 OA ATOM 11 C LIG 1 -0.252 1.043 -1.695 0.00 0.00 +0.143 C ATOM 12 C LIG 1 -1.266 0.985 -2.872 0.00 0.00 +0.162 C ATOM 13 N LIG 1 -2.074 -0.242 -2.609 0.00 0.00 -0.258 NA ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 0.167 2.419 -1.211 0.00 0.00 -0.024 A ATOM 15 C LIG 1 -0.604 3.148 -0.289 0.00 0.00 +0.007 A ATOM 16 C LIG 1 -0.201 4.416 0.135 0.00 0.00 +0.020 A ATOM 17 C LIG 1 0.977 4.968 -0.358 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 1.478 6.528 0.168 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 1.754 4.266 -1.276 0.00 0.00 +0.020 A ATOM 20 C LIG 1 1.349 2.999 -1.703 0.00 0.00 +0.007 A ENDBRANCH 11 14 BRANCH 12 21 ATOM 21 C LIG 1 -2.143 2.209 -3.093 0.00 0.00 -0.021 A ATOM 22 C LIG 1 -1.688 3.250 -3.921 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -2.455 4.402 -4.108 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.687 4.524 -3.472 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -4.630 5.945 -3.698 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -4.160 3.502 -2.653 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -3.391 2.351 -2.466 0.00 0.00 +0.007 A ENDBRANCH 12 21 BRANCH 1 29 ATOM 28 C LIG 1 -3.651 -1.450 0.095 0.00 0.00 +0.131 A ATOM 29 C LIG 1 -2.531 -1.665 -0.708 0.00 0.00 +0.057 A ATOM 30 C LIG 1 -2.050 -2.955 -0.931 0.00 0.00 +0.015 A ATOM 31 C LIG 1 -2.685 -4.047 -0.333 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -3.818 -3.873 0.482 0.00 0.00 -0.038 A ATOM 33 C LIG 1 -4.291 -2.554 0.673 0.00 0.00 +0.050 A BRANCH 32 34 ATOM 34 C LIG 1 -4.551 -5.054 1.145 0.00 0.00 -0.013 C ATOM 35 C LIG 1 -3.904 -6.429 0.862 0.00 0.00 +0.015 C ATOM 36 C LIG 1 -4.563 -4.865 2.678 0.00 0.00 +0.015 C ATOM 37 C LIG 1 -6.004 -5.119 0.629 0.00 0.00 +0.015 C ENDBRANCH 32 34 BRANCH 28 38 ATOM 38 O LIG 1 -4.107 -0.166 0.233 0.00 0.00 -0.492 OA BRANCH 38 40 ATOM 39 C LIG 1 -4.501 1.680 1.687 0.00 0.00 +0.048 C ATOM 40 C LIG 1 -4.549 0.169 1.551 0.00 0.00 +0.226 C ENDBRANCH 38 40 ENDBRANCH 28 38 ENDBRANCH 1 29 BRANCH 7 41 ATOM 41 C LIG 1 4.972 0.187 1.042 0.00 0.00 +0.084 C BRANCH 41 42 ATOM 42 C LIG 1 5.870 0.880 2.076 0.00 0.00 +0.016 C BRANCH 42 43 ATOM 43 C LIG 1 7.093 1.582 1.467 0.00 0.00 +0.010 C BRANCH 43 44 ATOM 44 C LIG 1 8.115 0.639 0.830 0.00 0.00 +0.098 C BRANCH 44 45 ATOM 45 C LIG 1 7.854 0.340 -0.633 0.00 0.00 +0.235 C ATOM 46 N LIG 1 8.730 -0.581 -1.164 0.00 0.00 -0.197 N ATOM 47 H LIG 1 9.655 -0.727 -0.773 0.00 0.00 +0.182 HD ATOM 48 O LIG 1 6.960 0.848 -1.305 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 O LIG 1 8.609 -0.785 -2.560 0.00 0.00 -0.295 OA ATOM 50 H LIG 1 7.857 -0.198 -2.797 0.00 0.00 +0.241 HD ENDBRANCH 46 49 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 7 41 TORSDOF 12