REMARK Name = BDB008204 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.701 0.511 1.702 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 3.622 -1.048 1.640 0.00 0.00 +0.237 C ATOM 3 N LIG 1 2.923 0.009 1.082 0.00 0.00 -0.302 N ATOM 4 H LIG 1 2.960 0.090 0.073 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 3.352 -1.462 2.774 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 4.780 -1.686 0.729 0.00 0.00 +0.111 C ATOM 7 C LIG 1 4.503 -1.824 -0.799 0.00 0.00 +0.035 C ATOM 8 C LIG 1 5.385 -0.588 -1.050 0.00 0.00 +0.005 C ATOM 9 C LIG 1 5.946 -0.712 0.377 0.00 0.00 +0.035 C BRANCH 6 11 ATOM 10 C LIG 1 6.245 -3.805 0.932 0.00 0.00 +0.216 C ATOM 11 N LIG 1 5.231 -2.975 1.366 0.00 0.00 -0.301 N ATOM 12 H LIG 1 4.778 -3.209 2.249 0.00 0.00 +0.150 HD ATOM 13 O LIG 1 6.934 -3.580 -0.059 0.00 0.00 -0.276 OA BRANCH 10 15 ATOM 14 C LIG 1 5.219 -5.971 1.689 0.00 0.00 +0.017 C ATOM 15 C LIG 1 6.433 -5.048 1.807 0.00 0.00 +0.069 C ATOM 16 C LIG 1 7.708 -5.802 1.426 0.00 0.00 +0.017 C ENDBRANCH 10 15 ENDBRANCH 6 11 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 17 ATOM 17 C LIG 1 0.489 -0.257 1.131 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -0.649 -0.193 1.920 0.00 0.00 -0.300 N ATOM 19 H LIG 1 -0.663 0.573 2.583 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 0.530 -0.816 0.035 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -1.970 -0.542 1.372 0.00 0.00 +0.111 C ATOM 22 C LIG 1 -3.013 -0.616 2.515 0.00 0.00 +0.035 C ATOM 23 C LIG 1 -3.351 -2.092 2.678 0.00 0.00 +0.003 C ATOM 24 C LIG 1 -3.243 -2.635 1.268 0.00 0.00 +0.003 C ATOM 25 C LIG 1 -1.993 -1.950 0.729 0.00 0.00 +0.035 C BRANCH 21 26 ATOM 26 C LIG 1 -2.372 0.631 0.423 0.00 0.00 +0.237 C ATOM 27 N LIG 1 -3.378 0.366 -0.472 0.00 0.00 -0.303 N ATOM 28 H LIG 1 -3.856 -0.520 -0.454 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 -1.869 1.752 0.540 0.00 0.00 -0.273 OA BRANCH 27 30 ATOM 30 C LIG 1 -3.973 1.399 -1.310 0.00 0.00 +0.134 C BRANCH 30 31 ATOM 31 C LIG 1 -4.178 0.885 -2.738 0.00 0.00 -0.023 A ATOM 32 C LIG 1 -5.238 1.334 -3.550 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -5.386 0.876 -4.863 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -4.463 -0.017 -5.401 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.386 -0.447 -4.628 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.239 0.008 -3.314 0.00 0.00 +0.006 A ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 C LIG 1 -5.231 1.899 -0.600 0.00 0.00 -0.023 A ATOM 38 C LIG 1 -5.288 3.220 -0.123 0.00 0.00 +0.006 A ATOM 39 C LIG 1 -6.425 3.689 0.539 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -7.518 2.843 0.734 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -7.475 1.526 0.273 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -6.338 1.054 -0.385 0.00 0.00 +0.006 A ENDBRANCH 30 37 ENDBRANCH 27 30 ENDBRANCH 21 26 ENDBRANCH 18 21 ENDBRANCH 1 17 BRANCH 1 43 ATOM 43 C LIG 1 1.545 2.026 1.493 0.00 0.00 +0.033 C BRANCH 43 44 ATOM 44 C LIG 1 1.441 2.458 0.023 0.00 0.00 +0.023 C BRANCH 44 45 ATOM 45 C LIG 1 1.179 3.961 -0.094 0.00 0.00 +0.115 C BRANCH 45 46 ATOM 46 N LIG 1 0.989 4.332 -1.482 0.00 0.00 -0.356 N ATOM 47 H LIG 1 1.089 3.583 -2.154 0.00 0.00 +0.162 HD BRANCH 46 48 ATOM 48 C LIG 1 0.960 5.588 -1.972 0.00 0.00 +0.188 C ATOM 49 N LIG 1 1.008 5.872 -3.222 0.00 0.00 -0.269 NA ATOM 50 H LIG 1 1.080 5.008 -3.759 0.00 0.00 +0.190 HD BRANCH 48 51 ATOM 51 N LIG 1 0.867 6.590 -1.077 0.00 0.00 -0.370 N ATOM 52 H LIG 1 0.137 6.442 -0.396 0.00 0.00 +0.159 HD ATOM 53 H LIG 1 0.723 7.464 -1.575 0.00 0.00 +0.159 HD ENDBRANCH 48 51 ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 16