REMARK Name = BDB010729 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.514 -0.911 -0.564 0.00 0.00 -0.305 N ATOM 2 C LIG 1 0.536 -1.491 0.119 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.074 -2.442 0.923 0.00 0.00 +0.185 A ATOM 4 N LIG 1 0.574 -3.240 1.787 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 1.894 -3.017 1.784 0.00 0.00 +0.203 A ATOM 6 N LIG 1 2.582 -2.135 1.037 0.00 0.00 -0.208 NA ATOM 7 N LIG 1 -1.418 -2.488 0.731 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 1.915 -1.331 0.188 0.00 0.00 +0.149 A ATOM 9 C LIG 1 -1.671 -1.577 -0.176 0.00 0.00 +0.201 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 -2.882 -1.260 -0.710 0.00 0.00 -0.293 N ATOM 11 C LIG 1 -4.055 -1.226 0.193 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.549 -2.632 0.550 0.00 0.00 +0.139 C ATOM 13 C LIG 1 -5.653 -2.314 1.545 0.00 0.00 +0.033 C ATOM 14 C LIG 1 -5.075 -1.155 2.372 0.00 0.00 +0.004 C ATOM 15 O LIG 1 -4.997 -3.307 -0.627 0.00 0.00 -0.373 OA ATOM 16 C LIG 1 -3.874 -3.442 -1.528 0.00 0.00 +0.179 C ATOM 17 C LIG 1 -3.927 -0.544 1.546 0.00 0.00 +0.025 C ATOM 18 C LIG 1 -3.249 -2.077 -1.910 0.00 0.00 +0.136 C ENDBRANCH 9 10 BRANCH 5 19 ATOM 19 C LIG 1 2.676 -3.860 2.716 0.00 0.00 +0.220 A ATOM 20 N LIG 1 2.036 -4.752 3.490 0.00 0.00 -0.269 N ATOM 21 H LIG 1 1.045 -4.929 3.522 0.00 0.00 +0.174 HD ATOM 22 C LIG 1 2.968 -5.369 4.226 0.00 0.00 +0.440 A ATOM 23 O LIG 1 2.768 -6.245 5.051 0.00 0.00 -0.221 OA ATOM 24 O LIG 1 4.196 -4.850 3.896 0.00 0.00 -0.295 OA ATOM 25 N LIG 1 3.958 -3.854 2.893 0.00 0.00 -0.051 NA ENDBRANCH 5 19 BRANCH 1 27 ATOM 26 C LIG 1 0.231 -0.143 -2.795 0.00 0.00 +0.031 C ATOM 27 C LIG 1 -0.493 0.227 -1.494 0.00 0.00 +0.091 C BRANCH 27 28 ATOM 28 C LIG 1 -0.032 1.567 -0.843 0.00 0.00 +0.012 C ATOM 29 C LIG 1 -0.808 1.849 0.467 0.00 0.00 +0.006 C ATOM 30 C LIG 1 -0.796 3.329 0.826 0.00 0.00 +0.003 C ATOM 31 C LIG 1 -1.538 4.162 -0.231 0.00 0.00 -0.014 C ATOM 32 C LIG 1 -1.066 5.616 -0.182 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -1.398 3.571 -1.645 0.00 0.00 +0.003 C ATOM 34 C LIG 1 -0.107 2.774 -1.808 0.00 0.00 +0.006 C ENDBRANCH 27 28 ENDBRANCH 1 27 BRANCH 8 35 ATOM 35 N LIG 1 2.617 -0.431 -0.615 0.00 0.00 -0.324 N ATOM 36 H LIG 1 2.860 -0.964 -1.451 0.00 0.00 +0.148 HD BRANCH 35 37 ATOM 37 C LIG 1 3.874 0.099 -0.039 0.00 0.00 +0.072 C ATOM 38 C LIG 1 3.574 1.008 1.157 0.00 0.00 +0.028 C BRANCH 37 39 ATOM 39 C LIG 1 4.625 0.841 -1.157 0.00 0.00 +0.009 C ATOM 40 C LIG 1 4.037 2.142 -1.778 0.00 0.00 +0.005 C ATOM 41 C LIG 1 5.494 2.587 -2.030 0.00 0.00 +0.001 C ATOM 42 C LIG 1 5.903 1.675 -0.852 0.00 0.00 +0.005 C ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 8 35 TORSDOF 7