REMARK Name = BDB006281 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.788 -1.008 0.095 0.00 0.00 -0.229 N ATOM 2 C LIG 1 0.873 -0.511 -0.855 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.359 -0.739 -0.277 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.815 -0.593 -0.504 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.393 -1.388 0.626 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.367 -1.945 1.451 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.467 -2.643 2.447 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.128 -1.520 0.838 0.00 0.00 +0.154 A ATOM 9 N LIG 1 1.156 -1.789 1.032 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.766 -1.590 0.801 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.293 -2.227 1.866 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -5.658 -2.414 2.039 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.109 -3.111 3.236 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.605 -1.950 1.124 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -7.817 -2.091 1.261 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -6.032 -1.254 -0.068 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -7.114 -0.664 -1.272 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -4.706 -1.101 -0.199 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 1 22 ATOM 19 C LIG 1 5.883 -0.771 0.369 0.00 0.00 +0.218 A ATOM 20 N LIG 1 5.217 0.360 0.105 0.00 0.00 -0.178 NA ATOM 21 C LIG 1 3.872 0.285 0.034 0.00 0.00 +0.245 A ATOM 22 C LIG 1 3.182 -0.892 0.179 0.00 0.00 +0.145 A ATOM 23 C LIG 1 3.945 -1.982 0.524 0.00 0.00 +0.147 A ATOM 24 N LIG 1 5.292 -1.947 0.605 0.00 0.00 -0.221 NA BRANCH 19 26 ATOM 25 C LIG 1 7.850 0.425 0.981 0.00 0.00 +0.128 C ATOM 26 N LIG 1 7.269 -0.777 0.428 0.00 0.00 -0.316 N ATOM 27 H LIG 1 7.518 -1.637 0.908 0.00 0.00 +0.149 HD ENDBRANCH 19 26 BRANCH 21 28 ATOM 28 O LIG 1 3.158 1.461 -0.048 0.00 0.00 -0.478 OA ATOM 29 C LIG 1 3.973 2.631 -0.045 0.00 0.00 +0.279 C ENDBRANCH 21 28 ENDBRANCH 1 22 BRANCH 4 30 ATOM 30 C LIG 1 -2.088 0.899 -0.445 0.00 0.00 -0.022 A ATOM 31 C LIG 1 -2.323 1.603 -1.640 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -2.571 2.979 -1.626 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -2.586 3.677 -0.416 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -2.356 2.993 0.779 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -2.108 1.617 0.765 0.00 0.00 +0.007 A BRANCH 33 36 ATOM 36 C LIG 1 -2.833 5.089 -0.403 0.00 0.00 +0.099 C ATOM 37 N LIG 1 -3.028 6.233 -0.397 0.00 0.00 -0.191 NA ENDBRANCH 33 36 ENDBRANCH 4 30 BRANCH 2 38 ATOM 38 C LIG 1 1.145 -0.022 -2.258 0.00 0.00 +0.032 C ATOM 39 C LIG 1 1.327 1.486 -2.382 0.00 0.00 +0.014 C ATOM 40 C LIG 1 2.243 -0.793 -2.989 0.00 0.00 +0.014 C ENDBRANCH 2 38 TORSDOF 7