REMARK Name = BDB043824 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.712 -1.068 -0.062 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.600 0.256 -0.964 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -3.067 0.026 -0.090 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.270 -0.070 -1.101 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.577 0.372 -2.021 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.297 1.121 -1.907 0.00 0.00 +0.105 C BRANCH 6 7 ATOM 7 C LIG 1 -4.830 0.918 -1.826 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -5.336 -0.407 -2.450 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.856 -1.649 -1.673 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.765 -2.853 -1.893 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -7.187 -2.588 -1.397 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -7.587 -1.112 -1.470 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -6.875 -0.390 -2.608 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -2.879 2.618 -1.767 0.00 0.00 +0.177 C BRANCH 14 19 ATOM 15 N LIG 1 -2.647 4.859 1.047 0.00 0.00 -0.264 N ATOM 16 C LIG 1 -2.375 3.623 1.573 0.00 0.00 +0.403 C ATOM 17 O LIG 1 -1.879 3.360 2.656 0.00 0.00 -0.226 OA ATOM 18 O LIG 1 -2.719 2.651 0.674 0.00 0.00 -0.443 OA ATOM 19 C LIG 1 -3.341 3.276 -0.461 0.00 0.00 +0.225 C ATOM 20 C LIG 1 -2.930 4.733 -0.354 0.00 0.00 +0.158 C BRANCH 15 22 ATOM 21 C LIG 1 -0.774 6.455 1.312 0.00 0.00 +0.024 C ATOM 22 C LIG 1 -2.215 6.108 1.646 0.00 0.00 +0.108 C ENDBRANCH 15 22 ENDBRANCH 14 19 BRANCH 14 23 ATOM 23 O LIG 1 -3.392 3.373 -2.872 0.00 0.00 -0.386 OA ATOM 24 H LIG 1 -2.925 3.059 -3.669 0.00 0.00 +0.210 HD ENDBRANCH 14 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 N LIG 1 0.628 -1.440 -0.526 0.00 0.00 -0.303 N ATOM 26 H LIG 1 0.992 -0.922 -1.322 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 1.178 -2.655 -0.185 0.00 0.00 +0.217 C ATOM 28 O LIG 1 0.589 -3.442 0.552 0.00 0.00 -0.275 OA BRANCH 27 29 ATOM 29 C LIG 1 2.507 -2.978 -0.868 0.00 0.00 +0.088 C BRANCH 29 30 ATOM 30 C LIG 1 3.583 -1.890 -0.677 0.00 0.00 +0.109 C BRANCH 30 31 ATOM 31 C LIG 1 4.076 -1.776 0.758 0.00 0.00 +0.216 C ATOM 32 N LIG 1 5.420 -1.474 0.973 0.00 0.00 -0.302 N ATOM 33 C LIG 1 5.884 -1.470 2.353 0.00 0.00 +0.132 C ATOM 34 O LIG 1 3.295 -1.942 1.698 0.00 0.00 -0.276 OA BRANCH 32 35 ATOM 35 C LIG 1 6.261 -0.749 0.002 0.00 0.00 +0.135 C BRANCH 35 36 ATOM 36 C LIG 1 6.135 0.775 0.131 0.00 0.00 +0.181 C BRANCH 36 37 ATOM 37 O LIG 1 4.794 1.166 -0.161 0.00 0.00 -0.352 OA BRANCH 37 38 ATOM 38 C LIG 1 4.534 2.502 0.250 0.00 0.00 +0.322 C BRANCH 38 39 ATOM 39 O LIG 1 3.147 2.807 0.178 0.00 0.00 -0.352 OA BRANCH 39 40 ATOM 40 C LIG 1 2.307 1.864 0.853 0.00 0.00 +0.190 C BRANCH 40 41 ATOM 41 C LIG 1 2.669 1.577 2.317 0.00 0.00 +0.187 C BRANCH 41 42 ATOM 42 O LIG 1 2.854 2.757 3.103 0.00 0.00 -0.381 OA ATOM 43 C LIG 1 1.651 3.489 3.308 0.00 0.00 +0.194 C ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 30 31 ENDBRANCH 29 30 BRANCH 29 44 ATOM 44 C LIG 1 2.981 -4.387 -0.443 0.00 0.00 +0.048 C BRANCH 44 45 ATOM 45 C LIG 1 4.266 -4.836 -1.100 0.00 0.00 -0.047 A ATOM 46 C LIG 1 4.311 -5.110 -2.475 0.00 0.00 +0.003 A ATOM 47 C LIG 1 5.507 -5.502 -3.077 0.00 0.00 +0.000 A ATOM 48 C LIG 1 6.666 -5.631 -2.312 0.00 0.00 +0.000 A ATOM 49 C LIG 1 6.630 -5.366 -0.944 0.00 0.00 +0.000 A ATOM 50 C LIG 1 5.436 -4.970 -0.341 0.00 0.00 +0.003 A ENDBRANCH 44 45 ENDBRANCH 29 44 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 51 ATOM 51 C LIG 1 -0.665 -0.487 1.362 0.00 0.00 +0.086 C BRANCH 51 52 ATOM 52 C LIG 1 -1.963 -0.571 2.096 0.00 0.00 +0.038 A ATOM 53 N LIG 1 -2.468 0.466 2.845 0.00 0.00 -0.348 N ATOM 54 H LIG 1 -2.058 1.388 2.974 0.00 0.00 +0.166 HD ATOM 55 C LIG 1 -3.683 0.070 3.328 0.00 0.00 +0.196 A ATOM 56 N LIG 1 -3.968 -1.160 2.969 0.00 0.00 -0.244 NA ATOM 57 C LIG 1 -2.886 -1.585 2.244 0.00 0.00 +0.133 A ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 24