REMARK Name = BDB010685 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.633 -0.716 -0.760 0.00 0.00 +0.201 A ATOM 2 N LIG 1 0.403 -0.085 -0.820 0.00 0.00 -0.307 N ATOM 3 C LIG 1 -0.566 -1.065 -0.813 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.164 -2.245 -0.750 0.00 0.00 +0.185 A ATOM 5 N LIG 1 -0.374 -3.475 -0.750 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -1.710 -3.437 -0.839 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -2.503 -2.354 -0.908 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 -1.957 -1.121 -0.879 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.505 -2.018 -0.705 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 16 ATOM 10 C LIG 1 7.184 -2.799 -1.357 0.00 0.00 +0.109 C ATOM 11 C LIG 1 6.781 -1.714 -0.392 0.00 0.00 +0.213 C ATOM 12 N LIG 1 5.576 -1.079 -0.631 0.00 0.00 -0.298 N ATOM 13 C LIG 1 4.695 -1.363 -1.772 0.00 0.00 +0.130 C ATOM 14 C LIG 1 3.664 -0.233 -2.001 0.00 0.00 +0.090 C ATOM 15 C LIG 1 2.883 -0.455 -3.299 0.00 0.00 +0.029 C ATOM 16 N LIG 1 2.800 -0.010 -0.792 0.00 0.00 -0.295 N ATOM 17 C LIG 1 3.566 -0.144 0.494 0.00 0.00 +0.127 C ATOM 18 C LIG 1 5.090 -0.073 0.317 0.00 0.00 +0.127 C ATOM 19 O LIG 1 7.512 -1.415 0.552 0.00 0.00 -0.276 OA ENDBRANCH 1 16 BRANCH 6 20 ATOM 20 C LIG 1 -2.377 -4.758 -0.850 0.00 0.00 +0.220 A ATOM 21 N LIG 1 -1.628 -5.872 -0.789 0.00 0.00 -0.269 N ATOM 22 H LIG 1 -0.624 -5.927 -0.732 0.00 0.00 +0.174 HD ATOM 23 C LIG 1 -2.471 -6.911 -0.814 0.00 0.00 +0.440 A ATOM 24 O LIG 1 -2.159 -8.090 -0.774 0.00 0.00 -0.221 OA ATOM 25 O LIG 1 -3.754 -6.427 -0.891 0.00 0.00 -0.295 OA ATOM 26 N LIG 1 -3.647 -4.998 -0.912 0.00 0.00 -0.051 NA ENDBRANCH 6 20 BRANCH 8 27 ATOM 27 N LIG 1 -2.774 -0.002 -0.930 0.00 0.00 -0.324 N ATOM 28 H LIG 1 -2.409 0.785 -0.415 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 C LIG 1 -4.222 -0.184 -0.766 0.00 0.00 +0.072 C ATOM 30 C LIG 1 -4.901 1.049 -1.367 0.00 0.00 +0.028 C BRANCH 29 31 ATOM 31 C LIG 1 -4.585 -0.403 0.709 0.00 0.00 +0.009 C ATOM 32 C LIG 1 -6.074 -0.384 1.164 0.00 0.00 +0.005 C ATOM 33 C LIG 1 -5.572 0.161 2.519 0.00 0.00 +0.001 C ATOM 34 C LIG 1 -4.346 0.715 1.764 0.00 0.00 +0.005 C ENDBRANCH 29 31 ENDBRANCH 27 29 ENDBRANCH 8 27 BRANCH 2 35 ATOM 35 C LIG 1 0.225 1.347 -0.997 0.00 0.00 +0.128 C BRANCH 35 36 ATOM 36 C LIG 1 0.433 2.183 0.280 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -0.629 1.911 1.354 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -0.403 2.769 2.598 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -0.372 4.263 2.253 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -0.095 5.100 3.500 0.00 0.00 +0.007 C ATOM 41 C LIG 1 0.670 4.550 1.165 0.00 0.00 +0.003 C ATOM 42 C LIG 1 0.454 3.679 -0.072 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 7