REMARK Name = BDB034038 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.308 -0.140 -1.552 0.00 0.00 +0.077 C ATOM 2 C LIG 1 -1.896 -0.320 -0.078 0.00 0.00 +0.028 C ATOM 3 C LIG 1 -0.879 0.731 0.360 0.00 0.00 +0.085 C ATOM 4 N LIG 1 0.343 0.721 -0.453 0.00 0.00 -0.300 NA ATOM 5 C LIG 1 0.099 0.510 -1.887 0.00 0.00 +0.085 C ATOM 6 C LIG 1 -1.345 0.793 -2.302 0.00 0.00 +0.028 C ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -4.668 -0.538 -1.133 0.00 0.00 -0.313 N ATOM 8 H LIG 1 -4.349 -1.448 -0.826 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -3.752 0.342 -1.672 0.00 0.00 +0.216 C ATOM 10 O LIG 1 -4.079 1.396 -2.206 0.00 0.00 -0.276 OA BRANCH 7 11 ATOM 11 C LIG 1 -6.088 -0.236 -1.132 0.00 0.00 +0.126 C BRANCH 11 12 ATOM 12 C LIG 1 -6.926 -1.237 -0.303 0.00 0.00 +0.093 C BRANCH 12 13 ATOM 13 C LIG 1 -7.034 -2.641 -0.960 0.00 0.00 +0.011 C ATOM 14 C LIG 1 -7.827 -2.671 -2.287 0.00 0.00 +0.005 C ATOM 15 C LIG 1 -9.172 -3.383 -2.167 0.00 0.00 +0.000 C ATOM 16 C LIG 1 -9.023 -4.819 -1.670 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -7.916 -4.991 -0.630 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -7.560 -3.679 0.057 0.00 0.00 +0.005 C ENDBRANCH 12 13 BRANCH 12 20 ATOM 19 C LIG 1 -8.447 0.179 1.048 0.00 0.00 +0.234 C ATOM 20 N LIG 1 -8.243 -0.688 -0.002 0.00 0.00 -0.309 N ATOM 21 H LIG 1 -8.960 -0.711 -0.732 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -7.590 0.407 1.900 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 -9.868 0.767 1.171 0.00 0.00 +0.165 C BRANCH 23 25 ATOM 24 C LIG 1 -10.571 1.054 -1.238 0.00 0.00 +0.213 C ATOM 25 N LIG 1 -10.270 1.563 0.002 0.00 0.00 -0.304 N ATOM 26 H LIG 1 -10.381 2.560 0.153 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 -10.407 -0.126 -1.527 0.00 0.00 -0.276 OA BRANCH 24 29 ATOM 28 C LIG 1 -11.355 1.533 -3.582 0.00 0.00 +0.013 C ATOM 29 C LIG 1 -11.085 2.103 -2.202 0.00 0.00 +0.092 C ENDBRANCH 24 29 ENDBRANCH 23 25 BRANCH 23 30 ATOM 30 C LIG 1 -10.845 -0.345 1.575 0.00 0.00 +0.094 C BRANCH 30 31 ATOM 31 C LIG 1 -12.228 0.122 1.922 0.00 0.00 +0.082 A ATOM 32 S LIG 1 -12.497 1.433 3.002 0.00 0.00 -0.072 S ATOM 33 C LIG 1 -14.197 1.211 2.859 0.00 0.00 +0.039 A ATOM 34 C LIG 1 -14.440 0.128 2.015 0.00 0.00 +0.078 A ATOM 35 C LIG 1 -15.774 -0.254 1.777 0.00 0.00 +0.029 A ATOM 36 C LIG 1 -16.822 0.455 2.377 0.00 0.00 +0.006 A ATOM 37 C LIG 1 -16.572 1.553 3.210 0.00 0.00 -0.044 A ATOM 38 C LIG 1 -15.240 1.935 3.462 0.00 0.00 +0.021 A ATOM 39 N LIG 1 -13.315 -0.482 1.488 0.00 0.00 -0.244 NA BRANCH 37 40 ATOM 40 C LIG 1 -17.700 2.325 3.876 0.00 0.00 +0.013 C ATOM 41 C LIG 1 -18.302 1.521 5.031 0.00 0.00 +0.012 C ATOM 42 C LIG 1 -18.789 2.756 2.887 0.00 0.00 +0.012 C ENDBRANCH 37 40 ENDBRANCH 30 31 ENDBRANCH 23 30 ENDBRANCH 19 23 ENDBRANCH 12 20 ENDBRANCH 11 12 ENDBRANCH 7 11 ENDBRANCH 1 9 BRANCH 4 43 ATOM 43 C LIG 1 1.357 -0.206 0.091 0.00 0.00 +0.112 C BRANCH 43 44 ATOM 44 C LIG 1 2.769 -0.049 -0.508 0.00 0.00 +0.175 C BRANCH 44 45 ATOM 45 O LIG 1 3.387 1.135 0.001 0.00 0.00 -0.376 OA BRANCH 45 46 ATOM 46 C LIG 1 4.644 1.437 -0.608 0.00 0.00 +0.188 C BRANCH 46 47 ATOM 47 C LIG 1 5.726 0.368 -0.395 0.00 0.00 +0.188 C BRANCH 47 48 ATOM 48 O LIG 1 5.819 -0.087 0.959 0.00 0.00 -0.375 OA BRANCH 48 49 ATOM 49 C LIG 1 6.411 0.846 1.869 0.00 0.00 +0.188 C BRANCH 49 50 ATOM 50 C LIG 1 7.942 0.838 1.802 0.00 0.00 +0.188 C BRANCH 50 51 ATOM 51 O LIG 1 8.563 -0.238 2.515 0.00 0.00 -0.376 OA BRANCH 51 52 ATOM 52 C LIG 1 8.213 -1.561 2.099 0.00 0.00 +0.178 C BRANCH 52 53 ATOM 53 C LIG 1 8.601 -1.911 0.658 0.00 0.00 +0.132 C BRANCH 53 54 ATOM 54 N LIG 1 9.992 -1.602 0.366 0.00 0.00 -0.309 N ATOM 55 H LIG 1 10.668 -1.842 1.079 0.00 0.00 +0.149 HD ATOM 56 C LIG 1 10.336 -0.660 -0.581 0.00 0.00 +0.244 C ATOM 57 O LIG 1 9.543 -0.106 -1.334 0.00 0.00 -0.270 OA BRANCH 56 58 ATOM 58 C LIG 1 11.771 -0.286 -0.626 0.00 0.00 +0.037 A ATOM 59 C LIG 1 12.097 1.044 -0.919 0.00 0.00 +0.028 A ATOM 60 C LIG 1 13.437 1.380 -0.945 0.00 0.00 +0.067 A ATOM 61 C LIG 1 14.040 2.679 -1.205 0.00 0.00 +0.341 C ATOM 62 O LIG 1 15.392 2.519 -1.113 0.00 0.00 -0.440 OA ATOM 63 C LIG 1 15.769 1.148 -0.806 0.00 0.00 +0.196 C ATOM 64 C LIG 1 16.508 1.125 0.518 0.00 0.00 +0.047 A ATOM 65 C LIG 1 17.621 0.288 0.661 0.00 0.00 +0.140 A ATOM 66 C LIG 1 18.283 0.172 1.888 0.00 0.00 +0.092 A ATOM 67 C LIG 1 17.836 0.912 2.978 0.00 0.00 +0.120 A ATOM 68 C LIG 1 16.744 1.762 2.858 0.00 0.00 +0.046 A ATOM 69 O LIG 1 18.127 -0.473 -0.366 0.00 0.00 -0.455 OA ATOM 70 C LIG 1 17.718 -0.194 -1.649 0.00 0.00 +0.140 A ATOM 71 C LIG 1 18.479 -0.769 -2.668 0.00 0.00 +0.092 A ATOM 72 C LIG 1 18.135 -0.542 -3.993 0.00 0.00 +0.120 A ATOM 73 C LIG 1 17.047 0.257 -4.318 0.00 0.00 +0.046 A ATOM 74 C LIG 1 16.287 0.831 -3.297 0.00 0.00 +0.015 A ATOM 75 C LIG 1 16.077 1.869 1.636 0.00 0.00 +0.015 A ATOM 76 C LIG 1 16.610 0.607 -1.945 0.00 0.00 +0.047 A ATOM 77 O LIG 1 13.448 3.709 -1.454 0.00 0.00 -0.245 OA ATOM 78 C LIG 1 14.440 0.460 -0.711 0.00 0.00 +0.019 A ATOM 79 C LIG 1 14.133 -0.867 -0.439 0.00 0.00 +0.010 A ATOM 80 C LIG 1 12.786 -1.240 -0.395 0.00 0.00 +0.013 A BRANCH 72 81 ATOM 81 O LIG 1 18.896 -1.130 -4.958 0.00 0.00 -0.507 OA ATOM 82 H LIG 1 18.537 -0.889 -5.830 0.00 0.00 +0.292 HD ENDBRANCH 72 81 BRANCH 67 83 ATOM 83 O LIG 1 18.448 0.835 4.193 0.00 0.00 -0.507 OA ATOM 84 H LIG 1 19.202 0.228 4.123 0.00 0.00 +0.292 HD ENDBRANCH 67 83 ENDBRANCH 56 58 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 4 43 TORSDOF 26