REMARK Name = BDB013787 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.469 1.890 -0.919 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.730 2.998 -0.492 0.00 0.00 +0.014 A ATOM 3 C LIG 1 -0.629 3.088 -0.809 0.00 0.00 +0.014 A ATOM 4 C LIG 1 -1.247 2.079 -1.561 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -0.487 1.005 -2.043 0.00 0.00 +0.014 A ATOM 6 C LIG 1 0.872 0.914 -1.727 0.00 0.00 +0.014 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.711 2.180 -1.801 0.00 0.00 +0.244 C ATOM 8 N LIG 1 -3.394 0.986 -1.937 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -2.910 0.128 -1.703 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -3.270 3.270 -1.782 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -4.847 0.973 -1.943 0.00 0.00 +0.093 C ATOM 12 C LIG 1 -5.468 1.374 -0.598 0.00 0.00 +0.131 C ATOM 13 N LIG 1 -6.732 0.650 -0.507 0.00 0.00 -0.287 N ATOM 14 C LIG 1 -7.865 1.188 0.077 0.00 0.00 +0.237 C ATOM 15 O LIG 1 -8.986 0.750 -0.215 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -6.829 -0.349 -1.592 0.00 0.00 +0.164 C ATOM 17 C LIG 1 -5.410 -0.419 -2.176 0.00 0.00 +0.055 C BRANCH 16 18 ATOM 18 C LIG 1 -7.282 -1.780 -1.202 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -8.435 -1.856 -0.464 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -8.900 -0.987 -0.209 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -6.713 -2.784 -1.632 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -9.064 -3.109 -0.076 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -8.901 -3.426 1.402 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -9.781 -4.359 1.988 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -9.652 -4.686 3.346 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -8.659 -4.091 4.124 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -7.770 -3.189 3.546 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -10.788 -5.088 1.135 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -11.318 -4.305 -0.072 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -7.883 -2.871 2.191 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -10.560 -3.021 -0.399 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 16 18 BRANCH 14 32 ATOM 32 C LIG 1 -7.716 2.282 1.180 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 N LIG 1 -8.865 3.180 1.004 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -9.767 2.742 1.147 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -8.821 4.150 0.024 0.00 0.00 +0.230 C ATOM 36 O LIG 1 -7.796 4.370 -0.625 0.00 0.00 -0.274 OA BRANCH 35 37 ATOM 37 C LIG 1 -10.109 4.995 -0.187 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -11.409 4.350 0.292 0.00 0.00 +0.034 C BRANCH 37 39 ATOM 39 N LIG 1 -10.189 5.439 -1.601 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 -9.260 5.800 -1.843 0.00 0.00 +0.122 HD ATOM 41 C LIG 1 -10.511 4.371 -2.542 0.00 0.00 +0.101 C ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 -7.644 1.702 2.631 0.00 0.00 -0.011 C ATOM 43 C LIG 1 -6.357 0.875 2.818 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -7.593 2.867 3.648 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -8.851 0.810 2.978 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 14 32 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 47 ATOM 46 N LIG 1 3.422 0.540 -0.183 0.00 0.00 -0.293 N ATOM 47 C LIG 1 2.905 1.802 -0.546 0.00 0.00 +0.247 C ATOM 48 O LIG 1 3.576 2.830 -0.608 0.00 0.00 -0.270 OA BRANCH 46 49 ATOM 49 C LIG 1 2.640 -0.288 0.781 0.00 0.00 +0.078 C ATOM 50 C LIG 1 3.144 -0.152 2.226 0.00 0.00 +0.028 C BRANCH 49 51 ATOM 51 C LIG 1 2.389 -1.752 0.338 0.00 0.00 +0.057 C BRANCH 51 52 ATOM 52 C LIG 1 3.561 -2.688 0.176 0.00 0.00 -0.045 A ATOM 53 C LIG 1 4.241 -3.203 1.289 0.00 0.00 +0.012 A ATOM 54 C LIG 1 5.342 -4.064 1.139 0.00 0.00 -0.018 A ATOM 55 C LIG 1 5.758 -4.441 -0.157 0.00 0.00 -0.018 A ATOM 56 C LIG 1 6.860 -5.300 -0.305 0.00 0.00 +0.008 A ATOM 57 C LIG 1 7.540 -5.784 0.812 0.00 0.00 +0.001 A ATOM 58 C LIG 1 7.128 -5.421 2.089 0.00 0.00 +0.001 A ATOM 59 C LIG 1 5.056 -3.953 -1.267 0.00 0.00 +0.009 A ATOM 60 C LIG 1 6.037 -4.564 2.252 0.00 0.00 +0.008 A ATOM 61 C LIG 1 3.969 -3.088 -1.102 0.00 0.00 +0.004 A ENDBRANCH 51 52 ENDBRANCH 49 51 ENDBRANCH 46 49 BRANCH 46 62 ATOM 62 C LIG 1 4.899 0.460 -0.086 0.00 0.00 +0.131 C BRANCH 62 65 ATOM 63 C LIG 1 7.901 0.323 -0.305 0.00 0.00 +0.237 C ATOM 64 N LIG 1 7.155 1.000 -1.256 0.00 0.00 -0.291 N ATOM 65 C LIG 1 5.684 0.821 -1.377 0.00 0.00 +0.098 C ATOM 66 C LIG 1 5.432 -0.191 -2.506 0.00 0.00 +0.059 C ATOM 67 C LIG 1 6.143 0.229 -3.779 0.00 0.00 -0.041 A ATOM 68 C LIG 1 7.239 1.119 -3.724 0.00 0.00 -0.027 A ATOM 69 C LIG 1 7.870 1.503 -4.915 0.00 0.00 +0.005 A ATOM 70 C LIG 1 7.445 0.988 -6.139 0.00 0.00 +0.000 A ATOM 71 C LIG 1 6.381 0.089 -6.187 0.00 0.00 +0.000 A ATOM 72 C LIG 1 5.731 -0.293 -5.012 0.00 0.00 +0.004 A ATOM 73 C LIG 1 7.711 1.714 -2.408 0.00 0.00 +0.143 C ATOM 74 O LIG 1 7.365 -0.359 0.580 0.00 0.00 -0.274 OA BRANCH 63 75 ATOM 75 C LIG 1 9.451 0.433 -0.278 0.00 0.00 +0.164 C BRANCH 75 76 ATOM 76 C LIG 1 10.178 -0.833 -0.841 0.00 0.00 -0.011 C ATOM 77 C LIG 1 11.703 -0.610 -0.748 0.00 0.00 +0.013 C ATOM 78 C LIG 1 9.821 -1.053 -2.322 0.00 0.00 +0.013 C ATOM 79 C LIG 1 9.832 -2.127 -0.074 0.00 0.00 +0.013 C ENDBRANCH 75 76 BRANCH 75 81 ATOM 80 C LIG 1 9.796 1.934 1.658 0.00 0.00 +0.230 C ATOM 81 N LIG 1 9.769 0.651 1.143 0.00 0.00 -0.302 N ATOM 82 H LIG 1 9.393 -0.058 1.763 0.00 0.00 +0.150 HD ATOM 83 O LIG 1 9.789 2.940 0.950 0.00 0.00 -0.274 OA BRANCH 80 84 ATOM 84 C LIG 1 9.817 1.987 3.203 0.00 0.00 +0.137 C ATOM 85 C LIG 1 8.391 1.812 3.723 0.00 0.00 +0.034 C BRANCH 84 87 ATOM 86 C LIG 1 11.786 3.376 3.509 0.00 0.00 +0.101 C ATOM 87 N LIG 1 10.341 3.283 3.686 0.00 0.00 -0.309 NA ATOM 88 H LIG 1 9.901 4.016 3.123 0.00 0.00 +0.122 HD ENDBRANCH 84 87 ENDBRANCH 80 84 ENDBRANCH 75 81 ENDBRANCH 63 75 ENDBRANCH 62 65 ENDBRANCH 46 62 ENDBRANCH 1 47 TORSDOF 20