REMARK Name = BDB033857 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.315 -0.700 -1.061 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.963 -0.188 -0.985 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.400 0.094 -1.856 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.787 -1.442 -0.198 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.868 -0.631 0.069 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -2.687 -1.824 -0.459 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -3.140 -2.675 0.523 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -3.046 -2.402 1.492 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -2.951 -1.965 -1.652 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -4.062 -3.759 0.231 0.00 0.00 +0.134 C BRANCH 10 11 ATOM 11 C LIG 1 -5.479 -3.215 0.416 0.00 0.00 -0.023 A ATOM 12 C LIG 1 -6.256 -2.899 -0.713 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -7.540 -2.372 -0.567 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -8.049 -2.150 0.707 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -9.280 -1.643 0.846 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -7.296 -2.440 1.838 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -6.011 -2.966 1.696 0.00 0.00 +0.008 A ENDBRANCH 10 11 BRANCH 10 18 ATOM 18 C LIG 1 -3.747 -5.018 1.048 0.00 0.00 -0.023 A ATOM 19 C LIG 1 -2.476 -5.227 1.620 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -2.193 -6.393 2.336 0.00 0.00 +0.038 A ATOM 21 C LIG 1 -3.167 -7.372 2.467 0.00 0.00 +0.123 A ATOM 22 F LIG 1 -2.894 -8.490 3.152 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -4.417 -7.213 1.885 0.00 0.00 +0.038 A ATOM 24 C LIG 1 -4.702 -6.048 1.170 0.00 0.00 +0.008 A ENDBRANCH 10 18 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 25 ATOM 25 C LIG 1 -2.830 0.483 0.498 0.00 0.00 +0.032 C BRANCH 25 26 ATOM 26 C LIG 1 -2.100 1.665 1.145 0.00 0.00 +0.004 C BRANCH 26 27 ATOM 27 C LIG 1 -3.043 2.660 1.832 0.00 0.00 +0.015 C BRANCH 27 28 ATOM 28 C LIG 1 -3.987 3.382 0.860 0.00 0.00 +0.084 C BRANCH 28 29 ATOM 29 N LIG 1 -4.922 4.287 1.546 0.00 0.00 -0.298 NA ATOM 30 C LIG 1 -5.941 4.828 0.619 0.00 0.00 +0.112 C ATOM 31 C LIG 1 -5.629 6.250 0.129 0.00 0.00 +0.175 C ATOM 32 O LIG 1 -5.522 7.207 1.192 0.00 0.00 -0.377 OA ATOM 33 C LIG 1 -5.128 6.617 2.438 0.00 0.00 +0.175 C ATOM 34 C LIG 1 -4.226 5.388 2.250 0.00 0.00 +0.112 C ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 5 25 ENDBRANCH 2 5 BRANCH 1 35 ATOM 35 C LIG 1 1.121 -0.284 -2.313 0.00 0.00 +0.162 C BRANCH 35 36 ATOM 36 C LIG 1 0.948 -1.305 -3.444 0.00 0.00 +0.018 C ATOM 37 C LIG 1 1.869 -1.047 -4.640 0.00 0.00 +0.006 C ATOM 38 C LIG 1 1.270 -1.915 -5.736 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -0.236 -1.891 -5.490 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -0.435 -1.289 -4.099 0.00 0.00 +0.006 C ENDBRANCH 35 36 BRANCH 35 42 ATOM 41 C LIG 1 3.081 0.928 -1.412 0.00 0.00 +0.234 C ATOM 42 N LIG 1 2.516 -0.241 -1.875 0.00 0.00 -0.302 N ATOM 43 H LIG 1 2.883 -1.111 -1.505 0.00 0.00 +0.150 HD ATOM 44 O LIG 1 2.526 2.023 -1.496 0.00 0.00 -0.274 OA BRANCH 41 45 ATOM 45 C LIG 1 4.441 0.745 -0.715 0.00 0.00 +0.163 C BRANCH 45 47 ATOM 46 C LIG 1 6.031 2.065 -2.048 0.00 0.00 +0.213 C ATOM 47 N LIG 1 5.218 1.964 -0.937 0.00 0.00 -0.304 N ATOM 48 H LIG 1 4.774 2.824 -0.635 0.00 0.00 +0.149 HD ATOM 49 O LIG 1 6.258 1.129 -2.806 0.00 0.00 -0.276 OA BRANCH 46 51 ATOM 50 C LIG 1 7.504 3.559 -3.447 0.00 0.00 +0.013 C ATOM 51 C LIG 1 6.620 3.453 -2.216 0.00 0.00 +0.092 C ENDBRANCH 46 51 ENDBRANCH 45 47 BRANCH 45 52 ATOM 52 C LIG 1 4.180 0.484 0.776 0.00 0.00 +0.067 C BRANCH 52 53 ATOM 53 C LIG 1 5.420 0.043 1.519 0.00 0.00 -0.045 A ATOM 54 C LIG 1 6.270 0.989 2.112 0.00 0.00 +0.012 A ATOM 55 C LIG 1 7.441 0.596 2.780 0.00 0.00 -0.018 A ATOM 56 C LIG 1 7.766 -0.777 2.857 0.00 0.00 -0.018 A ATOM 57 C LIG 1 8.940 -1.170 3.521 0.00 0.00 +0.008 A ATOM 58 C LIG 1 9.783 -0.221 4.101 0.00 0.00 +0.001 A ATOM 59 C LIG 1 9.463 1.132 4.026 0.00 0.00 +0.001 A ATOM 60 C LIG 1 6.911 -1.719 2.264 0.00 0.00 +0.009 A ATOM 61 C LIG 1 8.299 1.538 3.370 0.00 0.00 +0.008 A ATOM 62 C LIG 1 5.751 -1.313 1.600 0.00 0.00 +0.004 A ENDBRANCH 52 53 ENDBRANCH 45 52 ENDBRANCH 41 45 ENDBRANCH 35 42 ENDBRANCH 1 35 TORSDOF 18