REMARK Name = BDB044713 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.830 -2.214 -0.865 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 0.252 -0.853 -0.856 0.00 0.00 +0.230 C ATOM 3 N LIG 1 -0.704 -1.579 -0.176 0.00 0.00 -0.309 N ATOM 4 H LIG 1 -0.816 -1.409 0.815 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.335 -0.861 -2.084 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 1.220 -0.027 0.035 0.00 0.00 +0.141 C BRANCH 6 7 ATOM 7 N LIG 1 2.199 0.673 -0.827 0.00 0.00 -0.295 NA ATOM 8 H LIG 1 1.862 0.595 -1.798 0.00 0.00 +0.123 HD BRANCH 7 9 ATOM 9 C LIG 1 3.576 0.122 -0.792 0.00 0.00 +0.145 C BRANCH 9 10 ATOM 10 C LIG 1 4.431 1.020 -1.739 0.00 0.00 +0.233 C ATOM 11 N LIG 1 5.087 2.127 -1.196 0.00 0.00 -0.300 N ATOM 12 C LIG 1 4.792 2.656 0.135 0.00 0.00 +0.110 C ATOM 13 C LIG 1 5.608 3.898 0.481 0.00 0.00 +0.050 C ATOM 14 C LIG 1 7.051 3.722 0.018 0.00 0.00 +0.124 C ATOM 15 C LIG 1 7.119 3.504 -1.500 0.00 0.00 +0.050 C ATOM 16 C LIG 1 5.800 3.021 -2.100 0.00 0.00 +0.110 C ATOM 17 O LIG 1 4.494 0.763 -2.947 0.00 0.00 -0.274 OA BRANCH 14 18 ATOM 18 O LIG 1 7.782 4.888 0.409 0.00 0.00 -0.351 OA BRANCH 18 19 ATOM 19 C LIG 1 9.197 4.709 0.374 0.00 0.00 +0.322 C BRANCH 19 20 ATOM 20 O LIG 1 9.618 3.755 1.341 0.00 0.00 -0.357 OA ATOM 21 C LIG 1 11.028 3.592 1.329 0.00 0.00 +0.196 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 9 10 BRANCH 9 22 ATOM 22 C LIG 1 3.736 -1.343 -1.281 0.00 0.00 +0.063 C BRANCH 22 23 ATOM 23 C LIG 1 3.674 -2.394 -0.191 0.00 0.00 -0.045 A ATOM 24 C LIG 1 2.780 -3.466 -0.297 0.00 0.00 +0.004 A ATOM 25 C LIG 1 2.744 -4.459 0.684 0.00 0.00 +0.000 A ATOM 26 C LIG 1 3.600 -4.392 1.781 0.00 0.00 +0.000 A ATOM 27 C LIG 1 4.505 -3.340 1.890 0.00 0.00 +0.000 A ATOM 28 C LIG 1 4.550 -2.353 0.904 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 9 22 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 29 ATOM 29 C LIG 1 0.429 1.036 0.831 0.00 0.00 +0.028 C BRANCH 29 30 ATOM 30 C LIG 1 1.242 1.727 1.934 0.00 0.00 +0.002 C BRANCH 30 32 ATOM 31 C LIG 1 1.619 -0.318 3.440 0.00 0.00 +0.004 C ATOM 32 C LIG 1 1.085 1.101 3.324 0.00 0.00 -0.003 C ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 6 29 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 33 ATOM 33 C LIG 1 -2.187 -3.543 -0.164 0.00 0.00 +0.028 C BRANCH 33 34 ATOM 34 C LIG 1 -1.063 -4.608 -0.168 0.00 0.00 -0.009 C ATOM 35 C LIG 1 -1.496 -5.854 0.639 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -1.793 -7.088 -0.218 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -2.494 -6.721 -1.519 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -1.672 -5.750 -2.368 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -0.595 -5.011 -1.573 0.00 0.00 +0.003 C ENDBRANCH 33 34 ENDBRANCH 1 33 BRANCH 1 40 ATOM 40 C LIG 1 -3.074 -1.267 -0.900 0.00 0.00 +0.135 C BRANCH 40 41 ATOM 41 O LIG 1 -3.434 -0.869 0.431 0.00 0.00 -0.390 OA ATOM 42 H LIG 1 -3.820 -1.653 0.867 0.00 0.00 +0.210 HD ENDBRANCH 40 41 BRANCH 40 43 ATOM 43 C LIG 1 -2.846 -0.019 -1.780 0.00 0.00 +0.046 C BRANCH 43 44 ATOM 44 C LIG 1 -4.036 0.959 -1.978 0.00 0.00 +0.080 C BRANCH 44 45 ATOM 45 C LIG 1 -4.024 2.086 -0.940 0.00 0.00 +0.216 C ATOM 46 N LIG 1 -4.085 1.696 0.371 0.00 0.00 -0.314 N ATOM 47 H LIG 1 -3.901 0.716 0.591 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 -4.022 3.270 -1.273 0.00 0.00 -0.276 OA BRANCH 46 49 ATOM 49 C LIG 1 -4.135 2.660 1.456 0.00 0.00 +0.123 C BRANCH 49 50 ATOM 50 C LIG 1 -5.526 3.307 1.591 0.00 0.00 +0.123 C BRANCH 50 51 ATOM 51 N LIG 1 -6.527 2.269 1.849 0.00 0.00 -0.312 N ATOM 52 H LIG 1 -6.339 1.436 1.289 0.00 0.00 +0.149 HD BRANCH 51 53 ATOM 53 C LIG 1 -7.845 2.568 1.875 0.00 0.00 +0.216 A ATOM 54 N LIG 1 -8.342 3.737 2.379 0.00 0.00 -0.298 N ATOM 55 H LIG 1 -7.816 4.472 2.815 0.00 0.00 +0.171 HD ATOM 56 C LIG 1 -9.699 3.672 2.240 0.00 0.00 +0.213 A ATOM 57 N LIG 1 -10.019 2.520 1.702 0.00 0.00 -0.112 NA ATOM 58 N LIG 1 -8.848 1.823 1.469 0.00 0.00 -0.112 NA BRANCH 56 59 ATOM 59 N LIG 1 -10.499 4.671 2.643 0.00 0.00 -0.328 N ATOM 60 H LIG 1 -11.466 4.583 2.333 0.00 0.00 +0.145 HD ATOM 61 H LIG 1 -10.174 5.630 2.588 0.00 0.00 +0.145 HD ENDBRANCH 56 59 ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 44 45 BRANCH 44 62 ATOM 62 C LIG 1 -5.434 0.302 -2.121 0.00 0.00 -0.005 C ATOM 63 C LIG 1 -6.552 1.347 -2.248 0.00 0.00 +0.008 C ATOM 64 C LIG 1 -5.493 -0.608 -3.356 0.00 0.00 +0.008 C ENDBRANCH 44 62 ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 26