REMARK Name = BDB028079 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.270 -1.509 2.595 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -2.160 -1.700 1.865 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.810 -0.772 0.946 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -2.585 0.364 0.724 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -3.749 0.605 1.468 0.00 0.00 -0.030 A ATOM 6 C LIG 1 -4.072 -0.385 2.410 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.615 -1.005 0.243 0.00 0.00 -0.248 N ATOM 8 C LIG 1 -0.007 -0.187 -0.704 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -0.372 0.860 -1.210 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.270 -0.824 -1.045 0.00 0.00 +0.045 A ATOM 11 C LIG 1 2.262 -0.373 -1.883 0.00 0.00 +0.038 A ATOM 12 C LIG 1 3.382 -1.186 -1.970 0.00 0.00 +0.056 A ATOM 13 N LIG 1 3.493 -2.376 -1.298 0.00 0.00 -0.255 NA ATOM 14 C LIG 1 2.494 -2.794 -0.470 0.00 0.00 +0.050 A ATOM 15 C LIG 1 1.373 -2.008 -0.327 0.00 0.00 +0.004 A ATOM 16 C LIG 1 0.170 -2.196 0.526 0.00 0.00 +0.153 C BRANCH 14 17 ATOM 17 C LIG 1 2.639 -4.111 0.251 0.00 0.00 +0.038 C ATOM 18 C LIG 1 3.000 -4.130 1.720 0.00 0.00 +0.010 C ATOM 19 C LIG 1 4.000 -4.592 0.700 0.00 0.00 +0.010 C ENDBRANCH 14 17 BRANCH 12 20 ATOM 20 C LIG 1 4.583 -0.730 -2.786 0.00 0.00 +0.139 C BRANCH 20 21 ATOM 21 N LIG 1 5.219 0.493 -2.244 0.00 0.00 -0.296 NA ATOM 22 C LIG 1 6.175 1.047 -3.217 0.00 0.00 +0.088 C ATOM 23 C LIG 1 6.794 2.367 -2.721 0.00 0.00 +0.000 C ATOM 24 C LIG 1 5.758 3.495 -2.679 0.00 0.00 +0.009 C ATOM 25 C LIG 1 7.455 2.158 -1.352 0.00 0.00 +0.006 C ATOM 26 C LIG 1 6.512 1.476 -0.365 0.00 0.00 +0.016 C ATOM 27 C LIG 1 5.892 0.211 -0.962 0.00 0.00 +0.085 C ENDBRANCH 20 21 ENDBRANCH 12 20 ENDBRANCH 3 7 BRANCH 5 28 ATOM 28 C LIG 1 -4.694 1.915 1.246 0.00 0.00 +0.049 C ATOM 29 C LIG 1 -3.989 3.237 0.799 0.00 0.00 +0.174 C ATOM 30 O LIG 1 -3.976 3.734 2.167 0.00 0.00 -0.378 OA ATOM 31 C LIG 1 -4.974 2.745 2.547 0.00 0.00 +0.174 C BRANCH 28 32 ATOM 32 C LIG 1 -5.919 1.465 0.425 0.00 0.00 +0.092 C BRANCH 32 33 ATOM 33 C LIG 1 -6.866 2.538 0.014 0.00 0.00 +0.134 A ATOM 34 N LIG 1 -7.046 2.996 -1.267 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -6.404 2.533 -2.472 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -7.979 3.983 -1.193 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -8.385 4.105 0.050 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -7.699 3.185 0.811 0.00 0.00 -0.135 NA ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 5 28 BRANCH 1 39 ATOM 39 N LIG 1 -3.687 -2.466 3.534 0.00 0.00 -0.329 N ATOM 40 H LIG 1 -3.893 -1.990 4.407 0.00 0.00 +0.147 HD BRANCH 39 42 ATOM 41 C LIG 1 -2.998 -4.671 2.674 0.00 0.00 +0.024 C ATOM 42 C LIG 1 -2.800 -3.607 3.747 0.00 0.00 +0.099 C ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 9