REMARK Name = BDB005833 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.297 0.375 0.119 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -1.039 0.404 -0.241 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.637 1.458 0.430 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -0.623 1.935 1.256 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -0.860 2.977 2.152 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -2.145 3.486 2.157 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -3.133 3.040 1.345 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -2.910 2.037 0.457 0.00 0.00 +0.099 A ATOM 9 N LIG 1 0.550 1.265 1.047 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 2.097 -1.234 -2.645 0.00 0.00 +0.029 C ATOM 11 C LIG 1 1.692 -0.035 -1.781 0.00 0.00 +0.091 C ATOM 12 N LIG 1 1.182 -0.497 -0.450 0.00 0.00 -0.292 N ATOM 13 C LIG 1 2.297 -0.992 0.419 0.00 0.00 +0.091 C ATOM 14 C LIG 1 1.821 -1.515 1.776 0.00 0.00 +0.029 C ATOM 15 C LIG 1 3.431 0.048 0.572 0.00 0.00 +0.130 C ATOM 16 N LIG 1 3.925 0.546 -0.724 0.00 0.00 -0.297 N ATOM 17 C LIG 1 5.180 1.161 -0.912 0.00 0.00 +0.226 C ATOM 18 O LIG 1 5.299 1.974 -1.847 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 2.851 0.981 -1.633 0.00 0.00 +0.130 C BRANCH 17 20 ATOM 20 C LIG 1 6.425 0.812 -0.030 0.00 0.00 +0.091 C ATOM 21 C LIG 1 6.374 1.096 1.476 0.00 0.00 +0.178 C ATOM 22 O LIG 1 6.580 -0.302 1.794 0.00 0.00 -0.378 OA ATOM 23 C LIG 1 6.670 -0.644 0.389 0.00 0.00 +0.178 C ATOM 24 C LIG 1 7.720 1.394 -0.634 0.00 0.00 +0.025 C ENDBRANCH 17 20 ENDBRANCH 1 12 BRANCH 6 25 ATOM 25 C LIG 1 -2.535 4.587 3.072 0.00 0.00 +0.201 A ATOM 26 N LIG 1 -1.624 5.270 3.785 0.00 0.00 -0.270 N ATOM 27 H LIG 1 -0.623 5.203 3.807 0.00 0.00 +0.174 HD ATOM 28 C LIG 1 -2.295 6.196 4.486 0.00 0.00 +0.440 A ATOM 29 O LIG 1 -1.791 7.018 5.235 0.00 0.00 -0.221 OA ATOM 30 O LIG 1 -3.631 6.067 4.217 0.00 0.00 -0.295 OA ATOM 31 N LIG 1 -3.745 4.998 3.275 0.00 0.00 -0.053 NA ENDBRANCH 6 25 BRANCH 8 32 ATOM 32 C LIG 1 -4.031 1.690 -0.398 0.00 0.00 +0.022 A ATOM 33 C LIG 1 -4.047 2.002 -1.764 0.00 0.00 +0.033 A ATOM 34 C LIG 1 -5.144 1.647 -2.544 0.00 0.00 +0.060 A ATOM 35 CL LIG 1 -5.165 1.995 -4.224 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -6.207 0.998 -1.936 0.00 0.00 +0.130 A ATOM 37 N LIG 1 -6.243 0.695 -0.618 0.00 0.00 -0.261 NA ATOM 38 C LIG 1 -5.168 1.070 0.119 0.00 0.00 +0.120 A ENDBRANCH 8 32 BRANCH 2 39 ATOM 39 C LIG 1 -1.689 -0.552 -1.123 0.00 0.00 +0.128 C BRANCH 39 40 ATOM 40 C LIG 1 -2.564 -1.590 -0.392 0.00 0.00 +0.009 C ATOM 41 C LIG 1 -1.702 -2.567 0.430 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -2.420 -3.892 0.657 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -2.669 -4.625 -0.672 0.00 0.00 -0.014 C ATOM 44 C LIG 1 -3.832 -5.607 -0.521 0.00 0.00 +0.007 C ATOM 45 C LIG 1 -2.901 -3.655 -1.846 0.00 0.00 +0.003 C ATOM 46 C LIG 1 -3.489 -2.325 -1.385 0.00 0.00 +0.005 C ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 6