REMARK Name = BDB006012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.604 -0.744 -2.046 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.371 -0.225 -0.987 0.00 0.00 +0.002 C BRANCH 2 3 ATOM 3 C LIG 1 -0.822 -1.362 -0.064 0.00 0.00 +0.019 C BRANCH 3 4 ATOM 4 C LIG 1 -1.632 -0.866 1.134 0.00 0.00 +0.106 C BRANCH 4 5 ATOM 5 N LIG 1 -2.885 -0.232 0.773 0.00 0.00 -0.299 N ATOM 6 H LIG 1 -2.808 0.680 0.349 0.00 0.00 +0.150 HD ATOM 7 C LIG 1 -3.965 -0.973 0.377 0.00 0.00 +0.302 C ATOM 8 N LIG 1 -5.120 -0.243 0.129 0.00 0.00 -0.283 N ATOM 9 C LIG 1 -6.242 -0.955 -0.498 0.00 0.00 +0.141 C ATOM 10 C LIG 1 -6.958 -1.937 0.447 0.00 0.00 +0.176 C ATOM 11 C LIG 1 -8.223 -1.391 1.162 0.00 0.00 +0.238 C ATOM 12 O LIG 1 -9.326 -1.940 1.013 0.00 0.00 -0.273 OA ATOM 13 N LIG 1 -8.120 -0.344 2.054 0.00 0.00 -0.285 N ATOM 14 C LIG 1 -6.965 0.524 2.331 0.00 0.00 +0.078 C ATOM 15 C LIG 1 -7.383 1.337 3.572 0.00 0.00 +0.025 C ATOM 16 C LIG 1 -8.512 0.531 4.197 0.00 0.00 +0.034 C ATOM 17 C LIG 1 -6.653 1.465 1.155 0.00 0.00 +0.041 C ATOM 18 C LIG 1 -9.220 -0.068 2.990 0.00 0.00 +0.162 C ATOM 19 C LIG 1 -5.314 1.159 0.488 0.00 0.00 +0.111 C ATOM 20 O LIG 1 -3.925 -2.197 0.282 0.00 0.00 -0.253 OA BRANCH 10 21 ATOM 21 N LIG 1 -7.329 -3.194 -0.231 0.00 0.00 -0.301 N ATOM 22 H LIG 1 -7.399 -4.014 0.359 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 -8.037 -3.208 -1.416 0.00 0.00 +0.230 C ATOM 24 O LIG 1 -8.265 -2.194 -2.073 0.00 0.00 -0.274 OA BRANCH 23 25 ATOM 25 C LIG 1 -8.495 -4.615 -1.861 0.00 0.00 +0.137 C ATOM 26 C LIG 1 -7.319 -5.337 -2.513 0.00 0.00 +0.034 C BRANCH 25 27 ATOM 27 N LIG 1 -9.605 -4.527 -2.836 0.00 0.00 -0.309 NA ATOM 28 H LIG 1 -9.363 -3.790 -3.506 0.00 0.00 +0.122 HD ATOM 29 C LIG 1 -10.858 -4.153 -2.188 0.00 0.00 +0.101 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 10 21 BRANCH 18 30 ATOM 30 C LIG 1 -10.241 0.886 2.332 0.00 0.00 +0.234 C ATOM 31 N LIG 1 -10.966 0.285 1.325 0.00 0.00 -0.303 N ATOM 32 H LIG 1 -10.593 -0.603 0.994 0.00 0.00 +0.150 HD ATOM 33 O LIG 1 -10.375 2.061 2.660 0.00 0.00 -0.274 OA BRANCH 31 34 ATOM 34 C LIG 1 -11.721 1.068 0.368 0.00 0.00 +0.134 C BRANCH 34 35 ATOM 35 C LIG 1 -10.786 1.583 -0.722 0.00 0.00 -0.023 A ATOM 36 C LIG 1 -10.479 2.952 -0.795 0.00 0.00 +0.006 A ATOM 37 C LIG 1 -9.602 3.435 -1.768 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -9.014 2.558 -2.676 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -9.297 1.197 -2.608 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -10.174 0.710 -1.637 0.00 0.00 +0.006 A ENDBRANCH 34 35 BRANCH 34 41 ATOM 41 C LIG 1 -12.935 0.321 -0.180 0.00 0.00 -0.023 A ATOM 42 C LIG 1 -12.990 -1.080 -0.296 0.00 0.00 +0.006 A ATOM 43 C LIG 1 -14.120 -1.712 -0.819 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -15.214 -0.958 -1.236 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -15.178 0.429 -1.134 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -14.047 1.063 -0.614 0.00 0.00 +0.006 A ENDBRANCH 34 41 ENDBRANCH 31 34 ENDBRANCH 18 30 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 47 ATOM 47 C LIG 1 1.090 0.336 -3.016 0.00 0.00 +0.019 C BRANCH 47 48 ATOM 48 C LIG 1 1.968 1.426 -2.399 0.00 0.00 +0.106 C BRANCH 48 60 ATOM 49 C LIG 1 7.186 -0.260 -0.693 0.00 0.00 +0.176 C ATOM 50 C LIG 1 7.894 -0.063 0.677 0.00 0.00 +0.238 C ATOM 51 O LIG 1 8.704 -0.932 1.037 0.00 0.00 -0.273 OA ATOM 52 N LIG 1 7.743 1.070 1.443 0.00 0.00 -0.285 N ATOM 53 C LIG 1 6.593 1.970 1.487 0.00 0.00 +0.078 C ATOM 54 C LIG 1 7.045 3.072 2.453 0.00 0.00 +0.025 C ATOM 55 C LIG 1 7.890 2.326 3.477 0.00 0.00 +0.034 C ATOM 56 C LIG 1 5.314 1.284 1.999 0.00 0.00 +0.041 C ATOM 57 C LIG 1 4.891 0.018 1.252 0.00 0.00 +0.111 C ATOM 58 N LIG 1 4.675 0.219 -0.177 0.00 0.00 -0.283 N ATOM 59 C LIG 1 3.410 0.703 -0.531 0.00 0.00 +0.302 C ATOM 60 N LIG 1 3.220 0.913 -1.873 0.00 0.00 -0.299 N ATOM 61 H LIG 1 3.728 0.303 -2.494 0.00 0.00 +0.150 HD ATOM 62 O LIG 1 2.542 0.953 0.303 0.00 0.00 -0.253 OA ATOM 63 C LIG 1 8.577 1.231 2.658 0.00 0.00 +0.162 C ATOM 64 C LIG 1 5.848 0.414 -1.047 0.00 0.00 +0.141 C BRANCH 63 65 ATOM 65 C LIG 1 10.030 1.642 2.340 0.00 0.00 +0.234 C ATOM 66 N LIG 1 10.187 2.256 1.116 0.00 0.00 -0.303 N ATOM 67 H LIG 1 9.424 2.136 0.469 0.00 0.00 +0.150 HD ATOM 68 O LIG 1 10.922 1.507 3.171 0.00 0.00 -0.274 OA BRANCH 66 69 ATOM 69 C LIG 1 11.452 2.687 0.540 0.00 0.00 +0.134 C BRANCH 69 70 ATOM 70 C LIG 1 12.162 3.733 1.389 0.00 0.00 -0.023 A ATOM 71 C LIG 1 11.777 5.082 1.293 0.00 0.00 +0.006 A ATOM 72 C LIG 1 12.411 6.063 2.059 0.00 0.00 +0.000 A ATOM 73 C LIG 1 13.433 5.710 2.936 0.00 0.00 +0.000 A ATOM 74 C LIG 1 13.815 4.375 3.056 0.00 0.00 +0.000 A ATOM 75 C LIG 1 13.182 3.394 2.291 0.00 0.00 +0.006 A ENDBRANCH 69 70 BRANCH 69 76 ATOM 76 C LIG 1 12.325 1.574 -0.038 0.00 0.00 -0.023 A ATOM 77 C LIG 1 12.158 0.215 0.268 0.00 0.00 +0.006 A ATOM 78 C LIG 1 12.980 -0.760 -0.305 0.00 0.00 +0.000 A ATOM 79 C LIG 1 13.984 -0.394 -1.197 0.00 0.00 +0.000 A ATOM 80 C LIG 1 14.171 0.948 -1.515 0.00 0.00 +0.000 A ATOM 81 C LIG 1 13.351 1.921 -0.941 0.00 0.00 +0.006 A ENDBRANCH 69 76 ENDBRANCH 66 69 ENDBRANCH 63 65 BRANCH 49 83 ATOM 82 C LIG 1 7.142 -2.261 -2.161 0.00 0.00 +0.230 C ATOM 83 N LIG 1 7.144 -1.722 -0.897 0.00 0.00 -0.301 N ATOM 84 H LIG 1 7.632 -2.246 -0.175 0.00 0.00 +0.150 HD ATOM 85 O LIG 1 6.979 -1.558 -3.161 0.00 0.00 -0.274 OA BRANCH 82 86 ATOM 86 C LIG 1 7.309 -3.801 -2.278 0.00 0.00 +0.137 C ATOM 87 C LIG 1 7.787 -4.528 -1.022 0.00 0.00 +0.034 C BRANCH 86 89 ATOM 88 C LIG 1 9.553 -3.763 -3.306 0.00 0.00 +0.101 C ATOM 89 N LIG 1 8.146 -4.117 -3.462 0.00 0.00 -0.309 NA ATOM 90 H LIG 1 7.768 -3.569 -4.242 0.00 0.00 +0.122 HD ENDBRANCH 86 89 ENDBRANCH 82 86 ENDBRANCH 49 83 ENDBRANCH 48 60 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 21