REMARK Name = BDB013771 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.082 0.924 1.246 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -1.015 1.641 0.049 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -0.109 1.236 -0.935 0.00 0.00 +0.006 A ATOM 4 C LIG 1 0.759 0.155 -0.720 0.00 0.00 -0.030 A ATOM 5 C LIG 1 0.732 -0.494 0.521 0.00 0.00 +0.006 A ATOM 6 C LIG 1 -0.200 -0.135 1.501 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -3.054 0.139 2.352 0.00 0.00 -0.307 N ATOM 8 H LIG 1 -2.976 -0.596 1.656 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -2.182 1.201 2.192 0.00 0.00 +0.244 C ATOM 10 O LIG 1 -2.316 2.299 2.711 0.00 0.00 -0.270 OA BRANCH 7 15 ATOM 11 C LIG 1 -6.283 0.416 0.039 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -5.935 0.187 1.352 0.00 0.00 -0.287 N ATOM 13 C LIG 1 -5.770 -1.182 1.843 0.00 0.00 +0.164 C ATOM 14 C LIG 1 -5.049 -1.032 3.186 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -4.321 0.305 3.058 0.00 0.00 +0.093 C ATOM 16 C LIG 1 -5.333 1.147 2.272 0.00 0.00 +0.131 C ATOM 17 O LIG 1 -6.388 -0.519 -0.758 0.00 0.00 -0.274 OA BRANCH 13 18 ATOM 18 C LIG 1 -7.109 -1.923 2.042 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -6.954 -3.271 2.288 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -6.034 -3.686 2.239 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -8.199 -1.365 2.049 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -8.071 -4.168 2.538 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -7.944 -4.904 3.862 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -8.752 -6.044 4.066 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -8.691 -6.748 5.276 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -7.830 -6.319 6.290 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -7.046 -5.179 6.110 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -9.740 -6.424 3.006 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -9.159 -6.321 1.595 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -7.109 -4.472 4.903 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -8.143 -5.186 1.392 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 13 18 BRANCH 11 32 ATOM 32 C LIG 1 -6.573 1.862 -0.415 0.00 0.00 +0.164 C BRANCH 32 34 ATOM 33 C LIG 1 -5.010 2.629 -2.179 0.00 0.00 +0.230 C ATOM 34 N LIG 1 -6.155 1.956 -1.811 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -6.581 1.315 -2.474 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -4.305 3.257 -1.383 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 -4.746 2.595 -3.707 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -3.263 2.844 -3.983 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 39 C LIG 1 -5.599 3.617 -5.769 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -5.627 3.610 -4.314 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 -5.345 4.531 -3.954 0.00 0.00 +0.122 HD ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 32 34 BRANCH 32 42 ATOM 42 C LIG 1 -8.053 2.314 -0.233 0.00 0.00 -0.011 C ATOM 43 C LIG 1 -8.235 3.719 -0.865 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -9.049 1.347 -0.896 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -8.407 2.438 1.262 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 11 32 ENDBRANCH 7 15 ENDBRANCH 1 9 BRANCH 4 46 ATOM 46 C LIG 1 1.641 -0.370 -1.834 0.00 0.00 +0.143 C BRANCH 46 47 ATOM 47 N LIG 1 3.019 0.112 -1.837 0.00 0.00 -0.291 N ATOM 48 C LIG 1 3.967 -0.621 -1.128 0.00 0.00 +0.237 C ATOM 49 O LIG 1 3.628 -1.559 -0.394 0.00 0.00 -0.274 OA BRANCH 48 50 ATOM 50 C LIG 1 5.479 -0.322 -1.340 0.00 0.00 +0.167 C ATOM 51 N LIG 1 6.193 -0.366 -0.054 0.00 0.00 -0.284 N ATOM 52 C LIG 1 6.233 0.809 0.691 0.00 0.00 +0.237 C ATOM 53 O LIG 1 5.923 1.895 0.183 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 6.596 -1.666 0.480 0.00 0.00 +0.144 C ATOM 55 C LIG 1 6.579 -2.830 -0.487 0.00 0.00 -0.027 A ATOM 56 C LIG 1 6.325 -2.648 -1.852 0.00 0.00 -0.040 A ATOM 57 C LIG 1 6.303 -3.760 -2.708 0.00 0.00 +0.004 A ATOM 58 C LIG 1 6.498 -5.050 -2.211 0.00 0.00 +0.000 A ATOM 59 C LIG 1 6.736 -5.238 -0.856 0.00 0.00 +0.000 A ATOM 60 C LIG 1 6.789 -4.136 0.002 0.00 0.00 +0.005 A ATOM 61 C LIG 1 6.078 -1.267 -2.392 0.00 0.00 +0.067 C BRANCH 52 62 ATOM 62 C LIG 1 6.680 0.781 2.179 0.00 0.00 +0.164 C BRANCH 62 63 ATOM 63 C LIG 1 5.495 0.970 3.185 0.00 0.00 -0.011 C ATOM 64 C LIG 1 4.701 2.274 2.962 0.00 0.00 +0.013 C ATOM 65 C LIG 1 4.506 -0.207 3.075 0.00 0.00 +0.013 C ATOM 66 C LIG 1 6.054 0.986 4.626 0.00 0.00 +0.013 C ENDBRANCH 62 63 BRANCH 62 67 ATOM 67 N LIG 1 7.667 1.857 2.292 0.00 0.00 -0.302 N ATOM 68 H LIG 1 7.324 2.778 2.042 0.00 0.00 +0.150 HD ATOM 69 C LIG 1 9.006 1.619 2.035 0.00 0.00 +0.230 C ATOM 70 O LIG 1 9.444 0.483 1.883 0.00 0.00 -0.274 OA BRANCH 69 71 ATOM 71 C LIG 1 9.842 2.920 1.934 0.00 0.00 +0.137 C ATOM 72 C LIG 1 9.724 3.463 0.509 0.00 0.00 +0.034 C BRANCH 71 73 ATOM 73 N LIG 1 11.267 2.710 2.261 0.00 0.00 -0.309 NA ATOM 74 H LIG 1 11.790 3.551 2.013 0.00 0.00 +0.122 HD ATOM 75 C LIG 1 11.460 2.424 3.676 0.00 0.00 +0.101 C ENDBRANCH 71 73 ENDBRANCH 69 71 ENDBRANCH 62 67 ENDBRANCH 52 62 ENDBRANCH 48 50 BRANCH 47 76 ATOM 76 C LIG 1 3.268 1.431 -2.419 0.00 0.00 +0.143 C BRANCH 76 77 ATOM 77 C LIG 1 3.796 1.374 -3.835 0.00 0.00 -0.030 A ATOM 78 C LIG 1 5.050 1.931 -4.146 0.00 0.00 +0.013 A ATOM 79 C LIG 1 5.559 1.926 -5.462 0.00 0.00 -0.018 A ATOM 80 C LIG 1 4.782 1.357 -6.495 0.00 0.00 -0.018 A ATOM 81 C LIG 1 5.276 1.353 -7.811 0.00 0.00 +0.008 A ATOM 82 C LIG 1 6.525 1.903 -8.102 0.00 0.00 +0.001 A ATOM 83 C LIG 1 7.295 2.457 -7.083 0.00 0.00 +0.001 A ATOM 84 C LIG 1 3.526 0.807 -6.187 0.00 0.00 +0.009 A ATOM 85 C LIG 1 6.817 2.469 -5.772 0.00 0.00 +0.008 A ATOM 86 C LIG 1 3.038 0.820 -4.876 0.00 0.00 +0.006 A ENDBRANCH 76 77 ENDBRANCH 47 76 ENDBRANCH 46 47 ENDBRANCH 4 46 TORSDOF 19