REMARK Name = BDB017497 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.481 -1.513 0.925 0.00 0.00 -0.285 N ATOM 2 H LIG 1 2.620 -2.198 1.659 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 1.186 -1.348 0.460 0.00 0.00 +0.219 C ATOM 4 O LIG 1 0.828 -0.610 -0.456 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 12 ATOM 5 C LIG 1 9.626 -0.147 0.120 0.00 0.00 +0.237 C ATOM 6 N LIG 1 8.293 -0.380 -0.120 0.00 0.00 -0.280 N ATOM 7 C LIG 1 7.495 -1.223 0.812 0.00 0.00 +0.193 C ATOM 8 C LIG 1 6.071 -0.862 0.444 0.00 0.00 -0.012 A ATOM 9 C LIG 1 6.057 0.111 -0.557 0.00 0.00 -0.025 A ATOM 10 C LIG 1 4.867 0.591 -1.071 0.00 0.00 +0.007 A ATOM 11 C LIG 1 3.665 0.067 -0.583 0.00 0.00 +0.023 A ATOM 12 C LIG 1 3.658 -0.917 0.418 0.00 0.00 +0.034 A ATOM 13 C LIG 1 4.877 -1.364 0.953 0.00 0.00 +0.029 A ATOM 14 C LIG 1 7.446 0.512 -0.916 0.00 0.00 +0.144 C ATOM 15 O LIG 1 10.213 -0.766 1.017 0.00 0.00 -0.274 OA BRANCH 7 16 ATOM 16 C LIG 1 7.733 -2.765 0.731 0.00 0.00 +0.242 C ATOM 17 N LIG 1 8.930 -3.139 0.152 0.00 0.00 -0.279 N ATOM 18 H LIG 1 9.690 -2.471 0.259 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 6.951 -3.559 1.259 0.00 0.00 -0.273 OA BRANCH 17 20 ATOM 20 C LIG 1 9.316 -4.443 -0.230 0.00 0.00 +0.105 A ATOM 21 C LIG 1 10.686 -4.671 -0.406 0.00 0.00 +0.147 A ATOM 22 F LIG 1 11.556 -3.666 -0.203 0.00 0.00 -0.203 F ATOM 23 C LIG 1 11.184 -5.913 -0.793 0.00 0.00 +0.040 A ATOM 24 C LIG 1 10.300 -6.963 -1.028 0.00 0.00 +0.006 A ATOM 25 C LIG 1 8.929 -6.751 -0.888 0.00 0.00 +0.040 A ATOM 26 C LIG 1 8.443 -5.499 -0.501 0.00 0.00 +0.147 A ATOM 27 F LIG 1 7.114 -5.338 -0.477 0.00 0.00 -0.203 F ENDBRANCH 17 20 ENDBRANCH 7 16 BRANCH 5 28 ATOM 28 C LIG 1 10.407 0.821 -0.801 0.00 0.00 +0.162 C BRANCH 28 29 ATOM 29 C LIG 1 11.335 0.030 -1.748 0.00 0.00 +0.023 C ATOM 30 C LIG 1 12.230 0.961 -2.579 0.00 0.00 +0.034 C ATOM 31 C LIG 1 13.176 0.167 -3.479 0.00 0.00 +0.160 C ATOM 32 O LIG 1 12.724 -1.165 -3.730 0.00 0.00 -0.380 OA ATOM 33 C LIG 1 11.326 -1.217 -3.979 0.00 0.00 +0.160 C ATOM 34 C LIG 1 10.549 -0.887 -2.705 0.00 0.00 +0.034 C ENDBRANCH 28 29 BRANCH 28 36 ATOM 35 C LIG 1 10.644 2.818 0.637 0.00 0.00 +0.230 C ATOM 36 N LIG 1 11.188 1.653 0.116 0.00 0.00 -0.302 N ATOM 37 H LIG 1 11.854 1.160 0.702 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 9.566 3.254 0.238 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C LIG 1 11.494 3.444 1.771 0.00 0.00 +0.137 C ATOM 40 C LIG 1 11.182 2.760 3.101 0.00 0.00 +0.034 C BRANCH 39 42 ATOM 41 C LIG 1 10.163 5.464 2.295 0.00 0.00 +0.101 C ATOM 42 N LIG 1 11.424 4.920 1.804 0.00 0.00 -0.309 NA ATOM 43 H LIG 1 12.172 5.264 2.405 0.00 0.00 +0.122 HD ENDBRANCH 39 42 ENDBRANCH 35 39 ENDBRANCH 28 36 ENDBRANCH 5 28 ENDBRANCH 1 12 BRANCH 3 44 ATOM 44 C LIG 1 0.183 -2.182 1.245 0.00 0.00 +0.115 C BRANCH 44 45 ATOM 45 C LIG 1 -1.120 -2.382 0.478 0.00 0.00 +0.113 C BRANCH 45 46 ATOM 46 N LIG 1 -1.837 -1.137 0.279 0.00 0.00 -0.314 N ATOM 47 H LIG 1 -1.372 -0.455 -0.316 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 -3.027 -0.825 0.898 0.00 0.00 +0.225 C ATOM 49 O LIG 1 -3.573 -1.608 1.672 0.00 0.00 -0.275 OA BRANCH 48 50 ATOM 50 C LIG 1 -3.600 0.560 0.566 0.00 0.00 +0.087 C ATOM 51 C LIG 1 -4.218 0.679 -0.816 0.00 0.00 -0.010 A ATOM 52 C LIG 1 -5.464 1.315 -0.749 0.00 0.00 +0.041 A ATOM 53 C LIG 1 -6.183 1.609 -1.897 0.00 0.00 +0.027 A ATOM 54 C LIG 1 -5.653 1.249 -3.145 0.00 0.00 -0.041 A ATOM 55 C LIG 1 -4.407 0.597 -3.207 0.00 0.00 +0.004 A ATOM 56 N LIG 1 -5.827 1.546 0.592 0.00 0.00 -0.269 N ATOM 57 C LIG 1 -6.963 2.221 1.022 0.00 0.00 +0.234 C ATOM 58 O LIG 1 -7.677 2.887 0.269 0.00 0.00 -0.274 OA ATOM 59 C LIG 1 -3.681 0.318 -2.045 0.00 0.00 +0.007 A ATOM 60 C LIG 1 -4.845 0.850 1.446 0.00 0.00 +0.134 C ATOM 61 C LIG 1 -2.550 1.664 0.776 0.00 0.00 +0.027 C BRANCH 54 62 ATOM 62 C LIG 1 -6.426 1.543 -4.409 0.00 0.00 +0.070 C BRANCH 62 63 ATOM 63 C LIG 1 -7.183 0.353 -4.954 0.00 0.00 -0.043 A ATOM 64 C LIG 1 -8.357 -0.092 -4.322 0.00 0.00 +0.007 A ATOM 65 C LIG 1 -9.062 -1.187 -4.826 0.00 0.00 +0.038 A ATOM 66 C LIG 1 -8.592 -1.840 -5.958 0.00 0.00 +0.123 A ATOM 67 F LIG 1 -9.271 -2.889 -6.444 0.00 0.00 -0.205 F ATOM 68 C LIG 1 -7.430 -1.421 -6.595 0.00 0.00 +0.038 A ATOM 69 C LIG 1 -6.725 -0.323 -6.095 0.00 0.00 +0.007 A ENDBRANCH 62 63 ENDBRANCH 54 62 BRANCH 57 70 ATOM 70 C LIG 1 -7.258 2.102 2.533 0.00 0.00 +0.181 C BRANCH 70 71 ATOM 71 N LIG 1 -8.666 2.429 2.866 0.00 0.00 -0.287 NA ATOM 72 C LIG 1 -9.616 1.299 2.650 0.00 0.00 +0.085 C ATOM 73 C LIG 1 -9.343 0.071 3.577 0.00 0.00 +0.101 C ATOM 74 N LIG 1 -8.579 0.355 4.805 0.00 0.00 -0.311 NA ATOM 75 H LIG 1 -8.759 -0.367 5.499 0.00 0.00 +0.122 HD ATOM 76 C LIG 1 -8.843 1.694 5.348 0.00 0.00 +0.065 C ATOM 77 C LIG 1 -10.172 1.712 6.112 0.00 0.00 +0.025 C ATOM 78 C LIG 1 -8.783 2.840 4.287 0.00 0.00 +0.103 C BRANCH 72 79 ATOM 79 C LIG 1 -9.791 0.846 1.168 0.00 0.00 +0.105 C BRANCH 79 80 ATOM 80 N LIG 1 -10.925 -0.086 0.956 0.00 0.00 -0.294 NA ATOM 81 C LIG 1 -12.241 0.610 0.996 0.00 0.00 +0.079 C ATOM 82 C LIG 1 -13.091 -0.045 2.090 0.00 0.00 +0.026 C ATOM 83 C LIG 1 -12.992 0.593 -0.357 0.00 0.00 +0.178 C ATOM 84 O LIG 1 -13.175 -0.720 -0.896 0.00 0.00 -0.377 OA ATOM 85 C LIG 1 -12.025 -1.562 -0.731 0.00 0.00 +0.175 C ATOM 86 C LIG 1 -10.749 -0.804 -0.328 0.00 0.00 +0.113 C ENDBRANCH 79 80 ENDBRANCH 72 79 ENDBRANCH 70 71 ENDBRANCH 57 70 ENDBRANCH 48 50 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 3 44 TORSDOF 18