REMARK Name = BDB017759 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.078 -0.978 -0.320 0.00 0.00 +0.159 A ATOM 2 N LIG 1 -1.292 -0.825 -0.484 0.00 0.00 -0.321 N ATOM 3 C LIG 1 -1.535 -0.603 -1.830 0.00 0.00 +0.069 A ATOM 4 C LIG 1 -0.294 -0.755 -2.435 0.00 0.00 +0.092 A ATOM 5 C LIG 1 -0.169 -0.636 -3.825 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -1.314 -0.346 -4.561 0.00 0.00 +0.126 A ATOM 7 C LIG 1 -2.552 -0.170 -3.951 0.00 0.00 +0.040 A ATOM 8 F LIG 1 -1.221 -0.225 -5.892 0.00 0.00 -0.205 F ATOM 9 C LIG 1 -2.689 -0.290 -2.564 0.00 0.00 +0.031 A ATOM 10 N LIG 1 0.668 -0.997 -1.499 0.00 0.00 -0.226 NA ENDROOT BRANCH 1 21 ATOM 11 C LIG 1 2.230 -0.876 1.070 0.00 0.00 -0.010 A ATOM 12 C LIG 1 2.525 -1.069 2.462 0.00 0.00 +0.004 A ATOM 13 C LIG 1 1.340 -1.431 3.090 0.00 0.00 +0.050 A ATOM 14 C LIG 1 1.258 -1.693 4.462 0.00 0.00 +0.064 A ATOM 15 C LIG 1 2.432 -1.573 5.203 0.00 0.00 +0.125 A ATOM 16 C LIG 1 3.638 -1.219 4.614 0.00 0.00 +0.039 A ATOM 17 F LIG 1 2.392 -1.804 6.522 0.00 0.00 -0.205 F ATOM 18 N LIG 1 0.376 -1.487 2.115 0.00 0.00 -0.351 N ATOM 19 H LIG 1 -0.560 -1.801 2.304 0.00 0.00 +0.166 HD ATOM 20 C LIG 1 3.700 -0.970 3.239 0.00 0.00 +0.013 A ATOM 21 C LIG 1 0.861 -1.089 0.891 0.00 0.00 +0.087 A BRANCH 11 22 ATOM 22 C LIG 1 3.268 -0.504 0.044 0.00 0.00 +0.060 C BRANCH 22 25 ATOM 23 C LIG 1 6.071 0.820 -0.438 0.00 0.00 +0.236 C ATOM 24 N LIG 1 4.819 1.323 -0.738 0.00 0.00 -0.294 N ATOM 25 C LIG 1 3.643 0.989 0.082 0.00 0.00 +0.083 C ATOM 26 C LIG 1 2.531 1.883 -0.484 0.00 0.00 +0.061 C ATOM 27 C LIG 1 3.289 3.110 -0.953 0.00 0.00 +0.185 C ATOM 28 F LIG 1 2.584 3.773 -1.896 0.00 0.00 -0.244 F ATOM 29 C LIG 1 4.568 2.522 -1.534 0.00 0.00 +0.145 C ATOM 30 O LIG 1 6.255 0.082 0.536 0.00 0.00 -0.274 OA BRANCH 23 31 ATOM 31 C LIG 1 7.232 1.136 -1.415 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 N LIG 1 8.473 0.754 -0.737 0.00 0.00 -0.303 N ATOM 33 H LIG 1 8.466 -0.186 -0.355 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 9.177 1.684 0.004 0.00 0.00 +0.230 C ATOM 35 O LIG 1 8.954 2.893 -0.049 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 10.266 1.065 0.911 0.00 0.00 +0.137 C ATOM 37 C LIG 1 9.613 0.566 2.197 0.00 0.00 +0.034 C BRANCH 36 38 ATOM 38 N LIG 1 11.297 2.067 1.257 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 10.809 2.943 1.468 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 12.207 2.308 0.141 0.00 0.00 +0.101 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 42 ATOM 41 C LIG 1 8.077 0.724 -3.771 0.00 0.00 +0.006 C ATOM 42 C LIG 1 7.057 0.334 -2.709 0.00 0.00 +0.028 C ENDBRANCH 31 42 ENDBRANCH 23 31 ENDBRANCH 22 25 ENDBRANCH 11 22 ENDBRANCH 1 21 BRANCH 2 43 ATOM 43 C LIG 1 -2.333 -0.812 0.529 0.00 0.00 +0.146 C BRANCH 43 44 ATOM 44 C LIG 1 -3.107 -2.146 0.740 0.00 0.00 +0.099 C ATOM 45 N LIG 1 -4.092 -2.459 -0.309 0.00 0.00 -0.292 N ATOM 46 C LIG 1 -5.298 -1.845 -0.580 0.00 0.00 +0.237 C ATOM 47 O LIG 1 -5.953 -2.133 -1.587 0.00 0.00 -0.274 OA ATOM 48 C LIG 1 -3.737 -3.694 -0.993 0.00 0.00 +0.145 C ATOM 49 C LIG 1 -3.014 -4.479 0.084 0.00 0.00 +0.185 C ATOM 50 F LIG 1 -2.185 -5.405 -0.444 0.00 0.00 -0.244 F ATOM 51 C LIG 1 -2.214 -3.401 0.804 0.00 0.00 +0.063 C BRANCH 46 52 ATOM 52 C LIG 1 -5.872 -0.848 0.456 0.00 0.00 +0.162 C BRANCH 52 53 ATOM 53 C LIG 1 -6.659 -1.611 1.557 0.00 0.00 +0.018 C ATOM 54 C LIG 1 -7.999 -2.231 1.111 0.00 0.00 +0.006 C ATOM 55 C LIG 1 -9.186 -1.268 1.111 0.00 0.00 +0.000 C ATOM 56 C LIG 1 -9.301 -0.490 2.416 0.00 0.00 +0.000 C ATOM 57 C LIG 1 -7.999 0.220 2.765 0.00 0.00 +0.000 C ATOM 58 C LIG 1 -6.836 -0.763 2.833 0.00 0.00 +0.006 C ENDBRANCH 52 53 BRANCH 52 59 ATOM 59 N LIG 1 -6.663 0.119 -0.288 0.00 0.00 -0.302 N ATOM 60 H LIG 1 -7.335 -0.290 -0.931 0.00 0.00 +0.150 HD ATOM 61 C LIG 1 -6.095 1.308 -0.701 0.00 0.00 +0.230 C ATOM 62 O LIG 1 -4.986 1.681 -0.321 0.00 0.00 -0.274 OA BRANCH 61 63 ATOM 63 C LIG 1 -6.964 2.107 -1.694 0.00 0.00 +0.137 C ATOM 64 C LIG 1 -6.706 1.583 -3.104 0.00 0.00 +0.034 C BRANCH 63 65 ATOM 65 N LIG 1 -6.630 3.546 -1.653 0.00 0.00 -0.309 NA ATOM 66 H LIG 1 -5.608 3.632 -1.672 0.00 0.00 +0.122 HD ATOM 67 C LIG 1 -7.126 4.186 -0.440 0.00 0.00 +0.101 C ENDBRANCH 63 65 ENDBRANCH 61 63 ENDBRANCH 52 59 ENDBRANCH 46 52 ENDBRANCH 43 44 ENDBRANCH 2 43 TORSDOF 15