REMARK Name = BDB042288 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.369 -1.018 -1.032 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -2.153 -2.105 -0.175 0.00 0.00 +0.004 A ATOM 3 C LIG 1 -0.889 -2.339 0.376 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.187 -1.496 0.073 0.00 0.00 -0.039 A ATOM 5 C LIG 1 -0.027 -0.407 -0.781 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.288 -0.179 -1.338 0.00 0.00 +0.004 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.553 -1.742 0.677 0.00 0.00 +0.131 C BRANCH 7 8 ATOM 8 C LIG 1 1.741 -1.135 2.067 0.00 0.00 +0.220 C ATOM 9 N LIG 1 3.047 -1.069 2.570 0.00 0.00 -0.304 N ATOM 10 C LIG 1 3.205 -0.634 3.953 0.00 0.00 +0.132 C ATOM 11 O LIG 1 0.781 -0.754 2.740 0.00 0.00 -0.275 OA BRANCH 9 12 ATOM 12 C LIG 1 4.210 -1.709 1.943 0.00 0.00 +0.111 C BRANCH 12 13 ATOM 13 C LIG 1 4.944 -0.832 0.906 0.00 0.00 +0.009 C ATOM 14 C LIG 1 5.854 -1.737 0.054 0.00 0.00 +0.020 C ATOM 15 C LIG 1 7.044 -0.973 -0.530 0.00 0.00 +0.085 C ATOM 16 N LIG 1 7.935 -0.407 0.499 0.00 0.00 -0.301 NA ATOM 17 C LIG 1 7.213 -0.090 1.749 0.00 0.00 +0.085 C ATOM 18 C LIG 1 5.758 0.316 1.527 0.00 0.00 +0.020 C BRANCH 16 19 ATOM 19 C LIG 1 8.674 0.782 -0.004 0.00 0.00 +0.104 C BRANCH 19 20 ATOM 20 C LIG 1 9.940 0.500 -0.876 0.00 0.00 +0.085 C ATOM 21 N LIG 1 10.788 1.734 -0.833 0.00 0.00 -0.287 NA ATOM 22 C LIG 1 10.986 2.337 -2.164 0.00 0.00 +0.103 C ATOM 23 C LIG 1 9.675 2.379 -3.001 0.00 0.00 +0.065 C ATOM 24 C LIG 1 9.941 3.013 -4.368 0.00 0.00 +0.025 C ATOM 25 N LIG 1 9.027 1.064 -3.183 0.00 0.00 -0.311 NA ATOM 26 H LIG 1 9.071 0.766 -4.155 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 9.642 0.042 -2.329 0.00 0.00 +0.101 C BRANCH 21 28 ATOM 28 C LIG 1 12.065 1.486 -0.127 0.00 0.00 +0.181 C BRANCH 28 29 ATOM 29 C LIG 1 12.841 2.764 0.225 0.00 0.00 +0.234 C ATOM 30 N LIG 1 14.186 2.646 0.558 0.00 0.00 -0.268 N ATOM 31 C LIG 1 15.007 1.574 0.817 0.00 0.00 +0.057 A ATOM 32 C LIG 1 16.276 1.971 0.983 0.00 0.00 +0.048 A ATOM 33 N LIG 1 17.290 1.084 1.210 0.00 0.00 -0.324 N ATOM 34 H LIG 1 18.247 1.399 1.307 0.00 0.00 +0.169 HD ATOM 35 C LIG 1 17.092 -0.277 1.275 0.00 0.00 +0.253 A ATOM 36 C LIG 1 15.669 -0.736 1.148 0.00 0.00 +0.023 A ATOM 37 O LIG 1 18.022 -1.056 1.447 0.00 0.00 -0.268 OA ATOM 38 C LIG 1 16.452 3.459 0.878 0.00 0.00 +0.023 C ATOM 39 C LIG 1 17.309 3.842 -0.332 0.00 0.00 +0.019 C ATOM 40 C LIG 1 17.029 4.062 2.161 0.00 0.00 +0.019 C ATOM 41 C LIG 1 14.694 0.177 0.955 0.00 0.00 +0.034 A ATOM 42 C LIG 1 14.978 3.890 0.676 0.00 0.00 +0.126 C ATOM 43 O LIG 1 12.308 3.881 0.198 0.00 0.00 -0.274 OA BRANCH 36 44 ATOM 44 C LIG 1 15.403 -2.208 1.299 0.00 0.00 +0.075 C BRANCH 44 45 ATOM 45 C LIG 1 15.319 -2.916 -0.036 0.00 0.00 -0.043 A ATOM 46 C LIG 1 14.079 -3.097 -0.672 0.00 0.00 +0.007 A ATOM 47 C LIG 1 14.011 -3.712 -1.922 0.00 0.00 +0.038 A ATOM 48 C LIG 1 15.179 -4.141 -2.539 0.00 0.00 +0.123 A ATOM 49 F LIG 1 15.112 -4.727 -3.742 0.00 0.00 -0.205 F ATOM 50 C LIG 1 16.416 -3.974 -1.928 0.00 0.00 +0.038 A ATOM 51 C LIG 1 16.488 -3.359 -0.677 0.00 0.00 +0.007 A ENDBRANCH 44 45 ENDBRANCH 36 44 ENDBRANCH 28 29 ENDBRANCH 21 28 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 52 ATOM 52 C LIG 1 -3.727 -0.799 -1.659 0.00 0.00 +0.131 C BRANCH 52 54 ATOM 53 N LIG 1 -4.888 1.088 -0.462 0.00 0.00 -0.304 N ATOM 54 C LIG 1 -4.216 0.642 -1.603 0.00 0.00 +0.220 C ATOM 55 O LIG 1 -4.008 1.381 -2.571 0.00 0.00 -0.275 OA ATOM 56 C LIG 1 -4.916 0.334 0.783 0.00 0.00 +0.132 C BRANCH 53 57 ATOM 57 C LIG 1 -5.205 2.512 -0.366 0.00 0.00 +0.111 C BRANCH 57 61 ATOM 58 N LIG 1 -8.788 1.145 -1.601 0.00 0.00 -0.301 NA ATOM 59 C LIG 1 -7.601 1.252 -2.451 0.00 0.00 +0.085 C ATOM 60 C LIG 1 -6.969 2.631 -2.263 0.00 0.00 +0.020 C ATOM 61 C LIG 1 -6.617 2.954 -0.805 0.00 0.00 +0.009 C ATOM 62 C LIG 1 -7.750 2.532 0.146 0.00 0.00 +0.020 C ATOM 63 C LIG 1 -8.412 1.192 -0.192 0.00 0.00 +0.085 C BRANCH 58 64 ATOM 64 C LIG 1 -9.687 0.044 -1.971 0.00 0.00 +0.104 C BRANCH 64 70 ATOM 65 C LIG 1 -6.990 -3.960 0.871 0.00 0.00 +0.025 C ATOM 66 C LIG 1 -7.662 -2.657 0.438 0.00 0.00 +0.065 C ATOM 67 N LIG 1 -7.156 -2.231 -0.883 0.00 0.00 -0.311 NA ATOM 68 H LIG 1 -6.448 -2.876 -1.225 0.00 0.00 +0.122 HD ATOM 69 C LIG 1 -8.226 -2.120 -1.886 0.00 0.00 +0.101 C ATOM 70 C LIG 1 -9.554 -1.424 -1.440 0.00 0.00 +0.085 C ATOM 71 N LIG 1 -9.840 -1.570 0.012 0.00 0.00 -0.287 NA ATOM 72 C LIG 1 -9.202 -2.772 0.560 0.00 0.00 +0.103 C BRANCH 71 73 ATOM 73 C LIG 1 -11.260 -1.422 0.389 0.00 0.00 +0.181 C BRANCH 73 74 ATOM 74 C LIG 1 -12.233 -2.486 -0.138 0.00 0.00 +0.234 C ATOM 75 N LIG 1 -13.590 -2.341 0.135 0.00 0.00 -0.268 N ATOM 76 C LIG 1 -14.336 -1.405 0.817 0.00 0.00 +0.057 A ATOM 77 C LIG 1 -15.638 -1.726 0.796 0.00 0.00 +0.048 A ATOM 78 N LIG 1 -16.591 -0.956 1.401 0.00 0.00 -0.324 N ATOM 79 H LIG 1 -17.568 -1.222 1.385 0.00 0.00 +0.169 HD ATOM 80 C LIG 1 -16.297 0.201 2.084 0.00 0.00 +0.253 A ATOM 81 C LIG 1 -14.846 0.589 2.113 0.00 0.00 +0.023 A ATOM 82 O LIG 1 -17.168 0.853 2.646 0.00 0.00 -0.268 OA ATOM 83 C LIG 1 -15.926 -3.014 0.082 0.00 0.00 +0.023 C ATOM 84 C LIG 1 -16.903 -2.835 -1.084 0.00 0.00 +0.019 C ATOM 85 C LIG 1 -16.440 -4.085 1.054 0.00 0.00 +0.019 C ATOM 86 C LIG 1 -13.935 -0.212 1.518 0.00 0.00 +0.034 A ATOM 87 C LIG 1 -14.506 -3.362 -0.421 0.00 0.00 +0.126 C ATOM 88 O LIG 1 -11.842 -3.464 -0.786 0.00 0.00 -0.274 OA BRANCH 81 89 ATOM 89 C LIG 1 -14.486 1.831 2.878 0.00 0.00 +0.075 C BRANCH 89 90 ATOM 90 C LIG 1 -14.634 3.101 2.067 0.00 0.00 -0.043 A ATOM 91 C LIG 1 -15.829 3.837 2.115 0.00 0.00 +0.007 A ATOM 92 C LIG 1 -15.965 5.012 1.375 0.00 0.00 +0.038 A ATOM 93 C LIG 1 -14.911 5.449 0.584 0.00 0.00 +0.123 A ATOM 94 F LIG 1 -15.033 6.587 -0.108 0.00 0.00 -0.205 F ATOM 95 C LIG 1 -13.725 4.728 0.511 0.00 0.00 +0.038 A ATOM 96 C LIG 1 -13.585 3.553 1.250 0.00 0.00 +0.007 A ENDBRANCH 89 90 ENDBRANCH 81 89 ENDBRANCH 73 74 ENDBRANCH 71 73 ENDBRANCH 64 70 ENDBRANCH 58 64 ENDBRANCH 57 61 ENDBRANCH 53 57 ENDBRANCH 52 54 ENDBRANCH 1 52 TORSDOF 20