REMARK Name = BDB044673 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.323 -1.654 0.264 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.490 -0.467 0.988 0.00 0.00 +0.014 A ATOM 3 C LIG 1 1.611 0.343 0.749 0.00 0.00 +0.014 A ATOM 4 C LIG 1 2.549 -0.036 -0.216 0.00 0.00 +0.037 A ATOM 5 C LIG 1 2.378 -1.226 -0.933 0.00 0.00 +0.014 A ATOM 6 C LIG 1 1.274 -2.038 -0.686 0.00 0.00 +0.014 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -2.074 -1.873 0.470 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -2.046 -0.863 0.452 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -0.862 -2.535 0.428 0.00 0.00 +0.248 C ATOM 10 O LIG 1 -0.673 -3.745 0.444 0.00 0.00 -0.270 OA BRANCH 7 18 ATOM 11 C LIG 1 -9.013 -0.543 -1.141 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -8.157 -1.550 -0.662 0.00 0.00 -0.284 N ATOM 13 C LIG 1 -8.076 -2.802 -1.474 0.00 0.00 +0.167 C ATOM 14 C LIG 1 -7.280 -3.890 -0.725 0.00 0.00 +0.067 C ATOM 15 C LIG 1 -5.923 -3.398 -0.328 0.00 0.00 -0.040 A ATOM 16 C LIG 1 -5.741 -2.043 -0.054 0.00 0.00 -0.025 A ATOM 17 C LIG 1 -4.449 -1.575 0.252 0.00 0.00 +0.028 A ATOM 18 C LIG 1 -3.352 -2.447 0.292 0.00 0.00 +0.034 A ATOM 19 C LIG 1 -3.570 -3.807 0.086 0.00 0.00 +0.023 A ATOM 20 C LIG 1 -4.847 -4.281 -0.215 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -6.891 -1.071 -0.092 0.00 0.00 +0.144 C ATOM 22 O LIG 1 -9.703 -0.705 -2.153 0.00 0.00 -0.274 OA BRANCH 13 23 ATOM 23 C LIG 1 -9.418 -3.503 -1.806 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -10.401 -3.373 -0.847 0.00 0.00 -0.307 N ATOM 25 H LIG 1 -10.320 -2.564 -0.248 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -9.532 -4.254 -2.773 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -11.739 -3.910 -1.052 0.00 0.00 +0.103 C ATOM 28 C LIG 1 -12.531 -3.964 0.246 0.00 0.00 -0.024 A ATOM 29 C LIG 1 -13.929 -4.120 0.165 0.00 0.00 -0.042 A ATOM 30 C LIG 1 -14.703 -4.212 1.327 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -14.091 -4.163 2.579 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -12.706 -4.042 2.670 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -14.564 -4.238 -1.195 0.00 0.00 +0.035 C ATOM 34 C LIG 1 -14.002 -3.179 -2.131 0.00 0.00 +0.007 C ATOM 35 C LIG 1 -11.930 -3.957 1.514 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -12.471 -3.102 -2.147 0.00 0.00 +0.027 C ENDBRANCH 24 27 ENDBRANCH 13 23 BRANCH 11 37 ATOM 37 C LIG 1 -9.161 0.771 -0.315 0.00 0.00 +0.164 C BRANCH 37 38 ATOM 38 C LIG 1 -10.280 0.728 0.775 0.00 0.00 -0.011 C ATOM 39 C LIG 1 -11.661 0.370 0.190 0.00 0.00 +0.013 C ATOM 40 C LIG 1 -10.386 2.109 1.463 0.00 0.00 +0.013 C ATOM 41 C LIG 1 -9.933 -0.298 1.868 0.00 0.00 +0.013 C ENDBRANCH 37 38 BRANCH 37 43 ATOM 42 C LIG 1 -8.537 2.876 -1.477 0.00 0.00 +0.230 C ATOM 43 N LIG 1 -9.404 1.816 -1.310 0.00 0.00 -0.302 N ATOM 44 H LIG 1 -10.016 1.557 -2.080 0.00 0.00 +0.150 HD ATOM 45 O LIG 1 -7.629 3.111 -0.676 0.00 0.00 -0.274 OA BRANCH 42 46 ATOM 46 C LIG 1 -8.852 3.793 -2.687 0.00 0.00 +0.137 C ATOM 47 C LIG 1 -8.725 3.027 -4.003 0.00 0.00 +0.034 C BRANCH 46 49 ATOM 48 C LIG 1 -8.501 6.139 -3.238 0.00 0.00 +0.101 C ATOM 49 N LIG 1 -7.902 4.931 -2.688 0.00 0.00 -0.309 NA ATOM 50 H LIG 1 -7.625 5.104 -1.716 0.00 0.00 +0.122 HD ENDBRANCH 46 49 ENDBRANCH 42 46 ENDBRANCH 37 43 ENDBRANCH 11 37 ENDBRANCH 7 18 ENDBRANCH 1 9 BRANCH 4 51 ATOM 51 C LIG 1 3.745 0.781 -0.532 0.00 0.00 +0.244 C ATOM 52 N LIG 1 4.369 1.414 0.525 0.00 0.00 -0.307 N ATOM 53 H LIG 1 4.100 1.136 1.461 0.00 0.00 +0.149 HD ATOM 54 O LIG 1 4.184 0.797 -1.675 0.00 0.00 -0.270 OA BRANCH 52 55 ATOM 55 C LIG 1 5.726 1.891 0.329 0.00 0.00 +0.093 C ATOM 56 C LIG 1 6.749 0.751 0.215 0.00 0.00 +0.131 C ATOM 57 N LIG 1 7.994 1.275 0.767 0.00 0.00 -0.287 N ATOM 58 C LIG 1 9.233 0.859 0.303 0.00 0.00 +0.237 C ATOM 59 O LIG 1 10.210 1.617 0.335 0.00 0.00 -0.274 OA ATOM 60 C LIG 1 7.785 2.631 1.294 0.00 0.00 +0.164 C ATOM 61 C LIG 1 6.262 2.713 1.489 0.00 0.00 +0.055 C BRANCH 60 62 ATOM 62 C LIG 1 8.516 2.927 2.623 0.00 0.00 +0.234 C ATOM 63 N LIG 1 9.855 3.208 2.475 0.00 0.00 -0.307 N ATOM 64 H LIG 1 10.303 2.926 1.597 0.00 0.00 +0.149 HD ATOM 65 O LIG 1 7.952 2.929 3.715 0.00 0.00 -0.274 OA BRANCH 63 66 ATOM 66 C LIG 1 10.707 3.613 3.583 0.00 0.00 +0.103 C ATOM 67 C LIG 1 12.163 3.436 3.193 0.00 0.00 -0.024 A ATOM 68 C LIG 1 12.964 4.526 2.803 0.00 0.00 -0.042 A ATOM 69 C LIG 1 14.297 4.301 2.424 0.00 0.00 +0.004 A ATOM 70 C LIG 1 14.829 3.013 2.415 0.00 0.00 +0.000 A ATOM 71 C LIG 1 14.040 1.934 2.797 0.00 0.00 +0.000 A ATOM 72 C LIG 1 12.454 5.945 2.847 0.00 0.00 +0.035 C ATOM 73 C LIG 1 10.937 6.050 2.970 0.00 0.00 +0.007 C ATOM 74 C LIG 1 12.716 2.144 3.182 0.00 0.00 +0.006 A ATOM 75 C LIG 1 10.410 5.064 4.008 0.00 0.00 +0.027 C ENDBRANCH 63 66 ENDBRANCH 60 62 BRANCH 58 76 ATOM 76 C LIG 1 9.367 -0.621 -0.169 0.00 0.00 +0.164 C BRANCH 76 77 ATOM 77 C LIG 1 9.773 -1.611 0.973 0.00 0.00 -0.011 C ATOM 78 C LIG 1 9.742 -3.052 0.418 0.00 0.00 +0.013 C ATOM 79 C LIG 1 11.183 -1.331 1.522 0.00 0.00 +0.013 C ATOM 80 C LIG 1 8.785 -1.549 2.153 0.00 0.00 +0.013 C ENDBRANCH 76 77 BRANCH 76 81 ATOM 81 N LIG 1 10.333 -0.627 -1.264 0.00 0.00 -0.302 N ATOM 82 H LIG 1 11.318 -0.478 -1.064 0.00 0.00 +0.150 HD ATOM 83 C LIG 1 9.970 -0.348 -2.564 0.00 0.00 +0.230 C ATOM 84 O LIG 1 8.803 -0.205 -2.915 0.00 0.00 -0.274 OA BRANCH 83 85 ATOM 85 C LIG 1 11.175 -0.143 -3.514 0.00 0.00 +0.137 C ATOM 86 C LIG 1 10.772 -0.262 -4.981 0.00 0.00 +0.034 C BRANCH 85 87 ATOM 87 N LIG 1 12.324 -0.999 -3.127 0.00 0.00 -0.309 NA ATOM 88 H LIG 1 13.139 -0.693 -3.660 0.00 0.00 +0.122 HD ATOM 89 C LIG 1 12.107 -2.418 -3.394 0.00 0.00 +0.101 C ENDBRANCH 85 87 ENDBRANCH 83 85 ENDBRANCH 76 81 ENDBRANCH 58 76 ENDBRANCH 52 55 ENDBRANCH 4 51 TORSDOF 18