REMARK Name = BDB005826 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.518 0.416 -0.475 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -0.910 1.663 -0.019 0.00 0.00 +0.096 A ATOM 3 C LIG 1 0.288 2.259 0.371 0.00 0.00 +0.095 A ATOM 4 C LIG 1 0.300 3.530 0.947 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -0.934 4.135 1.097 0.00 0.00 +0.112 A ATOM 6 N LIG 1 -2.101 3.569 0.708 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 1.359 1.450 0.110 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 -2.124 2.340 0.132 0.00 0.00 +0.099 A ATOM 9 C LIG 1 0.862 0.359 -0.420 0.00 0.00 +0.200 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 1.552 -0.721 -0.882 0.00 0.00 -0.295 N ATOM 11 C LIG 1 2.729 -1.163 -0.105 0.00 0.00 +0.097 C ATOM 12 C LIG 1 3.989 -0.336 -0.436 0.00 0.00 +0.097 C ATOM 13 C LIG 1 4.989 -0.909 0.569 0.00 0.00 +0.024 C ATOM 14 C LIG 1 4.153 -1.295 1.803 0.00 0.00 +0.004 C ATOM 15 N LIG 1 4.335 -0.432 -1.865 0.00 0.00 -0.291 N ATOM 16 C LIG 1 5.317 0.336 -2.498 0.00 0.00 +0.282 C ATOM 17 O LIG 1 5.392 0.372 -3.732 0.00 0.00 -0.269 OA ATOM 18 C LIG 1 3.312 -1.087 -2.702 0.00 0.00 +0.127 C ATOM 19 C LIG 1 2.679 -1.132 1.412 0.00 0.00 +0.024 C ATOM 20 C LIG 1 1.877 -0.619 -2.349 0.00 0.00 +0.127 C BRANCH 16 21 ATOM 21 C LIG 1 6.289 1.143 -1.627 0.00 0.00 +0.426 C ATOM 22 F LIG 1 7.142 0.339 -0.930 0.00 0.00 -0.199 F ATOM 23 F LIG 1 7.084 1.978 -2.357 0.00 0.00 -0.199 F ENDBRANCH 16 21 ENDBRANCH 9 10 BRANCH 5 24 ATOM 24 C LIG 1 -1.063 5.480 1.708 0.00 0.00 +0.201 A ATOM 25 N LIG 1 0.006 6.269 1.909 0.00 0.00 -0.270 N ATOM 26 H LIG 1 0.972 6.138 1.672 0.00 0.00 +0.174 HD ATOM 27 C LIG 1 -0.451 7.409 2.450 0.00 0.00 +0.440 A ATOM 28 O LIG 1 0.235 8.373 2.748 0.00 0.00 -0.221 OA ATOM 29 O LIG 1 -1.807 7.308 2.604 0.00 0.00 -0.295 OA ATOM 30 N LIG 1 -2.171 6.023 2.096 0.00 0.00 -0.053 NA ENDBRANCH 5 24 BRANCH 8 31 ATOM 31 C LIG 1 -3.430 1.864 -0.288 0.00 0.00 +0.022 A ATOM 32 C LIG 1 -3.800 1.808 -1.639 0.00 0.00 +0.033 A ATOM 33 C LIG 1 -5.062 1.341 -1.993 0.00 0.00 +0.060 A ATOM 34 CL LIG 1 -5.520 1.239 -3.643 0.00 0.00 -0.082 Cl ATOM 35 C LIG 1 -5.931 0.950 -0.987 0.00 0.00 +0.130 A ATOM 36 N LIG 1 -5.623 1.004 0.330 0.00 0.00 -0.261 NA ATOM 37 C LIG 1 -4.394 1.481 0.645 0.00 0.00 +0.120 A ENDBRANCH 8 31 BRANCH 1 38 ATOM 38 C LIG 1 -1.382 -0.681 -0.882 0.00 0.00 +0.128 C BRANCH 38 43 ATOM 39 C LIG 1 -3.350 -5.205 1.609 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -2.251 -4.403 0.909 0.00 0.00 -0.014 C ATOM 41 C LIG 1 -1.657 -3.364 1.876 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -1.008 -2.213 1.118 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -2.045 -1.423 0.295 0.00 0.00 +0.009 C ATOM 44 C LIG 1 -3.199 -2.320 -0.200 0.00 0.00 +0.005 C ATOM 45 C LIG 1 -2.763 -3.768 -0.397 0.00 0.00 +0.003 C ENDBRANCH 38 43 ENDBRANCH 1 38 TORSDOF 6