REMARK Name = BDB012037 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.160 1.131 -1.064 0.00 0.00 -0.010 A ATOM 2 C LIG 1 -0.703 0.943 0.025 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -2.068 0.714 -0.177 0.00 0.00 +0.013 A ATOM 4 C LIG 1 -2.584 0.666 -1.477 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -1.724 0.826 -2.569 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -0.361 1.062 -2.363 0.00 0.00 +0.008 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.023 0.397 -1.743 0.00 0.00 +0.244 C ATOM 8 N LIG 1 -4.921 0.885 -0.814 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -4.579 1.373 0.004 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -4.364 -0.216 -2.747 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -6.329 0.536 -0.882 0.00 0.00 +0.093 C ATOM 12 C LIG 1 -7.242 1.473 -0.084 0.00 0.00 +0.131 C ATOM 13 N LIG 1 -8.371 0.647 0.306 0.00 0.00 -0.287 N ATOM 14 C LIG 1 -9.674 1.056 0.491 0.00 0.00 +0.237 C ATOM 15 O LIG 1 -10.604 0.240 0.467 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -8.078 -0.773 0.130 0.00 0.00 +0.164 C ATOM 17 C LIG 1 -6.605 -0.836 -0.269 0.00 0.00 +0.055 C BRANCH 16 18 ATOM 18 C LIG 1 -8.278 -1.536 1.451 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -8.808 -2.797 1.295 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -9.130 -3.100 0.385 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -7.939 -1.080 2.542 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -9.078 -3.665 2.431 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -10.240 -4.600 2.135 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -10.188 -5.970 2.458 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -11.287 -6.794 2.165 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -12.444 -6.263 1.598 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -12.518 -4.903 1.318 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -8.958 -6.587 3.080 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -8.072 -5.552 3.766 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -11.428 -4.077 1.590 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -7.787 -4.401 2.817 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 16 18 BRANCH 14 32 ATOM 32 C LIG 1 -9.953 2.554 0.786 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 N LIG 1 -11.226 2.843 0.114 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -12.013 2.290 0.431 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -11.235 3.176 -1.228 0.00 0.00 +0.230 C ATOM 36 O LIG 1 -10.206 3.400 -1.865 0.00 0.00 -0.274 OA BRANCH 35 37 ATOM 37 C LIG 1 -12.644 3.183 -1.869 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -12.910 1.786 -2.430 0.00 0.00 +0.034 C BRANCH 37 39 ATOM 39 N LIG 1 -12.694 4.266 -2.867 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 -11.910 4.153 -3.514 0.00 0.00 +0.122 HD ATOM 41 C LIG 1 -13.948 4.343 -3.594 0.00 0.00 +0.101 C ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 -10.009 2.883 2.312 0.00 0.00 -0.011 C ATOM 43 C LIG 1 -8.618 2.716 2.956 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -10.429 4.356 2.501 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -11.009 1.993 3.076 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 14 32 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 46 ATOM 46 C LIG 1 1.638 1.346 -0.834 0.00 0.00 +0.264 C BRANCH 46 47 ATOM 47 O LIG 1 2.220 0.084 -0.489 0.00 0.00 -0.487 OA BRANCH 47 51 ATOM 48 C LIG 1 6.363 0.343 -0.186 0.00 0.00 -0.045 A ATOM 49 C LIG 1 5.758 0.042 -1.416 0.00 0.00 +0.007 A ATOM 50 C LIG 1 4.368 -0.035 -1.517 0.00 0.00 +0.046 A ATOM 51 C LIG 1 3.579 0.201 -0.395 0.00 0.00 +0.121 A ATOM 52 C LIG 1 4.163 0.476 0.839 0.00 0.00 +0.046 A ATOM 53 C LIG 1 5.553 0.554 0.941 0.00 0.00 +0.007 A BRANCH 48 54 ATOM 54 C LIG 1 7.867 0.443 -0.077 0.00 0.00 +0.065 C BRANCH 54 55 ATOM 55 C LIG 1 8.438 1.691 -0.762 0.00 0.00 +0.144 C BRANCH 55 57 ATOM 56 C LIG 1 7.429 3.952 -0.861 0.00 0.00 +0.230 C ATOM 57 N LIG 1 7.968 2.920 -0.122 0.00 0.00 -0.304 N ATOM 58 H LIG 1 8.437 3.169 0.742 0.00 0.00 +0.149 HD ATOM 59 O LIG 1 7.184 3.858 -2.063 0.00 0.00 -0.274 OA BRANCH 56 60 ATOM 60 C LIG 1 7.081 5.206 -0.026 0.00 0.00 +0.137 C ATOM 61 C LIG 1 5.676 5.011 0.548 0.00 0.00 +0.034 C BRANCH 60 63 ATOM 62 C LIG 1 6.840 7.638 -0.252 0.00 0.00 +0.101 C ATOM 63 N LIG 1 7.235 6.394 -0.884 0.00 0.00 -0.309 NA ATOM 64 H LIG 1 6.707 6.239 -1.747 0.00 0.00 +0.122 HD ENDBRANCH 60 63 ENDBRANCH 56 60 ENDBRANCH 55 57 BRANCH 55 65 ATOM 65 C LIG 1 9.964 1.689 -0.620 0.00 0.00 +0.157 C ATOM 66 O LIG 1 10.518 2.267 0.324 0.00 0.00 -0.295 OA BRANCH 65 67 ATOM 67 C LIG 1 10.767 0.925 -1.671 0.00 0.00 +0.069 C ATOM 68 C LIG 1 11.666 -0.122 -0.968 0.00 0.00 +0.085 C ATOM 69 C LIG 1 13.114 -0.071 -1.469 0.00 0.00 +0.013 C ATOM 70 C LIG 1 13.707 1.326 -1.332 0.00 0.00 +0.001 C ATOM 71 C LIG 1 12.824 2.427 -1.915 0.00 0.00 +0.001 C ATOM 72 C LIG 1 11.536 1.917 -2.552 0.00 0.00 +0.012 C BRANCH 68 73 ATOM 73 C LIG 1 11.119 -1.537 -1.157 0.00 0.00 +0.217 C ATOM 74 N LIG 1 11.641 -2.456 -0.280 0.00 0.00 -0.308 N ATOM 75 H LIG 1 12.349 -2.177 0.387 0.00 0.00 +0.149 HD ATOM 76 O LIG 1 10.283 -1.829 -2.005 0.00 0.00 -0.275 OA BRANCH 74 77 ATOM 77 C LIG 1 11.308 -3.873 -0.349 0.00 0.00 +0.103 C ATOM 78 C LIG 1 11.338 -4.459 1.050 0.00 0.00 -0.024 A ATOM 79 C LIG 1 12.393 -5.280 1.491 0.00 0.00 -0.042 A ATOM 80 C LIG 1 12.369 -5.789 2.800 0.00 0.00 +0.004 A ATOM 81 C LIG 1 11.326 -5.470 3.669 0.00 0.00 +0.000 A ATOM 82 C LIG 1 10.292 -4.645 3.240 0.00 0.00 +0.000 A ATOM 83 C LIG 1 13.513 -5.692 0.569 0.00 0.00 +0.035 C ATOM 84 C LIG 1 13.628 -4.816 -0.676 0.00 0.00 +0.007 C ATOM 85 C LIG 1 10.297 -4.143 1.940 0.00 0.00 +0.006 A ATOM 86 C LIG 1 12.257 -4.604 -1.312 0.00 0.00 +0.027 C ENDBRANCH 74 77 ENDBRANCH 68 73 ENDBRANCH 65 67 ENDBRANCH 55 65 ENDBRANCH 54 55 ENDBRANCH 48 54 ENDBRANCH 47 51 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 21