REMARK Name = BDB057767 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.458 -0.232 -0.178 0.00 0.00 -0.060 C ATOM 2 C LIG 1 1.278 -0.452 -0.124 0.00 0.00 -0.012 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -0.241 -0.706 -0.044 0.00 0.00 -0.012 C ATOM 4 C LIG 1 -1.426 -0.894 0.032 0.00 0.00 -0.060 C BRANCH 4 5 ATOM 5 C LIG 1 -2.868 -1.107 0.178 0.00 0.00 +0.249 C BRANCH 5 6 ATOM 6 O LIG 1 -3.306 -0.565 1.428 0.00 0.00 -0.362 OA BRANCH 6 7 ATOM 7 C LIG 1 -3.676 0.814 1.334 0.00 0.00 +0.148 C ATOM 8 C LIG 1 -5.167 1.028 0.917 0.00 0.00 +0.133 C ATOM 9 C LIG 1 -5.493 2.302 1.645 0.00 0.00 -0.021 A ATOM 10 C LIG 1 -4.567 2.558 2.663 0.00 0.00 -0.040 A ATOM 11 C LIG 1 -4.705 3.655 3.494 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -5.784 4.516 3.280 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -6.715 4.261 2.261 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -6.577 3.141 1.438 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -3.526 1.486 2.720 0.00 0.00 +0.069 C BRANCH 8 16 ATOM 16 N LIG 1 -6.043 -0.034 1.380 0.00 0.00 -0.304 N ATOM 17 H LIG 1 -6.212 -0.081 2.378 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 -6.491 -1.033 0.542 0.00 0.00 +0.234 C ATOM 19 O LIG 1 -6.223 -1.065 -0.655 0.00 0.00 -0.274 OA BRANCH 18 20 ATOM 20 C LIG 1 -7.322 -2.111 1.265 0.00 0.00 +0.163 C ATOM 21 N LIG 1 -8.318 -2.741 0.378 0.00 0.00 -0.285 N ATOM 22 C LIG 1 -9.484 -2.188 -0.107 0.00 0.00 +0.237 C ATOM 23 O LIG 1 -10.182 -2.774 -0.945 0.00 0.00 -0.274 OA ATOM 24 C LIG 1 -7.920 -4.084 0.049 0.00 0.00 +0.080 C ATOM 25 C LIG 1 -6.710 -4.440 0.866 0.00 0.00 +0.013 C ATOM 26 C LIG 1 -6.623 -4.399 -0.637 0.00 0.00 +0.028 C ATOM 27 C LIG 1 -6.386 -3.250 1.734 0.00 0.00 +0.037 C BRANCH 22 28 ATOM 28 C LIG 1 -9.934 -0.810 0.431 0.00 0.00 +0.162 C BRANCH 28 29 ATOM 29 C LIG 1 -11.031 -0.894 1.530 0.00 0.00 +0.018 C ATOM 30 C LIG 1 -12.275 -1.699 1.104 0.00 0.00 +0.006 C ATOM 31 C LIG 1 -13.345 -1.702 2.197 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -12.794 -2.229 3.521 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -11.553 -1.455 3.954 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -10.484 -1.436 2.860 0.00 0.00 +0.006 C ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 N LIG 1 -10.421 -0.054 -0.722 0.00 0.00 -0.302 N ATOM 36 H LIG 1 -10.810 -0.589 -1.497 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -10.350 1.315 -0.782 0.00 0.00 +0.230 C ATOM 38 O LIG 1 -9.857 1.987 0.122 0.00 0.00 -0.274 OA BRANCH 37 39 ATOM 39 C LIG 1 -10.930 1.935 -2.072 0.00 0.00 +0.137 C ATOM 40 C LIG 1 -9.936 1.734 -3.213 0.00 0.00 +0.034 C BRANCH 39 41 ATOM 41 N LIG 1 -11.173 3.385 -1.904 0.00 0.00 -0.309 NA ATOM 42 H LIG 1 -10.359 3.774 -1.419 0.00 0.00 +0.122 HD ATOM 43 C LIG 1 -12.357 3.651 -1.097 0.00 0.00 +0.101 C ENDBRANCH 39 41 ENDBRANCH 37 39 ENDBRANCH 28 35 ENDBRANCH 22 28 ENDBRANCH 18 20 ENDBRANCH 8 16 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 3 BRANCH 1 44 ATOM 44 C LIG 1 3.891 0.087 -0.218 0.00 0.00 +0.249 C BRANCH 44 45 ATOM 45 O LIG 1 4.614 -0.832 -1.045 0.00 0.00 -0.362 OA BRANCH 45 47 ATOM 46 C LIG 1 5.068 0.723 -2.992 0.00 0.00 +0.133 C ATOM 47 C LIG 1 4.450 -0.605 -2.449 0.00 0.00 +0.148 C ATOM 48 C LIG 1 5.154 -1.742 -3.223 0.00 0.00 +0.069 C ATOM 49 C LIG 1 5.542 -1.073 -4.501 0.00 0.00 -0.040 A ATOM 50 C LIG 1 5.973 -1.671 -5.675 0.00 0.00 +0.004 A ATOM 51 C LIG 1 6.340 -0.848 -6.743 0.00 0.00 +0.000 A ATOM 52 C LIG 1 6.278 0.549 -6.623 0.00 0.00 +0.000 A ATOM 53 C LIG 1 5.852 1.142 -5.433 0.00 0.00 +0.006 A ATOM 54 C LIG 1 5.484 0.317 -4.380 0.00 0.00 -0.021 A BRANCH 46 56 ATOM 55 C LIG 1 6.355 2.448 -1.774 0.00 0.00 +0.234 C ATOM 56 N LIG 1 6.237 1.171 -2.264 0.00 0.00 -0.304 N ATOM 57 H LIG 1 7.065 0.592 -2.268 0.00 0.00 +0.149 HD ATOM 58 O LIG 1 5.424 3.251 -1.793 0.00 0.00 -0.274 OA BRANCH 55 65 ATOM 59 C LIG 1 8.711 1.024 0.013 0.00 0.00 +0.237 C ATOM 60 N LIG 1 8.718 1.747 -1.173 0.00 0.00 -0.285 N ATOM 61 C LIG 1 9.819 1.870 -2.094 0.00 0.00 +0.080 C ATOM 62 C LIG 1 9.609 3.087 -2.946 0.00 0.00 +0.013 C ATOM 63 C LIG 1 8.361 3.767 -2.463 0.00 0.00 +0.037 C ATOM 64 C LIG 1 9.622 1.720 -3.574 0.00 0.00 +0.028 C ATOM 65 C LIG 1 7.769 2.870 -1.351 0.00 0.00 +0.163 C ATOM 66 O LIG 1 7.830 1.194 0.859 0.00 0.00 -0.274 OA BRANCH 59 67 ATOM 67 C LIG 1 9.852 -0.003 0.239 0.00 0.00 +0.162 C BRANCH 67 68 ATOM 68 C LIG 1 9.412 -1.477 0.086 0.00 0.00 +0.018 C ATOM 69 C LIG 1 9.078 -1.827 -1.371 0.00 0.00 +0.006 C ATOM 70 C LIG 1 8.774 -3.319 -1.531 0.00 0.00 +0.000 C ATOM 71 C LIG 1 7.676 -3.789 -0.582 0.00 0.00 +0.000 C ATOM 72 C LIG 1 7.966 -3.398 0.863 0.00 0.00 +0.000 C ATOM 73 C LIG 1 8.248 -1.901 0.998 0.00 0.00 +0.006 C ENDBRANCH 67 68 BRANCH 67 75 ATOM 74 C LIG 1 11.250 1.320 1.800 0.00 0.00 +0.230 C ATOM 75 N LIG 1 10.415 0.242 1.565 0.00 0.00 -0.302 N ATOM 76 H LIG 1 9.971 -0.172 2.377 0.00 0.00 +0.150 HD ATOM 77 O LIG 1 11.637 2.071 0.908 0.00 0.00 -0.274 OA BRANCH 74 78 ATOM 78 C LIG 1 11.621 1.496 3.289 0.00 0.00 +0.137 C ATOM 79 C LIG 1 12.437 2.765 3.537 0.00 0.00 +0.034 C BRANCH 78 81 ATOM 80 C LIG 1 13.525 -0.054 3.171 0.00 0.00 +0.101 C ATOM 81 N LIG 1 12.263 0.271 3.832 0.00 0.00 -0.309 NA ATOM 82 H LIG 1 12.452 0.426 4.825 0.00 0.00 +0.122 HD ENDBRANCH 78 81 ENDBRANCH 74 78 ENDBRANCH 67 75 ENDBRANCH 59 67 ENDBRANCH 55 65 ENDBRANCH 46 56 ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 21