REMARK Name = BDB042312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.066 -0.884 -0.641 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 -3.858 0.044 0.195 0.00 0.00 +0.100 C ATOM 3 C LIG 1 -3.527 -0.034 1.705 0.00 0.00 +0.100 C ATOM 4 N LIG 1 -3.738 -1.375 2.308 0.00 0.00 -0.300 NA ATOM 5 C LIG 1 -3.776 -2.414 1.251 0.00 0.00 +0.100 C ATOM 6 C LIG 1 -2.795 -2.147 0.086 0.00 0.00 +0.100 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.730 -1.694 3.330 0.00 0.00 +0.086 C BRANCH 7 8 ATOM 8 C LIG 1 -2.746 -0.736 4.531 0.00 0.00 +0.034 C BRANCH 8 9 ATOM 9 C LIG 1 -1.663 -1.135 5.534 0.00 0.00 +0.105 C BRANCH 9 10 ATOM 10 N LIG 1 -1.448 -0.140 6.570 0.00 0.00 -0.313 N ATOM 11 H LIG 1 -1.871 -0.296 7.480 0.00 0.00 +0.149 HD ATOM 12 C LIG 1 -0.641 0.970 6.536 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -0.474 1.602 7.582 0.00 0.00 -0.273 OA BRANCH 12 14 ATOM 14 C LIG 1 0.064 1.334 5.216 0.00 0.00 +0.217 C ATOM 15 O LIG 1 0.035 2.729 4.912 0.00 0.00 -0.365 OA ATOM 16 C LIG 1 0.656 2.974 3.647 0.00 0.00 +0.176 C ATOM 17 C LIG 1 2.107 2.446 3.587 0.00 0.00 +0.112 C ATOM 18 N LIG 1 2.274 1.045 4.030 0.00 0.00 -0.296 NA ATOM 19 C LIG 1 1.530 0.871 5.309 0.00 0.00 +0.125 C BRANCH 18 20 ATOM 20 C LIG 1 1.842 0.051 3.029 0.00 0.00 +0.104 C BRANCH 20 21 ATOM 21 C LIG 1 2.920 -0.319 1.956 0.00 0.00 +0.085 C ATOM 22 N LIG 1 2.384 -1.433 1.098 0.00 0.00 -0.287 NA ATOM 23 C LIG 1 2.380 -2.698 1.891 0.00 0.00 +0.103 C ATOM 24 C LIG 1 3.549 -2.900 2.904 0.00 0.00 +0.065 C ATOM 25 C LIG 1 3.952 -4.368 3.010 0.00 0.00 +0.025 C ATOM 26 N LIG 1 4.711 -2.072 2.559 0.00 0.00 -0.311 NA ATOM 27 H LIG 1 5.463 -2.230 3.230 0.00 0.00 +0.122 HD ATOM 28 C LIG 1 4.313 -0.651 2.611 0.00 0.00 +0.101 C BRANCH 22 29 ATOM 29 C LIG 1 3.192 -1.534 -0.160 0.00 0.00 +0.181 C BRANCH 29 30 ATOM 30 C LIG 1 2.892 -2.824 -0.949 0.00 0.00 +0.234 C ATOM 31 N LIG 1 3.905 -3.768 -0.997 0.00 0.00 -0.268 N ATOM 32 C LIG 1 3.743 -5.116 -0.784 0.00 0.00 +0.057 A ATOM 33 C LIG 1 4.921 -5.751 -0.714 0.00 0.00 +0.048 A ATOM 34 N LIG 1 5.017 -7.038 -0.264 0.00 0.00 -0.324 N ATOM 35 H LIG 1 5.913 -7.498 -0.184 0.00 0.00 +0.169 HD ATOM 36 C LIG 1 3.930 -7.720 0.243 0.00 0.00 +0.253 A ATOM 37 C LIG 1 2.587 -7.033 0.132 0.00 0.00 +0.023 A ATOM 38 O LIG 1 4.045 -8.817 0.783 0.00 0.00 -0.268 OA ATOM 39 C LIG 1 6.080 -4.851 -1.042 0.00 0.00 +0.023 C ATOM 40 C LIG 1 6.621 -5.160 -2.443 0.00 0.00 +0.019 C ATOM 41 C LIG 1 7.206 -4.892 -0.007 0.00 0.00 +0.019 C ATOM 42 C LIG 1 2.533 -5.800 -0.414 0.00 0.00 +0.034 A ATOM 43 C LIG 1 5.357 -3.473 -1.005 0.00 0.00 +0.126 C ATOM 44 O LIG 1 1.767 -3.019 -1.425 0.00 0.00 -0.274 OA BRANCH 37 45 ATOM 45 C LIG 1 1.446 -7.815 0.727 0.00 0.00 +0.075 C BRANCH 45 46 ATOM 46 C LIG 1 0.063 -7.214 0.579 0.00 0.00 -0.043 A ATOM 47 C LIG 1 -0.534 -6.529 1.648 0.00 0.00 +0.007 A ATOM 48 C LIG 1 -1.814 -5.992 1.514 0.00 0.00 +0.038 A ATOM 49 C LIG 1 -2.487 -6.117 0.305 0.00 0.00 +0.123 A ATOM 50 F LIG 1 -3.709 -5.585 0.174 0.00 0.00 -0.205 F ATOM 51 C LIG 1 -1.907 -6.775 -0.774 0.00 0.00 +0.038 A ATOM 52 C LIG 1 -0.631 -7.325 -0.637 0.00 0.00 +0.007 A ENDBRANCH 45 46 ENDBRANCH 37 45 ENDBRANCH 29 30 ENDBRANCH 22 29 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 53 ATOM 53 C LIG 1 -1.839 -0.251 -1.145 0.00 0.00 +0.086 C BRANCH 53 54 ATOM 54 C LIG 1 -1.041 -1.133 -2.116 0.00 0.00 +0.034 C BRANCH 54 55 ATOM 55 C LIG 1 0.156 -0.361 -2.658 0.00 0.00 +0.105 C BRANCH 55 57 ATOM 56 C LIG 1 2.121 -0.743 -4.184 0.00 0.00 +0.243 C ATOM 57 N LIG 1 1.040 -1.190 -3.457 0.00 0.00 -0.313 N ATOM 58 H LIG 1 1.231 -2.117 -3.071 0.00 0.00 +0.149 HD ATOM 59 O LIG 1 3.011 -1.547 -4.474 0.00 0.00 -0.273 OA BRANCH 56 62 ATOM 60 N LIG 1 1.061 2.392 -6.171 0.00 0.00 -0.296 NA ATOM 61 C LIG 1 1.185 0.960 -5.787 0.00 0.00 +0.125 C ATOM 62 C LIG 1 2.157 0.740 -4.608 0.00 0.00 +0.217 C ATOM 63 O LIG 1 3.468 1.186 -4.988 0.00 0.00 -0.365 OA ATOM 64 C LIG 1 3.454 2.582 -5.324 0.00 0.00 +0.176 C ATOM 65 C LIG 1 2.424 2.913 -6.427 0.00 0.00 +0.112 C BRANCH 60 66 ATOM 66 C LIG 1 0.341 3.161 -5.141 0.00 0.00 +0.104 C BRANCH 66 72 ATOM 67 C LIG 1 -4.466 2.350 -4.443 0.00 0.00 +0.025 C ATOM 68 C LIG 1 -3.023 2.782 -4.678 0.00 0.00 +0.065 C ATOM 69 N LIG 1 -2.631 2.399 -6.046 0.00 0.00 -0.311 NA ATOM 70 H LIG 1 -2.152 1.501 -6.012 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 -1.739 3.394 -6.663 0.00 0.00 +0.101 C ATOM 72 C LIG 1 -0.751 4.118 -5.703 0.00 0.00 +0.085 C ATOM 73 N LIG 1 -1.424 4.719 -4.513 0.00 0.00 -0.287 NA ATOM 74 C LIG 1 -2.839 4.295 -4.391 0.00 0.00 +0.103 C BRANCH 73 75 ATOM 75 C LIG 1 -1.285 6.189 -4.469 0.00 0.00 +0.181 C BRANCH 75 76 ATOM 76 C LIG 1 -1.855 6.750 -3.155 0.00 0.00 +0.234 C ATOM 77 N LIG 1 -1.197 6.381 -1.985 0.00 0.00 -0.268 N ATOM 78 C LIG 1 -1.694 6.482 -0.709 0.00 0.00 +0.057 A ATOM 79 C LIG 1 -0.856 5.956 0.191 0.00 0.00 +0.048 A ATOM 80 N LIG 1 -1.185 5.879 1.515 0.00 0.00 -0.324 N ATOM 81 H LIG 1 -0.551 5.499 2.207 0.00 0.00 +0.169 HD ATOM 82 C LIG 1 -2.408 6.286 2.001 0.00 0.00 +0.253 A ATOM 83 C LIG 1 -3.375 6.837 0.993 0.00 0.00 +0.023 A ATOM 84 O LIG 1 -2.681 6.191 3.192 0.00 0.00 -0.268 OA ATOM 85 C LIG 1 0.401 5.420 -0.425 0.00 0.00 +0.023 C ATOM 86 C LIG 1 1.651 6.132 0.092 0.00 0.00 +0.019 C ATOM 87 C LIG 1 0.529 3.903 -0.231 0.00 0.00 +0.019 C ATOM 88 C LIG 1 -2.982 6.960 -0.293 0.00 0.00 +0.034 A ATOM 89 C LIG 1 0.137 5.747 -1.921 0.00 0.00 +0.126 C ATOM 90 O LIG 1 -2.877 7.438 -3.186 0.00 0.00 -0.274 OA BRANCH 83 91 ATOM 91 C LIG 1 -4.745 7.215 1.476 0.00 0.00 +0.075 C BRANCH 91 92 ATOM 92 C LIG 1 -5.721 6.070 1.303 0.00 0.00 -0.043 A ATOM 93 C LIG 1 -6.432 5.915 0.099 0.00 0.00 +0.007 A ATOM 94 C LIG 1 -7.266 4.811 -0.089 0.00 0.00 +0.038 A ATOM 95 C LIG 1 -7.377 3.857 0.914 0.00 0.00 +0.123 A ATOM 96 F LIG 1 -8.162 2.788 0.723 0.00 0.00 -0.205 F ATOM 97 C LIG 1 -6.695 3.998 2.117 0.00 0.00 +0.038 A ATOM 98 C LIG 1 -5.866 5.102 2.312 0.00 0.00 +0.007 A ENDBRANCH 91 92 ENDBRANCH 83 91 ENDBRANCH 75 76 ENDBRANCH 73 75 ENDBRANCH 66 72 ENDBRANCH 60 66 ENDBRANCH 56 62 ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 1 53 TORSDOF 22