REMARK Name = BDB033859 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.487 -0.280 -0.953 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.435 -1.280 -1.022 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.503 -1.895 -0.217 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.538 0.743 -1.638 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.690 -1.047 -1.730 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -3.696 -0.507 -0.698 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -4.481 0.527 -1.150 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -4.261 0.961 -2.036 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -3.773 -0.974 0.438 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -5.282 1.314 -0.229 0.00 0.00 +0.134 C BRANCH 10 11 ATOM 11 C LIG 1 -6.441 1.938 -0.996 0.00 0.00 -0.023 A ATOM 12 C LIG 1 -7.688 1.289 -1.012 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -8.760 1.817 -1.732 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -8.600 2.998 -2.455 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -7.368 3.647 -2.461 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -6.294 3.120 -1.741 0.00 0.00 +0.006 A ENDBRANCH 10 11 BRANCH 10 17 ATOM 17 C LIG 1 -4.453 2.325 0.567 0.00 0.00 -0.023 A ATOM 18 C LIG 1 -3.202 2.799 0.130 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -2.479 3.719 0.894 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -2.996 4.185 2.100 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -4.237 3.735 2.544 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.960 2.814 1.783 0.00 0.00 +0.006 A ENDBRANCH 10 17 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -3.216 -2.296 -2.445 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 -3.466 -3.510 -1.541 0.00 0.00 +0.003 C BRANCH 24 25 ATOM 25 C LIG 1 -3.959 -4.709 -2.357 0.00 0.00 +0.015 C BRANCH 25 26 ATOM 26 C LIG 1 -4.225 -5.917 -1.460 0.00 0.00 +0.077 C BRANCH 26 27 ATOM 27 N LIG 1 -4.703 -7.041 -2.257 0.00 0.00 -0.330 NA ATOM 28 H LIG 1 -4.838 -7.850 -1.653 0.00 0.00 +0.118 HD ATOM 29 H LIG 1 -3.991 -7.309 -2.936 0.00 0.00 +0.118 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 0.664 -0.532 0.042 0.00 0.00 +0.162 C BRANCH 30 31 ATOM 31 C LIG 1 0.421 0.200 1.370 0.00 0.00 +0.018 C ATOM 32 C LIG 1 1.401 -0.199 2.477 0.00 0.00 +0.006 C ATOM 33 C LIG 1 0.760 0.339 3.750 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -0.744 0.349 3.485 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -0.920 -0.106 2.039 0.00 0.00 +0.006 C ENDBRANCH 30 31 BRANCH 30 37 ATOM 36 C LIG 1 3.091 -0.625 -0.518 0.00 0.00 +0.234 C ATOM 37 N LIG 1 1.861 -0.022 -0.631 0.00 0.00 -0.302 N ATOM 38 H LIG 1 1.696 0.660 -1.367 0.00 0.00 +0.150 HD ATOM 39 O LIG 1 3.299 -1.558 0.258 0.00 0.00 -0.274 OA BRANCH 36 40 ATOM 40 C LIG 1 4.187 -0.054 -1.447 0.00 0.00 +0.163 C BRANCH 40 42 ATOM 41 C LIG 1 5.608 -1.901 -2.268 0.00 0.00 +0.213 C ATOM 42 N LIG 1 5.369 -0.911 -1.339 0.00 0.00 -0.304 N ATOM 43 H LIG 1 5.643 -1.122 -0.384 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 5.015 -1.981 -3.337 0.00 0.00 -0.276 OA BRANCH 41 46 ATOM 45 C LIG 1 6.986 -3.923 -2.877 0.00 0.00 +0.013 C ATOM 46 C LIG 1 6.698 -2.861 -1.831 0.00 0.00 +0.092 C ENDBRANCH 41 46 ENDBRANCH 40 42 BRANCH 40 47 ATOM 47 C LIG 1 4.510 1.423 -1.173 0.00 0.00 +0.067 C BRANCH 47 48 ATOM 48 C LIG 1 5.079 1.725 0.194 0.00 0.00 -0.045 A ATOM 49 C LIG 1 6.450 1.571 0.446 0.00 0.00 +0.012 A ATOM 50 C LIG 1 6.994 1.835 1.714 0.00 0.00 -0.018 A ATOM 51 C LIG 1 6.142 2.268 2.755 0.00 0.00 -0.018 A ATOM 52 C LIG 1 6.684 2.528 4.024 0.00 0.00 +0.008 A ATOM 53 C LIG 1 8.049 2.365 4.263 0.00 0.00 +0.001 A ATOM 54 C LIG 1 8.889 1.939 3.239 0.00 0.00 +0.001 A ATOM 55 C LIG 1 4.773 2.430 2.496 0.00 0.00 +0.009 A ATOM 56 C LIG 1 8.366 1.676 1.972 0.00 0.00 +0.008 A ATOM 57 C LIG 1 4.248 2.164 1.229 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 40 47 ENDBRANCH 36 40 ENDBRANCH 30 37 ENDBRANCH 1 30 TORSDOF 18