REMARK Name = BDB055119 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.057 0.871 0.803 0.00 0.00 +0.103 C ATOM 2 C LIG 1 0.180 2.307 0.414 0.00 0.00 +0.250 C ATOM 3 O LIG 1 1.056 3.110 0.212 0.00 0.00 -0.282 OA ATOM 4 C LIG 1 -1.292 2.382 0.397 0.00 0.00 +0.250 C ATOM 5 O LIG 1 -2.070 3.266 0.147 0.00 0.00 -0.282 OA ATOM 6 C LIG 1 -1.322 0.936 0.779 0.00 0.00 +0.103 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -2.422 0.222 0.960 0.00 0.00 -0.339 N ATOM 8 H LIG 1 -3.326 0.702 0.915 0.00 0.00 +0.146 HD BRANCH 7 9 ATOM 9 C LIG 1 -2.554 -1.198 0.662 0.00 0.00 +0.101 C BRANCH 9 10 ATOM 10 C LIG 1 -2.970 -1.385 -0.801 0.00 0.00 +0.019 C BRANCH 10 11 ATOM 11 C LIG 1 -2.912 -2.851 -1.242 0.00 0.00 +0.003 C BRANCH 11 12 ATOM 12 C LIG 1 -4.273 -3.525 -1.456 0.00 0.00 +0.019 C BRANCH 12 13 ATOM 13 C LIG 1 -5.107 -3.697 -0.185 0.00 0.00 +0.104 C BRANCH 13 14 ATOM 14 N LIG 1 -6.058 -2.622 0.006 0.00 0.00 -0.313 N ATOM 15 H LIG 1 -6.577 -2.287 -0.801 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 -6.724 -2.475 1.210 0.00 0.00 +0.238 C ATOM 17 O LIG 1 -6.340 -3.029 2.234 0.00 0.00 -0.273 OA BRANCH 16 18 ATOM 18 C LIG 1 -7.950 -1.515 1.164 0.00 0.00 +0.189 C BRANCH 18 19 ATOM 19 C LIG 1 -9.177 -1.976 1.941 0.00 0.00 -0.018 A ATOM 20 C LIG 1 -9.428 -3.323 2.245 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -10.599 -3.696 2.906 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -11.548 -2.741 3.247 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -11.313 -1.396 2.950 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -10.142 -1.022 2.301 0.00 0.00 +0.006 A ENDBRANCH 18 19 BRANCH 18 25 ATOM 25 N LIG 1 -8.351 -1.252 -0.227 0.00 0.00 -0.299 N ATOM 26 H LIG 1 -9.051 -1.891 -0.610 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 -8.368 0.045 -0.720 0.00 0.00 +0.234 C ATOM 28 O LIG 1 -7.956 1.013 -0.080 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 -9.001 0.190 -2.122 0.00 0.00 +0.162 C ATOM 30 N LIG 1 -10.238 0.967 -2.028 0.00 0.00 -0.285 N ATOM 31 C LIG 1 -10.019 2.345 -2.449 0.00 0.00 +0.077 C ATOM 32 C LIG 1 -10.428 3.382 -1.408 0.00 0.00 +0.023 C ATOM 33 C LIG 1 -11.913 3.417 -1.032 0.00 0.00 +0.010 C ATOM 34 C LIG 1 -12.824 2.574 -1.932 0.00 0.00 +0.044 C ATOM 35 C LIG 1 -12.779 1.068 -1.584 0.00 0.00 +0.164 C ATOM 36 C LIG 1 -8.516 2.445 -2.748 0.00 0.00 +0.025 C ATOM 37 C LIG 1 -11.399 0.341 -1.665 0.00 0.00 +0.237 C ATOM 38 O LIG 1 -11.347 -0.852 -1.322 0.00 0.00 -0.274 OA ATOM 39 C LIG 1 -8.105 1.011 -3.045 0.00 0.00 +0.034 C BRANCH 35 40 ATOM 40 N LIG 1 -13.255 0.734 -0.220 0.00 0.00 -0.302 N ATOM 41 H LIG 1 -12.602 0.163 0.317 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 -14.586 0.531 0.101 0.00 0.00 +0.231 C ATOM 43 O LIG 1 -15.532 0.855 -0.617 0.00 0.00 -0.274 OA BRANCH 42 44 ATOM 44 C LIG 1 -14.793 -0.103 1.503 0.00 0.00 +0.140 C BRANCH 44 45 ATOM 45 N LIG 1 -16.116 0.242 2.058 0.00 0.00 -0.309 NA ATOM 46 H LIG 1 -16.803 0.126 1.292 0.00 0.00 +0.122 HD ATOM 47 C LIG 1 -16.170 1.637 2.498 0.00 0.00 +0.101 C ENDBRANCH 44 45 BRANCH 44 48 ATOM 48 C LIG 1 -14.619 -1.630 1.422 0.00 0.00 +0.025 C ATOM 49 C LIG 1 -15.678 -2.389 0.623 0.00 0.00 +0.006 C ENDBRANCH 44 48 ENDBRANCH 42 44 ENDBRANCH 35 40 BRANCH 34 50 ATOM 50 C LIG 1 -14.236 3.175 -1.960 0.00 0.00 +0.161 C BRANCH 50 51 ATOM 51 O LIG 1 -14.980 2.508 -2.971 0.00 0.00 -0.395 OA ATOM 52 H LIG 1 -15.926 2.619 -2.768 0.00 0.00 +0.209 HD ENDBRANCH 50 51 ENDBRANCH 34 50 ENDBRANCH 27 29 ENDBRANCH 18 25 ENDBRANCH 16 18 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 1 53 ATOM 53 N LIG 1 1.077 0.072 1.034 0.00 0.00 -0.339 N ATOM 54 H LIG 1 2.030 0.444 0.987 0.00 0.00 +0.146 HD BRANCH 53 55 ATOM 55 C LIG 1 1.027 -1.274 1.569 0.00 0.00 +0.101 C BRANCH 55 56 ATOM 56 C LIG 1 1.206 -2.317 0.455 0.00 0.00 +0.019 C BRANCH 56 57 ATOM 57 C LIG 1 2.670 -2.710 0.170 0.00 0.00 +0.003 C BRANCH 57 58 ATOM 58 C LIG 1 3.572 -1.549 -0.271 0.00 0.00 +0.019 C BRANCH 58 59 ATOM 59 C LIG 1 4.940 -2.056 -0.750 0.00 0.00 +0.104 C BRANCH 59 61 ATOM 60 C LIG 1 6.601 -0.499 0.210 0.00 0.00 +0.238 C ATOM 61 N LIG 1 5.891 -0.969 -0.876 0.00 0.00 -0.313 N ATOM 62 H LIG 1 5.978 -0.499 -1.770 0.00 0.00 +0.149 HD ATOM 63 O LIG 1 6.455 -0.981 1.336 0.00 0.00 -0.273 OA BRANCH 60 64 ATOM 64 C LIG 1 7.394 0.814 0.008 0.00 0.00 +0.189 C BRANCH 64 65 ATOM 65 C LIG 1 8.066 1.075 -1.335 0.00 0.00 -0.018 A ATOM 66 C LIG 1 8.682 0.065 -2.086 0.00 0.00 +0.006 A ATOM 67 C LIG 1 9.344 0.367 -3.280 0.00 0.00 +0.000 A ATOM 68 C LIG 1 9.386 1.677 -3.743 0.00 0.00 +0.000 A ATOM 69 C LIG 1 8.801 2.698 -3.003 0.00 0.00 +0.000 A ATOM 70 C LIG 1 8.144 2.396 -1.806 0.00 0.00 +0.006 A ENDBRANCH 64 65 BRANCH 64 72 ATOM 71 C LIG 1 9.523 0.626 1.330 0.00 0.00 +0.234 C ATOM 72 N LIG 1 8.229 1.115 1.179 0.00 0.00 -0.299 N ATOM 73 H LIG 1 7.698 1.143 2.040 0.00 0.00 +0.150 HD ATOM 74 O LIG 1 10.062 -0.088 0.494 0.00 0.00 -0.274 OA BRANCH 71 82 ATOM 75 C LIG 1 13.948 0.575 1.632 0.00 0.00 +0.164 C ATOM 76 C LIG 1 14.290 1.986 1.046 0.00 0.00 +0.044 C ATOM 77 C LIG 1 13.099 2.725 0.388 0.00 0.00 +0.010 C ATOM 78 C LIG 1 12.176 3.415 1.400 0.00 0.00 +0.023 C ATOM 79 C LIG 1 12.035 2.649 2.709 0.00 0.00 +0.077 C ATOM 80 C LIG 1 10.929 3.181 3.620 0.00 0.00 +0.025 C ATOM 81 C LIG 1 9.696 2.416 3.172 0.00 0.00 +0.034 C ATOM 82 C LIG 1 10.212 1.053 2.670 0.00 0.00 +0.162 C ATOM 83 N LIG 1 11.646 1.280 2.458 0.00 0.00 -0.285 N ATOM 84 C LIG 1 12.507 0.255 2.147 0.00 0.00 +0.237 C ATOM 85 O LIG 1 12.179 -0.921 2.357 0.00 0.00 -0.274 OA BRANCH 75 87 ATOM 86 C LIG 1 13.981 -0.749 -0.513 0.00 0.00 +0.231 C ATOM 87 N LIG 1 14.336 -0.584 0.807 0.00 0.00 -0.302 N ATOM 88 H LIG 1 14.352 -1.445 1.340 0.00 0.00 +0.150 HD ATOM 89 O LIG 1 13.367 0.102 -1.153 0.00 0.00 -0.274 OA BRANCH 86 90 ATOM 90 C LIG 1 14.422 -2.109 -1.135 0.00 0.00 +0.140 C BRANCH 90 91 ATOM 91 N LIG 1 13.719 -2.335 -2.432 0.00 0.00 -0.309 NA ATOM 92 H LIG 1 12.738 -2.076 -2.270 0.00 0.00 +0.122 HD ATOM 93 C LIG 1 14.213 -1.524 -3.547 0.00 0.00 +0.101 C ENDBRANCH 90 91 BRANCH 90 95 ATOM 94 C LIG 1 16.680 -2.490 0.032 0.00 0.00 +0.006 C ATOM 95 C LIG 1 15.953 -2.225 -1.279 0.00 0.00 +0.025 C ENDBRANCH 90 95 ENDBRANCH 86 90 ENDBRANCH 75 87 BRANCH 76 96 ATOM 96 C LIG 1 15.542 2.013 0.151 0.00 0.00 +0.161 C BRANCH 96 97 ATOM 97 O LIG 1 16.669 1.548 0.891 0.00 0.00 -0.395 OA ATOM 98 H LIG 1 17.372 1.403 0.229 0.00 0.00 +0.209 HD ENDBRANCH 96 97 ENDBRANCH 76 96 ENDBRANCH 71 82 ENDBRANCH 64 72 ENDBRANCH 60 64 ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 53 55 ENDBRANCH 1 53 TORSDOF 34