REMARK Name = BDB042927 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.216 0.751 -0.213 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.942 1.209 -0.831 0.00 0.00 +0.116 C ATOM 3 C LIG 1 -0.885 1.023 0.259 0.00 0.00 +0.013 C ATOM 4 C LIG 1 0.004 -0.239 0.100 0.00 0.00 +0.094 C ATOM 5 N LIG 1 0.964 0.612 -0.664 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 0.449 1.787 0.097 0.00 0.00 +0.094 C ATOM 7 C LIG 1 -1.655 1.157 1.559 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -2.973 0.471 1.215 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -4.955 1.699 -1.674 0.00 0.00 +0.280 A ATOM 10 C LIG 1 -4.236 1.696 -0.467 0.00 0.00 +0.187 A ATOM 11 N LIG 1 -4.451 2.662 0.457 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 -5.347 3.604 0.124 0.00 0.00 +0.247 A ATOM 13 N LIG 1 -6.030 3.666 -1.032 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -5.822 2.697 -1.954 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 -4.766 0.806 -2.703 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 -5.950 -1.192 -1.880 0.00 0.00 +0.082 A ATOM 17 C LIG 1 -4.832 -0.538 -2.416 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -3.715 -1.293 -2.805 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -3.692 -2.674 -2.614 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -4.805 -3.306 -2.076 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -4.795 -4.636 -1.918 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -5.940 -2.586 -1.729 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 -7.703 -0.353 -0.323 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -7.226 -0.498 -1.634 0.00 0.00 +0.250 C ATOM 25 O LIG 1 -7.844 -0.125 -2.629 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -6.973 -0.776 0.895 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -7.557 -2.068 1.474 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -6.937 0.304 1.979 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 -9.067 1.733 -0.302 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -9.048 0.216 -0.184 0.00 0.00 +0.105 C ENDBRANCH 23 30 ENDBRANCH 16 24 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 10 BRANCH 5 31 ATOM 31 C LIG 1 2.379 0.301 -0.315 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 2.724 -1.126 -0.867 0.00 0.00 -0.000 C ATOM 33 C LIG 1 2.841 -1.197 -2.392 0.00 0.00 +0.009 C ATOM 34 C LIG 1 3.952 -1.762 -0.213 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 3.252 1.452 -0.893 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 4.732 1.509 -0.496 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C LIG 1 4.948 1.619 1.022 0.00 0.00 +0.084 C BRANCH 37 38 ATOM 38 N LIG 1 6.317 1.952 1.474 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 6.611 3.360 1.176 0.00 0.00 +0.105 C BRANCH 38 40 ATOM 40 C LIG 1 7.377 1.023 0.976 0.00 0.00 +0.062 C ATOM 41 C LIG 1 8.789 1.501 1.385 0.00 0.00 +0.024 C BRANCH 40 42 ATOM 42 C LIG 1 7.185 -0.408 1.535 0.00 0.00 +0.114 C BRANCH 42 43 ATOM 43 C LIG 1 7.953 -1.463 0.748 0.00 0.00 +0.217 C ATOM 44 N LIG 1 7.918 -2.766 1.244 0.00 0.00 -0.308 N ATOM 45 C LIG 1 8.558 -3.813 0.463 0.00 0.00 +0.131 C ATOM 46 C LIG 1 7.015 -3.220 2.291 0.00 0.00 +0.131 C ATOM 47 O LIG 1 8.557 -1.179 -0.287 0.00 0.00 -0.276 OA ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 15