REMARK Name = BDB053240 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.744 1.899 -0.234 0.00 0.00 -0.375 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.586 2.412 -0.127 0.00 0.00 +0.188 C BRANCH 2 3 ATOM 3 C LIG 1 -0.935 2.608 1.348 0.00 0.00 +0.188 C BRANCH 3 4 ATOM 4 O LIG 1 -2.255 3.115 1.560 0.00 0.00 -0.376 OA BRANCH 4 5 ATOM 5 C LIG 1 -3.313 2.196 1.281 0.00 0.00 +0.183 C BRANCH 5 6 ATOM 6 C LIG 1 -3.471 1.130 2.362 0.00 0.00 +0.173 C BRANCH 6 7 ATOM 7 N LIG 1 -4.283 0.034 1.892 0.00 0.00 -0.249 N ATOM 8 N LIG 1 -3.752 -0.887 1.071 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 -4.701 -1.771 0.802 0.00 0.00 -0.132 NA ATOM 10 C LIG 1 -5.859 -1.379 1.441 0.00 0.00 +0.107 A ATOM 11 C LIG 1 -5.593 -0.222 2.154 0.00 0.00 +0.135 A BRANCH 10 12 ATOM 12 C LIG 1 -7.118 -2.194 1.357 0.00 0.00 +0.155 C BRANCH 12 13 ATOM 13 C LIG 1 -7.328 -2.596 -0.096 0.00 0.00 -0.021 A ATOM 14 C LIG 1 -7.466 -3.957 -0.423 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -7.728 -4.355 -1.735 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -7.866 -3.401 -2.739 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -7.729 -2.049 -2.438 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -7.463 -1.647 -1.128 0.00 0.00 +0.006 A ENDBRANCH 12 13 BRANCH 12 19 ATOM 19 N LIG 1 -8.259 -1.429 1.809 0.00 0.00 -0.301 N ATOM 20 H LIG 1 -8.630 -0.710 1.191 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -8.734 -1.464 3.098 0.00 0.00 +0.234 C ATOM 22 O LIG 1 -8.200 -2.108 3.994 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 -9.931 -0.516 3.325 0.00 0.00 +0.162 C ATOM 24 N LIG 1 -10.961 -0.725 2.300 0.00 0.00 -0.285 N ATOM 25 C LIG 1 -12.035 -1.593 2.803 0.00 0.00 +0.077 C ATOM 26 C LIG 1 -12.167 -2.948 2.083 0.00 0.00 +0.022 C ATOM 27 C LIG 1 -12.739 -2.928 0.666 0.00 0.00 +0.002 C ATOM 28 C LIG 1 -11.756 -2.425 -0.387 0.00 0.00 +0.002 C ATOM 29 C LIG 1 -12.035 -1.002 -0.860 0.00 0.00 +0.032 C ATOM 30 C LIG 1 -12.182 0.042 0.246 0.00 0.00 +0.159 C ATOM 31 C LIG 1 -11.647 -1.860 4.275 0.00 0.00 +0.025 C ATOM 32 C LIG 1 -10.950 0.050 1.161 0.00 0.00 +0.237 C ATOM 33 O LIG 1 -9.948 0.714 0.857 0.00 0.00 -0.274 OA ATOM 34 C LIG 1 -10.672 -0.749 4.632 0.00 0.00 +0.034 C BRANCH 30 35 ATOM 35 N LIG 1 -12.271 1.378 -0.347 0.00 0.00 -0.303 N ATOM 36 H LIG 1 -11.394 1.860 -0.511 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 -13.464 1.911 -0.773 0.00 0.00 +0.230 C ATOM 38 O LIG 1 -14.523 1.291 -0.674 0.00 0.00 -0.274 OA BRANCH 37 39 ATOM 39 C LIG 1 -13.374 3.296 -1.465 0.00 0.00 +0.137 C ATOM 40 C LIG 1 -12.595 4.311 -0.631 0.00 0.00 +0.034 C BRANCH 39 41 ATOM 41 N LIG 1 -14.746 3.810 -1.674 0.00 0.00 -0.309 NA ATOM 42 H LIG 1 -15.378 3.002 -1.696 0.00 0.00 +0.122 HD ATOM 43 C LIG 1 -14.870 4.549 -2.919 0.00 0.00 +0.101 C ENDBRANCH 39 41 ENDBRANCH 37 39 ENDBRANCH 30 35 ENDBRANCH 21 23 ENDBRANCH 12 19 ENDBRANCH 10 12 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 44 ATOM 44 C LIG 1 1.045 1.450 -1.562 0.00 0.00 +0.188 C BRANCH 44 45 ATOM 45 C LIG 1 0.721 -0.040 -1.727 0.00 0.00 +0.188 C BRANCH 45 46 ATOM 46 O LIG 1 1.749 -0.894 -1.214 0.00 0.00 -0.376 OA BRANCH 46 47 ATOM 47 C LIG 1 1.796 -0.999 0.211 0.00 0.00 +0.183 C BRANCH 47 48 ATOM 48 C LIG 1 2.926 -0.172 0.816 0.00 0.00 +0.173 C BRANCH 48 52 ATOM 49 C LIG 1 6.149 -1.157 -0.404 0.00 0.00 +0.107 A ATOM 50 N LIG 1 6.309 -1.145 0.964 0.00 0.00 -0.132 NA ATOM 51 N LIG 1 5.137 -0.865 1.519 0.00 0.00 -0.065 NA ATOM 52 N LIG 1 4.249 -0.685 0.525 0.00 0.00 -0.249 N ATOM 53 C LIG 1 4.833 -0.860 -0.692 0.00 0.00 +0.135 A BRANCH 49 54 ATOM 54 C LIG 1 7.293 -1.308 -1.360 0.00 0.00 +0.155 C BRANCH 54 55 ATOM 55 C LIG 1 7.915 -2.669 -1.116 0.00 0.00 -0.021 A ATOM 56 C LIG 1 7.689 -3.702 -2.042 0.00 0.00 +0.006 A ATOM 57 C LIG 1 8.245 -4.971 -1.854 0.00 0.00 +0.000 A ATOM 58 C LIG 1 9.039 -5.231 -0.740 0.00 0.00 +0.000 A ATOM 59 C LIG 1 9.279 -4.221 0.186 0.00 0.00 +0.000 A ATOM 60 C LIG 1 8.720 -2.952 0.004 0.00 0.00 +0.006 A ENDBRANCH 54 55 BRANCH 54 62 ATOM 61 C LIG 1 7.922 1.041 -1.668 0.00 0.00 +0.234 C ATOM 62 N LIG 1 8.214 -0.213 -1.173 0.00 0.00 -0.301 N ATOM 63 H LIG 1 8.796 -0.234 -0.338 0.00 0.00 +0.150 HD ATOM 64 O LIG 1 7.030 1.249 -2.486 0.00 0.00 -0.274 OA BRANCH 61 75 ATOM 65 C LIG 1 12.436 1.521 -0.136 0.00 0.00 +0.159 C ATOM 66 C LIG 1 10.917 1.278 -0.285 0.00 0.00 +0.237 C ATOM 67 O LIG 1 10.333 0.529 0.513 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 10.196 1.970 -1.224 0.00 0.00 -0.285 N ATOM 69 C LIG 1 10.653 2.655 -2.438 0.00 0.00 +0.077 C ATOM 70 C LIG 1 9.456 3.551 -2.839 0.00 0.00 +0.025 C ATOM 71 C LIG 1 8.520 3.538 -1.640 0.00 0.00 +0.034 C ATOM 72 C LIG 1 10.946 1.671 -3.589 0.00 0.00 +0.022 C ATOM 73 C LIG 1 12.344 1.061 -3.671 0.00 0.00 +0.002 C ATOM 74 C LIG 1 12.859 0.376 -2.411 0.00 0.00 +0.002 C ATOM 75 C LIG 1 8.760 2.167 -1.028 0.00 0.00 +0.162 C ATOM 76 C LIG 1 13.330 1.381 -1.365 0.00 0.00 +0.032 C BRANCH 65 78 ATOM 77 C LIG 1 13.947 0.945 1.751 0.00 0.00 +0.230 C ATOM 78 N LIG 1 12.888 0.614 0.926 0.00 0.00 -0.303 N ATOM 79 H LIG 1 12.196 -0.052 1.260 0.00 0.00 +0.149 HD ATOM 80 O LIG 1 14.620 1.957 1.564 0.00 0.00 -0.274 OA BRANCH 77 81 ATOM 81 C LIG 1 14.172 -0.069 2.899 0.00 0.00 +0.137 C ATOM 82 C LIG 1 13.155 0.204 4.006 0.00 0.00 +0.034 C BRANCH 81 84 ATOM 83 C LIG 1 16.550 -0.443 2.525 0.00 0.00 +0.101 C ATOM 84 N LIG 1 15.533 0.011 3.467 0.00 0.00 -0.309 NA ATOM 85 H LIG 1 15.581 -0.560 4.310 0.00 0.00 +0.122 HD ENDBRANCH 81 84 ENDBRANCH 77 81 ENDBRANCH 65 78 ENDBRANCH 61 75 ENDBRANCH 54 62 ENDBRANCH 49 54 ENDBRANCH 48 52 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 26