REMARK Name = BDB062408 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.593 -3.366 -0.125 0.00 0.00 -0.376 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.813 -3.429 -1.539 0.00 0.00 +0.178 C BRANCH 2 3 ATOM 3 C LIG 1 -2.468 -2.153 -2.065 0.00 0.00 +0.132 C BRANCH 3 5 ATOM 4 C LIG 1 -4.541 -0.871 -1.825 0.00 0.00 +0.244 C ATOM 5 N LIG 1 -3.773 -1.957 -1.464 0.00 0.00 -0.309 N ATOM 6 H LIG 1 -3.840 -2.229 -0.485 0.00 0.00 +0.149 HD ATOM 7 O LIG 1 -4.179 -0.009 -2.620 0.00 0.00 -0.270 OA BRANCH 4 11 ATOM 8 C LIG 1 -8.607 -0.658 -0.400 0.00 0.00 -0.018 A ATOM 9 C LIG 1 -7.800 0.493 -0.496 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -6.468 0.424 -0.922 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -5.895 -0.814 -1.215 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -6.651 -1.981 -1.062 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -7.991 -1.897 -0.671 0.00 0.00 +0.009 A BRANCH 8 17 ATOM 14 C LIG 1 -12.895 -0.487 0.240 0.00 0.00 +0.051 A ATOM 15 C LIG 1 -12.207 0.589 -0.371 0.00 0.00 +0.055 A ATOM 16 C LIG 1 -10.823 0.534 -0.559 0.00 0.00 +0.033 A ATOM 17 C LIG 1 -10.064 -0.566 -0.116 0.00 0.00 -0.016 A ATOM 18 C LIG 1 -10.755 -1.595 0.550 0.00 0.00 +0.010 A ATOM 19 C LIG 1 -12.147 -1.565 0.717 0.00 0.00 +0.025 A BRANCH 14 24 ATOM 20 C LIG 1 -17.283 0.879 -0.225 0.00 0.00 +0.105 C ATOM 21 N LIG 1 -17.146 -0.502 0.241 0.00 0.00 -0.302 NA ATOM 22 C LIG 1 -16.439 -0.544 1.551 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -14.945 -0.970 1.515 0.00 0.00 +0.120 C ATOM 24 N LIG 1 -14.310 -0.442 0.294 0.00 0.00 -0.326 N ATOM 25 C LIG 1 -14.919 -1.002 -0.946 0.00 0.00 +0.120 C ATOM 26 C LIG 1 -16.425 -1.331 -0.749 0.00 0.00 +0.103 C ENDBRANCH 14 24 BRANCH 15 27 ATOM 27 N LIG 1 -13.010 1.682 -0.760 0.00 0.00 -0.280 N ATOM 28 H LIG 1 -13.985 1.536 -0.512 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -12.628 2.873 -1.325 0.00 0.00 +0.250 C ATOM 30 O LIG 1 -11.502 3.260 -1.606 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 -13.800 3.748 -1.602 0.00 0.00 +0.065 A ATOM 32 C LIG 1 -14.245 4.794 -0.693 0.00 0.00 +0.073 A ATOM 33 C LIG 1 -15.315 5.542 -1.027 0.00 0.00 +0.083 A ATOM 34 C LIG 1 -16.041 5.300 -2.301 0.00 0.00 +0.249 A ATOM 35 O LIG 1 -17.026 5.957 -2.610 0.00 0.00 -0.268 OA ATOM 36 N LIG 1 -15.539 4.292 -3.088 0.00 0.00 -0.328 N ATOM 37 H LIG 1 -16.017 4.137 -3.971 0.00 0.00 +0.168 HD ATOM 38 C LIG 1 -14.444 3.532 -2.758 0.00 0.00 +0.099 A BRANCH 32 39 ATOM 39 C LIG 1 -13.489 4.988 0.584 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -13.474 3.861 1.333 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -12.202 5.359 0.378 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -14.046 5.952 1.364 0.00 0.00 -0.166 F ENDBRANCH 32 39 ENDBRANCH 29 31 ENDBRANCH 15 27 ENDBRANCH 8 17 ENDBRANCH 4 11 ENDBRANCH 3 5 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 43 ATOM 43 C LIG 1 -0.386 -2.692 0.244 0.00 0.00 +0.188 C BRANCH 43 44 ATOM 44 C LIG 1 -0.666 -1.334 0.898 0.00 0.00 +0.188 C BRANCH 44 45 ATOM 45 O LIG 1 -1.378 -1.396 2.132 0.00 0.00 -0.375 OA BRANCH 45 46 ATOM 46 C LIG 1 -0.759 -2.115 3.203 0.00 0.00 +0.188 C BRANCH 46 47 ATOM 47 C LIG 1 0.732 -1.833 3.445 0.00 0.00 +0.188 C BRANCH 47 48 ATOM 48 O LIG 1 0.945 -0.442 3.673 0.00 0.00 -0.375 OA BRANCH 48 49 ATOM 49 C LIG 1 2.303 -0.107 3.971 0.00 0.00 +0.188 C BRANCH 49 50 ATOM 50 C LIG 1 3.228 -0.191 2.752 0.00 0.00 +0.188 C BRANCH 50 51 ATOM 51 O LIG 1 3.671 -1.522 2.470 0.00 0.00 -0.375 OA BRANCH 51 52 ATOM 52 C LIG 1 4.759 -1.957 3.292 0.00 0.00 +0.188 C BRANCH 52 53 ATOM 53 C LIG 1 5.263 -3.324 2.804 0.00 0.00 +0.188 C BRANCH 53 54 ATOM 54 O LIG 1 5.764 -3.326 1.462 0.00 0.00 -0.375 OA BRANCH 54 55 ATOM 55 C LIG 1 6.893 -2.478 1.267 0.00 0.00 +0.188 C BRANCH 55 56 ATOM 56 C LIG 1 7.581 -2.841 -0.045 0.00 0.00 +0.188 C BRANCH 56 57 ATOM 57 O LIG 1 8.634 -1.926 -0.337 0.00 0.00 -0.375 OA BRANCH 57 58 ATOM 58 C LIG 1 8.218 -0.876 -1.222 0.00 0.00 +0.188 C BRANCH 58 59 ATOM 59 C LIG 1 9.387 0.073 -1.505 0.00 0.00 +0.188 C BRANCH 59 60 ATOM 60 O LIG 1 10.381 -0.609 -2.272 0.00 0.00 -0.376 OA BRANCH 60 61 ATOM 61 C LIG 1 11.330 0.244 -2.914 0.00 0.00 +0.178 C BRANCH 61 62 ATOM 62 C LIG 1 12.038 1.288 -2.037 0.00 0.00 +0.129 C BRANCH 62 63 ATOM 63 N LIG 1 12.567 0.789 -0.754 0.00 0.00 -0.341 N ATOM 64 H LIG 1 12.816 1.613 -0.190 0.00 0.00 +0.146 HD BRANCH 63 65 ATOM 65 C LIG 1 13.699 -0.035 -0.843 0.00 0.00 +0.040 A ATOM 66 C LIG 1 14.989 0.429 -0.634 0.00 0.00 +0.070 A ATOM 67 C LIG 1 15.470 1.752 -0.242 0.00 0.00 +0.256 C ATOM 68 N LIG 1 16.833 1.670 -0.146 0.00 0.00 -0.222 N ATOM 69 C LIG 1 17.277 0.415 -0.451 0.00 0.00 +0.255 C ATOM 70 O LIG 1 18.422 0.003 -0.488 0.00 0.00 -0.270 OA ATOM 71 O LIG 1 14.743 2.709 -0.033 0.00 0.00 -0.269 OA ATOM 72 C LIG 1 16.099 -0.391 -0.753 0.00 0.00 +0.051 A ATOM 73 C LIG 1 16.000 -1.724 -1.097 0.00 0.00 +0.014 A ATOM 74 C LIG 1 14.716 -2.226 -1.317 0.00 0.00 +0.003 A ATOM 75 C LIG 1 13.584 -1.389 -1.190 0.00 0.00 +0.024 A BRANCH 68 76 ATOM 76 C LIG 1 17.681 2.793 0.221 0.00 0.00 +0.171 C ATOM 77 C LIG 1 18.611 3.134 -0.943 0.00 0.00 +0.240 C ATOM 78 O LIG 1 18.203 3.313 -2.090 0.00 0.00 -0.273 OA ATOM 79 N LIG 1 19.954 3.210 -0.662 0.00 0.00 -0.255 N ATOM 80 H LIG 1 20.550 3.439 -1.444 0.00 0.00 +0.158 HD ATOM 81 C LIG 1 20.609 2.612 0.382 0.00 0.00 +0.219 C ATOM 82 O LIG 1 21.836 2.538 0.390 0.00 0.00 -0.275 OA ATOM 83 C LIG 1 19.764 2.009 1.472 0.00 0.00 +0.098 C ATOM 84 C LIG 1 18.393 2.659 1.565 0.00 0.00 +0.041 C ENDBRANCH 68 76 ENDBRANCH 63 65 ENDBRANCH 62 63 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 32