REMARK Name = BDB043395 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.162 -1.774 -0.873 0.00 0.00 +0.242 C ATOM 2 N LIG 1 -0.372 -1.865 0.402 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.425 -1.008 0.939 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.031 -2.634 -1.726 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.331 -2.913 0.771 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -1.006 -3.420 2.193 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 0.057 -4.542 2.265 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -0.533 -5.902 1.835 0.00 0.00 +0.003 C ATOM 9 C LIG 1 0.514 -6.882 1.296 0.00 0.00 +0.000 C ATOM 10 C LIG 1 1.869 -6.704 1.968 0.00 0.00 +0.000 C ATOM 11 C LIG 1 2.428 -5.291 1.784 0.00 0.00 +0.000 C ATOM 12 C LIG 1 1.354 -4.241 1.503 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -2.788 -2.361 0.690 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 -2.901 -1.146 1.428 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -2.703 -1.337 2.359 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -3.219 -2.130 -0.768 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 -4.674 -1.661 -1.008 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 -4.739 -0.136 -0.837 0.00 0.00 +0.216 C ATOM 19 N LIG 1 -5.282 0.350 0.329 0.00 0.00 -0.315 N ATOM 20 H LIG 1 -5.744 -0.281 0.965 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -4.292 0.612 -1.708 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 -5.510 1.771 0.503 0.00 0.00 +0.102 C BRANCH 22 23 ATOM 23 C LIG 1 -6.701 2.250 -0.317 0.00 0.00 +0.005 C BRANCH 23 24 ATOM 24 C LIG 1 -6.827 3.772 -0.437 0.00 0.00 -0.027 C BRANCH 24 25 ATOM 25 N LIG 1 -7.342 4.518 0.795 0.00 0.00 +0.425 N ATOM 26 C LIG 1 -6.215 4.872 1.765 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -5.703 6.290 1.560 0.00 0.00 +0.146 C ATOM 28 O LIG 1 -6.711 7.282 1.779 0.00 0.00 -0.383 OA ATOM 29 C LIG 1 -8.034 6.837 1.444 0.00 0.00 +0.146 C ATOM 30 C LIG 1 -8.014 5.807 0.328 0.00 0.00 +0.000 C ATOM 31 O LIG 1 -8.275 3.748 1.450 0.00 0.00 -0.292 OA ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 32 ATOM 32 C LIG 1 -5.779 -2.495 -0.303 0.00 0.00 -0.005 C ATOM 33 C LIG 1 -7.184 -2.061 -0.746 0.00 0.00 +0.008 C ATOM 34 C LIG 1 -5.641 -3.995 -0.613 0.00 0.00 +0.008 C ENDBRANCH 17 32 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 35 ATOM 35 C LIG 1 1.053 -0.527 -1.087 0.00 0.00 +0.205 C BRANCH 35 36 ATOM 36 O LIG 1 2.422 -0.842 -0.819 0.00 0.00 -0.355 OA BRANCH 36 37 ATOM 37 C LIG 1 2.871 -0.447 0.478 0.00 0.00 +0.209 C BRANCH 37 38 ATOM 38 C LIG 1 3.070 1.083 0.613 0.00 0.00 +0.245 C ATOM 39 N LIG 1 3.970 1.754 -0.211 0.00 0.00 -0.299 N ATOM 40 C LIG 1 4.120 3.192 0.012 0.00 0.00 +0.110 C ATOM 41 C LIG 1 5.216 3.820 -0.841 0.00 0.00 +0.050 C ATOM 42 C LIG 1 6.419 2.886 -0.928 0.00 0.00 +0.124 C ATOM 43 C LIG 1 6.024 1.540 -1.549 0.00 0.00 +0.050 C ATOM 44 C LIG 1 4.530 1.244 -1.459 0.00 0.00 +0.110 C ATOM 45 O LIG 1 2.417 1.692 1.469 0.00 0.00 -0.273 OA BRANCH 42 46 ATOM 46 O LIG 1 7.443 3.450 -1.749 0.00 0.00 -0.351 OA BRANCH 46 47 ATOM 47 C LIG 1 8.333 4.301 -1.034 0.00 0.00 +0.322 C BRANCH 47 48 ATOM 48 O LIG 1 9.244 4.946 -1.916 0.00 0.00 -0.357 OA ATOM 49 C LIG 1 10.114 4.021 -2.552 0.00 0.00 +0.196 C ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 42 46 ENDBRANCH 37 38 BRANCH 37 50 ATOM 50 C LIG 1 4.149 -1.231 0.823 0.00 0.00 +0.076 C BRANCH 50 51 ATOM 51 C LIG 1 4.682 -0.982 2.212 0.00 0.00 -0.044 A ATOM 52 C LIG 1 4.098 -1.595 3.325 0.00 0.00 +0.004 A ATOM 53 C LIG 1 4.591 -1.357 4.609 0.00 0.00 +0.000 A ATOM 54 C LIG 1 5.673 -0.500 4.792 0.00 0.00 +0.000 A ATOM 55 C LIG 1 6.258 0.123 3.693 0.00 0.00 +0.000 A ATOM 56 C LIG 1 5.767 -0.118 2.410 0.00 0.00 +0.004 A ENDBRANCH 50 51 ENDBRANCH 37 50 ENDBRANCH 36 37 ENDBRANCH 35 36 BRANCH 35 57 ATOM 57 C LIG 1 0.926 0.034 -2.513 0.00 0.00 +0.041 C BRANCH 57 58 ATOM 58 C LIG 1 1.687 -0.742 -3.594 0.00 0.00 +0.003 C BRANCH 58 60 ATOM 59 C LIG 1 2.290 -0.825 -6.040 0.00 0.00 +0.004 C ATOM 60 C LIG 1 1.552 -0.056 -4.955 0.00 0.00 -0.003 C ENDBRANCH 58 60 ENDBRANCH 57 58 ENDBRANCH 35 57 ENDBRANCH 1 35 TORSDOF 25