REMARK Name = BDB054979 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.855 2.197 0.131 0.00 0.00 +0.107 A ATOM 2 N LIG 1 -3.998 2.416 1.485 0.00 0.00 -0.132 NA ATOM 3 N LIG 1 -2.827 2.212 2.070 0.00 0.00 -0.065 NA ATOM 4 N LIG 1 -1.942 1.904 1.107 0.00 0.00 -0.251 N ATOM 5 C LIG 1 -2.540 1.846 -0.116 0.00 0.00 +0.135 A ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -0.545 1.668 1.416 0.00 0.00 +0.145 C BRANCH 6 7 ATOM 7 C LIG 1 0.030 2.638 2.453 0.00 0.00 +0.023 C BRANCH 7 8 ATOM 8 C LIG 1 1.540 2.470 2.639 0.00 0.00 +0.002 C BRANCH 8 9 ATOM 9 C LIG 1 2.347 3.192 1.554 0.00 0.00 +0.000 C BRANCH 9 10 ATOM 10 C LIG 1 3.858 2.971 1.687 0.00 0.00 +0.000 C BRANCH 10 11 ATOM 11 C LIG 1 4.281 1.589 1.180 0.00 0.00 +0.000 C BRANCH 11 12 ATOM 12 C LIG 1 5.767 1.287 1.373 0.00 0.00 +0.000 C BRANCH 12 13 ATOM 13 C LIG 1 6.690 2.178 0.538 0.00 0.00 +0.002 C BRANCH 13 14 ATOM 14 C LIG 1 8.125 1.651 0.567 0.00 0.00 +0.019 C BRANCH 14 15 ATOM 15 C LIG 1 9.064 2.496 -0.291 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 N LIG 1 10.375 1.877 -0.389 0.00 0.00 -0.311 N ATOM 17 H LIG 1 11.026 2.086 0.352 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 10.607 0.863 -1.296 0.00 0.00 +0.244 C ATOM 19 O LIG 1 9.763 0.509 -2.113 0.00 0.00 -0.270 OA BRANCH 18 20 ATOM 20 C LIG 1 11.921 0.150 -1.239 0.00 0.00 +0.038 A ATOM 21 C LIG 1 12.978 0.516 -0.396 0.00 0.00 +0.028 A ATOM 22 C LIG 1 14.160 -0.246 -0.388 0.00 0.00 +0.067 A ATOM 23 C LIG 1 14.316 -1.368 -1.219 0.00 0.00 -0.003 A ATOM 24 C LIG 1 13.261 -1.715 -2.073 0.00 0.00 +0.010 A ATOM 25 C LIG 1 12.083 -0.964 -2.082 0.00 0.00 +0.014 A BRANCH 23 26 ATOM 26 C LIG 1 15.524 -2.234 -1.190 0.00 0.00 +0.004 A ATOM 27 C LIG 1 15.669 -3.342 -0.208 0.00 0.00 +0.026 A ATOM 28 C LIG 1 16.864 -4.060 -0.151 0.00 0.00 +0.140 A ATOM 29 C LIG 1 17.063 -5.077 0.787 0.00 0.00 +0.092 A ATOM 30 C LIG 1 16.038 -5.395 1.669 0.00 0.00 +0.120 A ATOM 31 C LIG 1 14.826 -4.723 1.615 0.00 0.00 +0.046 A ATOM 32 O LIG 1 17.898 -3.830 -1.018 0.00 0.00 -0.455 OA ATOM 33 C LIG 1 17.722 -2.923 -2.050 0.00 0.00 +0.140 A ATOM 34 C LIG 1 18.645 -2.870 -3.018 0.00 0.00 +0.097 A ATOM 35 C LIG 1 18.533 -1.900 -4.125 0.00 0.00 +0.183 A ATOM 36 O LIG 1 19.350 -1.875 -5.037 0.00 0.00 -0.288 OA ATOM 37 C LIG 1 17.415 -0.935 -4.074 0.00 0.00 +0.051 A ATOM 38 C LIG 1 16.500 -0.996 -3.101 0.00 0.00 +0.016 A ATOM 39 C LIG 1 14.641 -3.703 0.680 0.00 0.00 +0.016 A ATOM 40 C LIG 1 16.533 -2.052 -2.080 0.00 0.00 +0.026 A BRANCH 30 41 ATOM 41 O LIG 1 16.179 -6.373 2.604 0.00 0.00 -0.507 OA ATOM 42 H LIG 1 17.076 -6.748 2.541 0.00 0.00 +0.292 HD ENDBRANCH 30 41 ENDBRANCH 23 26 BRANCH 22 43 ATOM 43 C LIG 1 15.245 0.170 0.516 0.00 0.00 +0.337 C ATOM 44 O LIG 1 16.227 0.791 0.150 0.00 0.00 -0.245 OA BRANCH 43 45 ATOM 45 O LIG 1 15.001 -0.207 1.788 0.00 0.00 -0.477 OA ATOM 46 H LIG 1 14.230 -0.797 1.905 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 22 43 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 BRANCH 1 47 ATOM 47 C LIG 1 -5.006 2.371 -0.822 0.00 0.00 +0.155 C BRANCH 47 48 ATOM 48 C LIG 1 -4.657 3.576 -1.682 0.00 0.00 -0.021 A ATOM 49 C LIG 1 -4.604 3.436 -3.080 0.00 0.00 +0.006 A ATOM 50 C LIG 1 -4.275 4.520 -3.897 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -4.000 5.764 -3.331 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -4.066 5.928 -1.950 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -4.393 4.845 -1.131 0.00 0.00 +0.006 A ENDBRANCH 47 48 BRANCH 47 55 ATOM 54 C LIG 1 -7.114 1.570 0.172 0.00 0.00 +0.234 C ATOM 55 N LIG 1 -6.230 2.599 -0.083 0.00 0.00 -0.301 N ATOM 56 H LIG 1 -6.222 3.393 0.540 0.00 0.00 +0.150 HD ATOM 57 O LIG 1 -7.043 0.474 -0.380 0.00 0.00 -0.274 OA BRANCH 54 70 ATOM 58 C LIG 1 -11.714 0.434 0.748 0.00 0.00 +0.176 C ATOM 59 C LIG 1 -10.352 1.151 0.542 0.00 0.00 +0.238 C ATOM 60 O LIG 1 -10.288 1.993 -0.372 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 -9.252 0.946 1.335 0.00 0.00 -0.285 N ATOM 62 C LIG 1 -8.957 -0.113 2.302 0.00 0.00 +0.078 C ATOM 63 C LIG 1 -7.633 0.322 2.970 0.00 0.00 +0.025 C ATOM 64 C LIG 1 -7.524 1.809 2.659 0.00 0.00 +0.034 C ATOM 65 C LIG 1 -8.793 -1.513 1.689 0.00 0.00 +0.041 C ATOM 66 C LIG 1 -9.913 -1.975 0.763 0.00 0.00 +0.109 C ATOM 67 N LIG 1 -11.214 -2.017 1.426 0.00 0.00 -0.299 N ATOM 68 C LIG 1 -11.628 -3.103 2.204 0.00 0.00 +0.216 C ATOM 69 O LIG 1 -12.501 -2.994 3.071 0.00 0.00 -0.276 OA ATOM 70 C LIG 1 -8.149 1.909 1.272 0.00 0.00 +0.162 C ATOM 71 C LIG 1 -11.897 -0.745 1.712 0.00 0.00 +0.139 C BRANCH 58 73 ATOM 72 C LIG 1 -13.588 0.077 -0.833 0.00 0.00 +0.230 C ATOM 73 N LIG 1 -12.234 0.146 -0.601 0.00 0.00 -0.301 N ATOM 74 H LIG 1 -11.673 0.522 -1.360 0.00 0.00 +0.150 HD ATOM 75 O LIG 1 -14.416 0.168 0.073 0.00 0.00 -0.274 OA BRANCH 72 76 ATOM 76 C LIG 1 -14.033 -0.016 -2.311 0.00 0.00 +0.137 C ATOM 77 C LIG 1 -13.020 -0.648 -3.265 0.00 0.00 +0.034 C BRANCH 76 79 ATOM 78 C LIG 1 -13.569 2.346 -2.880 0.00 0.00 +0.101 C ATOM 79 N LIG 1 -14.560 1.288 -2.775 0.00 0.00 -0.309 NA ATOM 80 H LIG 1 -15.279 1.579 -2.104 0.00 0.00 +0.122 HD ENDBRANCH 76 79 ENDBRANCH 72 76 ENDBRANCH 58 73 BRANCH 68 81 ATOM 81 C LIG 1 -11.017 -4.470 1.936 0.00 0.00 +0.099 C BRANCH 81 82 ATOM 82 C LIG 1 -11.537 -5.090 0.631 0.00 0.00 -0.008 C ATOM 83 C LIG 1 -10.676 -6.292 0.242 0.00 0.00 +0.008 C ATOM 84 C LIG 1 -13.003 -5.515 0.761 0.00 0.00 +0.008 C ENDBRANCH 81 82 ENDBRANCH 68 81 ENDBRANCH 54 70 ENDBRANCH 47 55 ENDBRANCH 1 47 TORSDOF 25