REMARK Name = BDB005783 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.230 0.229 -0.118 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.004 0.457 -0.714 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.464 1.687 -0.258 0.00 0.00 +0.096 A ATOM 4 C LIG 1 0.376 1.960 0.818 0.00 0.00 +0.095 A ATOM 5 C LIG 1 0.151 3.063 1.639 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -0.933 3.842 1.291 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -1.743 3.620 0.223 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.514 2.553 -0.590 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.380 1.040 0.902 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 18 ATOM 10 C LIG 1 4.639 0.016 -2.409 0.00 0.00 +0.039 C ATOM 11 C LIG 1 3.901 -1.295 -2.159 0.00 0.00 +0.133 C ATOM 12 O LIG 1 4.626 -2.049 -1.179 0.00 0.00 -0.370 OA ATOM 13 C LIG 1 3.848 -2.458 -0.042 0.00 0.00 +0.143 C ATOM 14 C LIG 1 3.028 -1.293 0.550 0.00 0.00 +0.131 C ATOM 15 C LIG 1 3.961 -0.236 1.187 0.00 0.00 +0.184 C ATOM 16 O LIG 1 5.277 -0.724 1.483 0.00 0.00 -0.378 OA ATOM 17 C LIG 1 5.249 -2.031 2.037 0.00 0.00 +0.162 C ATOM 18 N LIG 1 2.097 -0.755 -0.473 0.00 0.00 -0.291 N ATOM 19 C LIG 1 4.805 -3.052 0.995 0.00 0.00 +0.061 C ATOM 20 C LIG 1 2.398 -1.083 -1.871 0.00 0.00 +0.139 C ENDBRANCH 1 18 BRANCH 6 21 ATOM 21 C LIG 1 -1.272 5.028 2.094 0.00 0.00 +0.201 A ATOM 22 N LIG 1 -2.304 5.797 1.721 0.00 0.00 -0.270 N ATOM 23 H LIG 1 -2.899 5.663 0.921 0.00 0.00 +0.174 HD ATOM 24 C LIG 1 -2.389 6.792 2.613 0.00 0.00 +0.440 A ATOM 25 O LIG 1 -3.208 7.696 2.606 0.00 0.00 -0.221 OA ATOM 26 O LIG 1 -1.393 6.623 3.546 0.00 0.00 -0.295 OA ATOM 27 N LIG 1 -0.676 5.442 3.163 0.00 0.00 -0.053 NA ENDBRANCH 6 21 BRANCH 8 28 ATOM 28 C LIG 1 -2.362 2.461 -1.767 0.00 0.00 +0.022 A ATOM 29 C LIG 1 -3.757 2.384 -1.662 0.00 0.00 +0.033 A ATOM 30 C LIG 1 -4.537 2.303 -2.811 0.00 0.00 +0.060 A ATOM 31 CL LIG 1 -6.245 2.188 -2.698 0.00 0.00 -0.082 Cl ATOM 32 C LIG 1 -3.903 2.310 -4.043 0.00 0.00 +0.130 A ATOM 33 N LIG 1 -2.560 2.398 -4.194 0.00 0.00 -0.261 NA ATOM 34 C LIG 1 -1.829 2.492 -3.057 0.00 0.00 +0.120 A ENDBRANCH 8 28 BRANCH 2 35 ATOM 35 C LIG 1 -0.773 -0.509 -1.478 0.00 0.00 +0.128 C BRANCH 35 36 ATOM 36 C LIG 1 -1.585 -1.550 -0.672 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -2.661 -0.917 0.223 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -3.503 -1.981 0.928 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -2.633 -2.956 1.730 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -3.494 -4.040 2.377 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -1.553 -3.582 0.840 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -0.711 -2.512 0.144 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 5