REMARK Name = BDB021704 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.054 0.153 1.364 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -1.420 -1.128 0.936 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -2.695 -1.507 1.298 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -3.019 -1.119 2.170 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -0.651 -1.857 0.314 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -3.408 -2.628 0.822 0.00 0.00 +0.038 A ATOM 7 C LIG 1 -3.061 -3.325 -0.341 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -3.821 -4.424 -0.784 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -4.938 -4.821 -0.039 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -5.287 -4.116 1.106 0.00 0.00 +0.126 A ATOM 11 F LIG 1 -6.363 -4.493 1.808 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -4.540 -3.026 1.538 0.00 0.00 +0.061 A BRANCH 8 13 ATOM 13 C LIG 1 -3.414 -5.178 -2.025 0.00 0.00 +0.418 C ATOM 14 F LIG 1 -2.436 -6.091 -1.782 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -4.444 -5.875 -2.585 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -2.942 -4.367 -3.011 0.00 0.00 -0.166 F ENDBRANCH 8 13 ENDBRANCH 3 6 BRANCH 1 20 ATOM 17 N LIG 1 3.048 0.899 0.517 0.00 0.00 -0.300 NA ATOM 18 C LIG 1 2.214 0.377 -0.559 0.00 0.00 +0.086 C ATOM 19 C LIG 1 0.752 0.756 -0.303 0.00 0.00 +0.038 C ATOM 20 C LIG 1 0.349 0.594 1.174 0.00 0.00 +0.080 C ATOM 21 C LIG 1 1.351 -0.275 1.944 0.00 0.00 +0.038 C ATOM 22 C LIG 1 2.775 0.284 1.818 0.00 0.00 +0.086 C BRANCH 17 23 ATOM 23 C LIG 1 4.462 1.116 0.174 0.00 0.00 +0.054 C ATOM 24 C LIG 1 4.968 2.321 0.988 0.00 0.00 +0.024 C BRANCH 23 25 ATOM 25 C LIG 1 5.452 -0.059 0.362 0.00 0.00 +0.018 C BRANCH 25 27 ATOM 26 C LIG 1 5.235 -1.148 -1.935 0.00 0.00 +0.004 C ATOM 27 C LIG 1 5.166 -1.337 -0.428 0.00 0.00 -0.002 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 1 20 BRANCH 1 28 ATOM 28 C LIG 1 -2.027 1.214 1.661 0.00 0.00 +0.144 C BRANCH 28 29 ATOM 29 C LIG 1 -2.301 2.115 0.477 0.00 0.00 -0.026 A ATOM 30 C LIG 1 -1.899 3.462 0.507 0.00 0.00 +0.054 A ATOM 31 C LIG 1 -2.164 4.245 -0.596 0.00 0.00 +0.167 A ATOM 32 O LIG 1 -1.841 5.560 -0.730 0.00 0.00 -0.453 OA ATOM 33 C LIG 1 -2.341 5.827 -2.057 0.00 0.00 +0.466 C ATOM 34 O LIG 1 -2.965 4.683 -2.677 0.00 0.00 -0.453 OA ATOM 35 C LIG 1 -2.804 3.747 -1.704 0.00 0.00 +0.166 A ATOM 36 C LIG 1 -3.217 2.435 -1.773 0.00 0.00 +0.050 A ATOM 37 C LIG 1 -2.962 1.614 -0.669 0.00 0.00 +0.009 A ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 8