REMARK Name = BDB055131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.483 -3.085 -0.435 0.00 0.00 +0.188 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.215 -1.899 0.499 0.00 0.00 +0.188 C BRANCH 2 3 ATOM 3 O LIG 1 1.088 -2.132 1.347 0.00 0.00 -0.375 OA BRANCH 3 4 ATOM 4 C LIG 1 -0.165 -1.842 0.729 0.00 0.00 +0.188 C BRANCH 4 5 ATOM 5 C LIG 1 -1.280 -2.302 1.667 0.00 0.00 +0.188 C BRANCH 5 6 ATOM 6 O LIG 1 -2.587 -2.041 1.157 0.00 0.00 -0.368 OA BRANCH 6 7 ATOM 7 C LIG 1 -2.975 -0.668 1.273 0.00 0.00 +0.255 C BRANCH 7 8 ATOM 8 C LIG 1 -4.497 -0.532 1.372 0.00 0.00 +0.239 C ATOM 9 N LIG 1 -5.177 -1.694 1.070 0.00 0.00 -0.313 N ATOM 10 H LIG 1 -4.580 -2.517 1.039 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -5.041 0.524 1.685 0.00 0.00 -0.273 OA BRANCH 9 12 ATOM 12 C LIG 1 -6.588 -1.885 1.363 0.00 0.00 +0.110 C BRANCH 12 13 ATOM 13 C LIG 1 -7.537 -0.994 0.534 0.00 0.00 +0.035 C ATOM 14 C LIG 1 -8.968 -1.118 1.068 0.00 0.00 +0.164 C ATOM 15 C LIG 1 -9.946 0.032 0.778 0.00 0.00 +0.237 C ATOM 16 O LIG 1 -10.918 0.188 1.530 0.00 0.00 -0.274 OA ATOM 17 N LIG 1 -9.879 0.712 -0.413 0.00 0.00 -0.285 N ATOM 18 C LIG 1 -8.748 0.870 -1.327 0.00 0.00 +0.077 C ATOM 19 C LIG 1 -9.289 1.762 -2.450 0.00 0.00 +0.025 C ATOM 20 C LIG 1 -10.446 2.522 -1.811 0.00 0.00 +0.034 C ATOM 21 C LIG 1 -8.212 -0.426 -1.912 0.00 0.00 +0.023 C ATOM 22 C LIG 1 -11.028 1.524 -0.825 0.00 0.00 +0.162 C ATOM 23 C LIG 1 -7.409 -1.317 -0.959 0.00 0.00 +0.009 C BRANCH 22 24 ATOM 24 C LIG 1 -12.094 0.566 -1.420 0.00 0.00 +0.234 C ATOM 25 N LIG 1 -13.369 0.996 -1.626 0.00 0.00 -0.303 N ATOM 26 H LIG 1 -13.999 0.258 -1.919 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 -11.834 -0.603 -1.717 0.00 0.00 -0.274 OA BRANCH 25 28 ATOM 28 C LIG 1 -13.943 2.324 -1.468 0.00 0.00 +0.134 C BRANCH 28 29 ATOM 29 C LIG 1 -15.270 2.383 -2.219 0.00 0.00 -0.023 A ATOM 30 C LIG 1 -15.287 2.752 -3.576 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -16.492 2.838 -4.281 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -17.695 2.546 -3.639 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -17.695 2.134 -2.313 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -16.493 2.055 -1.603 0.00 0.00 +0.006 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 C LIG 1 -14.040 2.809 -0.024 0.00 0.00 -0.023 A ATOM 36 C LIG 1 -14.189 4.189 0.223 0.00 0.00 +0.006 A ATOM 37 C LIG 1 -14.278 4.681 1.524 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -14.214 3.805 2.604 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -14.077 2.436 2.381 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -14.004 1.940 1.079 0.00 0.00 +0.006 A ENDBRANCH 28 35 ENDBRANCH 25 28 ENDBRANCH 22 24 BRANCH 14 41 ATOM 41 N LIG 1 -9.673 -2.325 0.623 0.00 0.00 -0.302 N ATOM 42 H LIG 1 -10.418 -2.178 -0.054 0.00 0.00 +0.150 HD ATOM 43 C LIG 1 -9.787 -3.424 1.449 0.00 0.00 +0.231 C ATOM 44 O LIG 1 -9.063 -3.602 2.425 0.00 0.00 -0.274 OA BRANCH 43 45 ATOM 45 C LIG 1 -10.903 -4.410 1.033 0.00 0.00 +0.140 C BRANCH 45 46 ATOM 46 N LIG 1 -10.699 -5.749 1.634 0.00 0.00 -0.309 NA ATOM 47 H LIG 1 -10.447 -5.604 2.617 0.00 0.00 +0.122 HD ATOM 48 C LIG 1 -9.599 -6.462 0.990 0.00 0.00 +0.101 C ENDBRANCH 45 46 BRANCH 45 49 ATOM 49 C LIG 1 -12.280 -3.842 1.416 0.00 0.00 +0.025 C ATOM 50 C LIG 1 -12.557 -3.751 2.915 0.00 0.00 +0.006 C ENDBRANCH 45 49 ENDBRANCH 43 45 ENDBRANCH 14 41 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 51 ATOM 51 O LIG 1 1.656 -3.137 -1.606 0.00 0.00 -0.375 OA BRANCH 51 52 ATOM 52 C LIG 1 1.796 -2.064 -2.541 0.00 0.00 +0.188 C BRANCH 52 53 ATOM 53 C LIG 1 3.219 -1.867 -3.080 0.00 0.00 +0.188 C BRANCH 53 54 ATOM 54 O LIG 1 4.048 -1.154 -2.154 0.00 0.00 -0.368 OA BRANCH 54 55 ATOM 55 C LIG 1 3.910 0.264 -2.261 0.00 0.00 +0.255 C BRANCH 55 58 ATOM 56 N LIG 1 5.455 0.210 -0.367 0.00 0.00 -0.313 N ATOM 57 H LIG 1 5.616 -0.745 -0.691 0.00 0.00 +0.149 HD ATOM 58 C LIG 1 4.598 0.995 -1.104 0.00 0.00 +0.239 C ATOM 59 O LIG 1 4.409 2.189 -0.877 0.00 0.00 -0.273 OA BRANCH 56 60 ATOM 60 C LIG 1 6.215 0.703 0.758 0.00 0.00 +0.110 C BRANCH 60 62 ATOM 61 C LIG 1 8.387 0.889 -0.586 0.00 0.00 +0.164 C ATOM 62 C LIG 1 7.405 1.600 0.360 0.00 0.00 +0.035 C ATOM 63 C LIG 1 8.051 2.141 1.647 0.00 0.00 +0.009 C ATOM 64 C LIG 1 9.340 2.934 1.470 0.00 0.00 +0.023 C ATOM 65 C LIG 1 9.368 3.735 0.178 0.00 0.00 +0.077 C ATOM 66 C LIG 1 10.385 4.879 0.236 0.00 0.00 +0.025 C ATOM 67 C LIG 1 10.633 5.176 -1.237 0.00 0.00 +0.034 C ATOM 68 C LIG 1 10.653 3.788 -1.875 0.00 0.00 +0.162 C ATOM 69 N LIG 1 9.801 2.962 -0.988 0.00 0.00 -0.285 N ATOM 70 C LIG 1 9.251 1.797 -1.488 0.00 0.00 +0.237 C ATOM 71 O LIG 1 9.609 1.379 -2.599 0.00 0.00 -0.274 OA BRANCH 68 72 ATOM 72 C LIG 1 12.112 3.292 -1.992 0.00 0.00 +0.234 C ATOM 73 N LIG 1 12.422 2.243 -1.160 0.00 0.00 -0.303 N ATOM 74 H LIG 1 11.712 1.943 -0.514 0.00 0.00 +0.150 HD ATOM 75 O LIG 1 12.937 3.840 -2.720 0.00 0.00 -0.274 OA BRANCH 73 76 ATOM 76 C LIG 1 13.763 1.715 -1.003 0.00 0.00 +0.134 C BRANCH 76 77 ATOM 77 C LIG 1 13.830 0.209 -1.279 0.00 0.00 -0.023 A ATOM 78 C LIG 1 12.799 -0.474 -1.952 0.00 0.00 +0.006 A ATOM 79 C LIG 1 12.903 -1.839 -2.231 0.00 0.00 +0.000 A ATOM 80 C LIG 1 14.046 -2.541 -1.870 0.00 0.00 +0.000 A ATOM 81 C LIG 1 15.086 -1.882 -1.217 0.00 0.00 +0.000 A ATOM 82 C LIG 1 14.984 -0.518 -0.936 0.00 0.00 +0.006 A ENDBRANCH 76 77 BRANCH 76 83 ATOM 83 C LIG 1 14.234 2.133 0.387 0.00 0.00 -0.023 A ATOM 84 C LIG 1 13.830 1.446 1.547 0.00 0.00 +0.006 A ATOM 85 C LIG 1 14.241 1.880 2.808 0.00 0.00 +0.000 A ATOM 86 C LIG 1 15.049 3.010 2.930 0.00 0.00 +0.000 A ATOM 87 C LIG 1 15.445 3.708 1.793 0.00 0.00 +0.000 A ATOM 88 C LIG 1 15.039 3.276 0.528 0.00 0.00 +0.006 A ENDBRANCH 76 83 ENDBRANCH 73 76 ENDBRANCH 68 72 BRANCH 61 90 ATOM 89 C LIG 1 8.950 -1.416 0.165 0.00 0.00 +0.231 C ATOM 90 N LIG 1 9.269 -0.076 0.072 0.00 0.00 -0.302 N ATOM 91 H LIG 1 10.169 0.224 0.412 0.00 0.00 +0.150 HD ATOM 92 O LIG 1 7.869 -1.865 -0.223 0.00 0.00 -0.274 OA BRANCH 89 93 ATOM 93 C LIG 1 10.050 -2.289 0.824 0.00 0.00 +0.140 C BRANCH 93 94 ATOM 94 N LIG 1 9.872 -2.279 2.294 0.00 0.00 -0.309 NA ATOM 95 H LIG 1 10.195 -3.160 2.688 0.00 0.00 +0.122 HD ATOM 96 C LIG 1 10.546 -1.177 2.961 0.00 0.00 +0.101 C ENDBRANCH 93 94 BRANCH 93 98 ATOM 97 C LIG 1 11.138 -4.599 0.615 0.00 0.00 +0.006 C ATOM 98 C LIG 1 9.940 -3.723 0.271 0.00 0.00 +0.025 C ENDBRANCH 93 98 ENDBRANCH 89 93 ENDBRANCH 61 90 ENDBRANCH 60 62 ENDBRANCH 56 60 ENDBRANCH 55 58 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 33