REMARK Name = BDB013808 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 8.122 -0.778 0.151 0.00 0.00 +0.237 C ATOM 2 N LIG 1 6.962 -1.239 -0.436 0.00 0.00 -0.286 N ATOM 3 C LIG 1 6.262 -0.381 -1.391 0.00 0.00 +0.191 C ATOM 4 C LIG 1 5.181 -1.288 -2.023 0.00 0.00 +0.150 C ATOM 5 O LIG 1 3.836 -1.277 -1.538 0.00 0.00 -0.368 OA ATOM 6 C LIG 1 3.615 -1.353 -0.128 0.00 0.00 +0.219 C ATOM 7 C LIG 1 2.508 -2.273 0.236 0.00 0.00 +0.108 A ATOM 8 N LIG 1 1.945 -2.191 1.481 0.00 0.00 -0.132 NA ATOM 9 N LIG 1 0.966 -3.080 1.558 0.00 0.00 -0.065 NA ATOM 10 N LIG 1 0.936 -3.759 0.397 0.00 0.00 -0.238 N ATOM 11 C LIG 1 -0.132 -4.724 0.160 0.00 0.00 +0.218 C ATOM 12 C LIG 1 -1.097 -4.253 -0.950 0.00 0.00 +0.057 C ATOM 13 C LIG 1 -1.730 -2.885 -0.677 0.00 0.00 +0.107 C ATOM 14 N LIG 1 -3.099 -2.863 -0.199 0.00 0.00 -0.314 N ATOM 15 H LIG 1 -3.601 -1.990 -0.321 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 -3.600 -3.648 0.827 0.00 0.00 +0.234 C ATOM 17 C LIG 1 -4.807 -2.997 1.548 0.00 0.00 +0.163 C ATOM 18 N LIG 1 -5.542 -2.116 0.632 0.00 0.00 -0.302 N ATOM 19 H LIG 1 -5.873 -2.518 -0.240 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 -6.258 -1.021 1.102 0.00 0.00 +0.237 C ATOM 21 C LIG 1 -6.389 0.082 0.025 0.00 0.00 +0.191 C ATOM 22 N LIG 1 -7.269 1.210 0.333 0.00 0.00 -0.286 N ATOM 23 C LIG 1 -8.639 1.062 0.203 0.00 0.00 +0.237 C ATOM 24 O LIG 1 -9.124 -0.029 -0.116 0.00 0.00 -0.274 OA ATOM 25 C LIG 1 -6.536 2.471 0.199 0.00 0.00 +0.111 C ATOM 26 C LIG 1 -5.342 2.121 -0.679 0.00 0.00 +0.053 C ATOM 27 C LIG 1 -4.986 0.726 -0.187 0.00 0.00 +0.150 C ATOM 28 O LIG 1 -4.299 0.840 1.068 0.00 0.00 -0.368 OA ATOM 29 C LIG 1 -2.884 0.687 1.022 0.00 0.00 +0.219 C ATOM 30 C LIG 1 -2.144 1.969 0.940 0.00 0.00 +0.108 A ATOM 31 N LIG 1 -2.102 2.836 1.995 0.00 0.00 -0.132 NA ATOM 32 N LIG 1 -1.280 3.829 1.688 0.00 0.00 -0.065 NA ATOM 33 N LIG 1 -0.784 3.583 0.461 0.00 0.00 -0.238 N ATOM 34 C LIG 1 0.357 4.368 0.005 0.00 0.00 +0.218 C ATOM 35 C LIG 1 1.686 3.770 0.512 0.00 0.00 +0.057 C ATOM 36 C LIG 1 2.046 2.384 -0.040 0.00 0.00 +0.107 C ATOM 37 N LIG 1 2.258 2.384 -1.475 0.00 0.00 -0.314 N ATOM 38 H LIG 1 1.463 2.203 -2.083 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 3.331 2.881 -2.158 0.00 0.00 +0.234 C ATOM 40 C LIG 1 4.675 3.100 -1.431 0.00 0.00 +0.163 C ATOM 41 N LIG 1 5.431 1.889 -1.731 0.00 0.00 -0.302 N ATOM 42 H LIG 1 5.776 1.782 -2.681 0.00 0.00 +0.150 HD ATOM 43 O LIG 1 3.218 3.035 -3.377 0.00 0.00 -0.274 OA ATOM 44 C LIG 1 -1.342 2.455 -0.068 0.00 0.00 +0.136 A ATOM 45 O LIG 1 -6.607 -0.903 2.273 0.00 0.00 -0.274 OA ATOM 46 O LIG 1 -3.058 -4.688 1.195 0.00 0.00 -0.274 OA ATOM 47 C LIG 1 1.872 -3.271 -0.472 0.00 0.00 +0.136 A ATOM 48 C LIG 1 5.792 -2.689 -1.919 0.00 0.00 +0.053 C ATOM 49 C LIG 1 5.682 0.915 -0.796 0.00 0.00 +0.237 C ATOM 50 O LIG 1 5.421 1.041 0.404 0.00 0.00 -0.274 OA ATOM 51 C LIG 1 6.674 -2.648 -0.675 0.00 0.00 +0.111 C ATOM 52 O LIG 1 8.577 0.337 -0.135 0.00 0.00 -0.274 OA ENDROOT BRANCH 11 53 ATOM 53 C LIG 1 0.461 -6.091 -0.124 0.00 0.00 +0.330 C ATOM 54 O LIG 1 1.595 -6.476 0.117 0.00 0.00 -0.249 OA BRANCH 53 55 ATOM 55 O LIG 1 -0.427 -6.968 -0.645 0.00 0.00 -0.479 OA ATOM 56 H LIG 1 0.055 -7.822 -0.665 0.00 0.00 +0.295 HD ENDBRANCH 53 55 ENDBRANCH 11 53 BRANCH 34 57 ATOM 57 C LIG 1 0.356 4.618 -1.483 0.00 0.00 +0.330 C ATOM 58 O LIG 1 -0.368 4.122 -2.331 0.00 0.00 -0.249 OA BRANCH 57 59 ATOM 59 O LIG 1 1.318 5.495 -1.859 0.00 0.00 -0.479 OA ATOM 60 H LIG 1 1.251 5.541 -2.837 0.00 0.00 +0.295 HD ENDBRANCH 57 59 ENDBRANCH 34 57 BRANCH 40 61 ATOM 61 C LIG 1 5.356 4.359 -1.993 0.00 0.00 +0.067 C BRANCH 61 62 ATOM 62 C LIG 1 6.599 4.878 -1.299 0.00 0.00 -0.045 A ATOM 63 C LIG 1 7.363 5.854 -1.969 0.00 0.00 +0.012 A ATOM 64 C LIG 1 8.479 6.465 -1.370 0.00 0.00 -0.018 A ATOM 65 C LIG 1 8.844 6.098 -0.059 0.00 0.00 -0.018 A ATOM 66 C LIG 1 9.942 6.735 0.551 0.00 0.00 +0.008 A ATOM 67 C LIG 1 10.668 7.715 -0.128 0.00 0.00 +0.001 A ATOM 68 C LIG 1 10.316 8.064 -1.431 0.00 0.00 +0.001 A ATOM 69 C LIG 1 8.098 5.109 0.602 0.00 0.00 +0.009 A ATOM 70 C LIG 1 9.228 7.444 -2.046 0.00 0.00 +0.008 A ATOM 71 C LIG 1 6.990 4.506 -0.010 0.00 0.00 +0.004 A ENDBRANCH 61 62 ENDBRANCH 40 61 BRANCH 17 72 ATOM 72 C LIG 1 -5.646 -3.978 2.373 0.00 0.00 +0.067 C BRANCH 72 73 ATOM 73 C LIG 1 -6.673 -4.803 1.630 0.00 0.00 -0.045 A ATOM 74 C LIG 1 -6.305 -5.773 0.688 0.00 0.00 +0.012 A ATOM 75 C LIG 1 -7.271 -6.605 0.085 0.00 0.00 -0.018 A ATOM 76 C LIG 1 -8.628 -6.468 0.456 0.00 0.00 -0.018 A ATOM 77 C LIG 1 -9.594 -7.316 -0.108 0.00 0.00 +0.008 A ATOM 78 C LIG 1 -9.232 -8.281 -1.054 0.00 0.00 +0.001 A ATOM 79 C LIG 1 -7.898 -8.406 -1.437 0.00 0.00 +0.001 A ATOM 80 C LIG 1 -8.992 -5.492 1.391 0.00 0.00 +0.009 A ATOM 81 C LIG 1 -6.923 -7.580 -0.871 0.00 0.00 +0.008 A ATOM 82 C LIG 1 -8.027 -4.663 1.965 0.00 0.00 +0.004 A ENDBRANCH 72 73 ENDBRANCH 17 72 BRANCH 23 83 ATOM 83 C LIG 1 -9.552 2.298 0.464 0.00 0.00 +0.164 C BRANCH 83 84 ATOM 84 C LIG 1 -10.061 2.418 1.929 0.00 0.00 -0.011 C ATOM 85 C LIG 1 -8.871 2.667 2.879 0.00 0.00 +0.013 C ATOM 86 C LIG 1 -10.808 1.159 2.407 0.00 0.00 +0.013 C ATOM 87 C LIG 1 -11.011 3.635 2.045 0.00 0.00 +0.013 C ENDBRANCH 83 84 BRANCH 83 88 ATOM 88 N LIG 1 -10.637 2.242 -0.519 0.00 0.00 -0.302 N ATOM 89 H LIG 1 -11.348 1.535 -0.385 0.00 0.00 +0.150 HD ATOM 90 C LIG 1 -10.408 2.633 -1.821 0.00 0.00 +0.230 C ATOM 91 O LIG 1 -9.317 3.059 -2.200 0.00 0.00 -0.274 OA BRANCH 90 92 ATOM 92 C LIG 1 -11.618 2.537 -2.770 0.00 0.00 +0.137 C ATOM 93 C LIG 1 -12.462 3.802 -2.627 0.00 0.00 +0.034 C BRANCH 92 94 ATOM 94 N LIG 1 -12.335 1.257 -2.616 0.00 0.00 -0.309 NA ATOM 95 H LIG 1 -11.694 0.501 -2.357 0.00 0.00 +0.122 HD ATOM 96 C LIG 1 -13.549 1.251 -1.823 0.00 0.00 +0.101 C ENDBRANCH 92 94 ENDBRANCH 90 92 ENDBRANCH 83 88 ENDBRANCH 23 83 BRANCH 1 97 ATOM 97 C LIG 1 8.854 -1.697 1.159 0.00 0.00 +0.164 C BRANCH 97 99 ATOM 98 C LIG 1 10.719 -2.840 0.003 0.00 0.00 +0.230 C ATOM 99 N LIG 1 10.236 -1.739 0.679 0.00 0.00 -0.302 N ATOM 100 H LIG 1 10.586 -0.860 0.309 0.00 0.00 +0.150 HD ATOM 101 O LIG 1 10.121 -3.914 -0.060 0.00 0.00 -0.274 OA BRANCH 98 102 ATOM 102 C LIG 1 12.054 -2.591 -0.728 0.00 0.00 +0.137 C ATOM 103 C LIG 1 13.142 -2.191 0.266 0.00 0.00 +0.034 C BRANCH 102 105 ATOM 104 C LIG 1 12.944 -1.336 -2.632 0.00 0.00 +0.101 C ATOM 105 N LIG 1 11.800 -1.547 -1.753 0.00 0.00 -0.309 NA ATOM 106 H LIG 1 11.017 -1.874 -2.327 0.00 0.00 +0.122 HD ENDBRANCH 102 105 ENDBRANCH 98 102 ENDBRANCH 97 99 BRANCH 97 107 ATOM 107 C LIG 1 8.740 -1.226 2.643 0.00 0.00 -0.011 C ATOM 108 C LIG 1 9.414 -2.281 3.552 0.00 0.00 +0.013 C ATOM 109 C LIG 1 7.258 -1.126 3.053 0.00 0.00 +0.013 C ATOM 110 C LIG 1 9.415 0.133 2.897 0.00 0.00 +0.013 C ENDBRANCH 97 107 ENDBRANCH 1 97 TORSDOF 18