REMARK Name = BDB006002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.025 -1.996 -1.903 0.00 0.00 -0.030 A ATOM 2 C LIG 1 1.156 -1.320 -1.433 0.00 0.00 +0.010 A ATOM 3 C LIG 1 1.906 -0.495 -2.286 0.00 0.00 -0.030 A ATOM 4 C LIG 1 1.492 -0.328 -3.617 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.365 -0.996 -4.092 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -0.361 -1.829 -3.242 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.142 0.201 -1.771 0.00 0.00 +0.141 C BRANCH 7 8 ATOM 8 N LIG 1 2.802 1.305 -0.899 0.00 0.00 -0.295 N ATOM 9 H LIG 1 1.856 1.639 -1.032 0.00 0.00 +0.151 HD ATOM 10 C LIG 1 3.627 2.374 -0.737 0.00 0.00 +0.303 C ATOM 11 N LIG 1 4.981 2.119 -0.536 0.00 0.00 -0.283 N ATOM 12 C LIG 1 5.358 1.322 0.652 0.00 0.00 +0.141 C ATOM 13 C LIG 1 6.067 -0.011 0.362 0.00 0.00 +0.176 C ATOM 14 C LIG 1 7.614 0.011 0.238 0.00 0.00 +0.238 C ATOM 15 O LIG 1 8.292 -0.711 0.993 0.00 0.00 -0.273 OA ATOM 16 N LIG 1 8.233 0.699 -0.774 0.00 0.00 -0.285 N ATOM 17 C LIG 1 7.694 1.733 -1.660 0.00 0.00 +0.078 C ATOM 18 C LIG 1 8.841 2.017 -2.653 0.00 0.00 +0.025 C ATOM 19 C LIG 1 9.748 0.795 -2.554 0.00 0.00 +0.034 C ATOM 20 C LIG 1 7.324 2.997 -0.877 0.00 0.00 +0.041 C ATOM 21 C LIG 1 9.634 0.418 -1.082 0.00 0.00 +0.162 C ATOM 22 C LIG 1 5.828 3.265 -0.844 0.00 0.00 +0.111 C ATOM 23 O LIG 1 3.154 3.503 -0.823 0.00 0.00 -0.253 OA BRANCH 13 24 ATOM 24 N LIG 1 5.833 -0.983 1.462 0.00 0.00 -0.301 N ATOM 25 H LIG 1 6.682 -1.313 1.917 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 4.658 -1.662 1.665 0.00 0.00 +0.230 C ATOM 27 O LIG 1 3.623 -1.385 1.055 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 4.693 -2.737 2.786 0.00 0.00 +0.137 C ATOM 29 C LIG 1 5.841 -3.725 2.589 0.00 0.00 +0.034 C BRANCH 28 30 ATOM 30 N LIG 1 3.409 -3.473 2.769 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 2.700 -2.837 2.387 0.00 0.00 +0.122 HD ATOM 32 C LIG 1 3.002 -3.905 4.098 0.00 0.00 +0.101 C ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 13 24 BRANCH 21 33 ATOM 33 C LIG 1 10.607 1.239 -0.205 0.00 0.00 +0.234 C ATOM 34 N LIG 1 11.923 0.852 -0.334 0.00 0.00 -0.303 N ATOM 35 H LIG 1 12.133 -0.039 -0.757 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 10.254 2.174 0.508 0.00 0.00 -0.274 OA BRANCH 34 37 ATOM 37 C LIG 1 12.983 1.473 0.446 0.00 0.00 +0.134 C BRANCH 37 38 ATOM 38 C LIG 1 13.544 2.739 -0.203 0.00 0.00 -0.023 A ATOM 39 C LIG 1 14.300 3.626 0.585 0.00 0.00 +0.006 A ATOM 40 C LIG 1 14.846 4.788 0.034 0.00 0.00 +0.000 A ATOM 41 C LIG 1 14.654 5.076 -1.314 0.00 0.00 +0.000 A ATOM 42 C LIG 1 13.908 4.209 -2.111 0.00 0.00 +0.000 A ATOM 43 C LIG 1 13.354 3.050 -1.560 0.00 0.00 +0.006 A ENDBRANCH 37 38 BRANCH 37 44 ATOM 44 C LIG 1 14.042 0.417 0.753 0.00 0.00 -0.023 A ATOM 45 C LIG 1 13.950 -0.323 1.947 0.00 0.00 +0.006 A ATOM 46 C LIG 1 14.879 -1.322 2.239 0.00 0.00 +0.000 A ATOM 47 C LIG 1 15.909 -1.599 1.343 0.00 0.00 +0.000 A ATOM 48 C LIG 1 16.003 -0.889 0.147 0.00 0.00 +0.000 A ATOM 49 C LIG 1 15.072 0.107 -0.151 0.00 0.00 +0.006 A ENDBRANCH 37 44 ENDBRANCH 34 37 ENDBRANCH 21 33 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 50 ATOM 50 C LIG 1 -0.782 -2.889 -0.995 0.00 0.00 +0.141 C BRANCH 50 62 ATOM 51 C LIG 1 -6.778 -2.566 0.205 0.00 0.00 +0.176 C ATOM 52 C LIG 1 -7.615 -1.472 -0.471 0.00 0.00 +0.238 C ATOM 53 O LIG 1 -8.528 -1.792 -1.248 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 -7.314 -0.147 -0.254 0.00 0.00 -0.285 N ATOM 55 C LIG 1 -6.243 0.463 0.533 0.00 0.00 +0.078 C ATOM 56 C LIG 1 -6.195 1.889 -0.036 0.00 0.00 +0.025 C ATOM 57 C LIG 1 -7.648 2.211 -0.340 0.00 0.00 +0.034 C ATOM 58 C LIG 1 -4.844 -0.164 0.495 0.00 0.00 +0.041 C ATOM 59 C LIG 1 -4.459 -0.823 -0.827 0.00 0.00 +0.111 C ATOM 60 N LIG 1 -4.402 -2.286 -0.696 0.00 0.00 -0.283 N ATOM 61 C LIG 1 -3.233 -3.019 -0.886 0.00 0.00 +0.303 C ATOM 62 N LIG 1 -2.079 -2.297 -0.754 0.00 0.00 -0.295 N ATOM 63 H LIG 1 -2.098 -1.536 -0.097 0.00 0.00 +0.151 HD ATOM 64 O LIG 1 -3.235 -4.214 -1.166 0.00 0.00 -0.253 OA ATOM 65 C LIG 1 -8.246 0.867 -0.764 0.00 0.00 +0.162 C ATOM 66 C LIG 1 -5.674 -3.029 -0.761 0.00 0.00 +0.141 C BRANCH 51 68 ATOM 67 C LIG 1 -8.255 -3.853 1.722 0.00 0.00 +0.230 C ATOM 68 N LIG 1 -7.739 -3.653 0.456 0.00 0.00 -0.301 N ATOM 69 H LIG 1 -8.352 -3.850 -0.327 0.00 0.00 +0.150 HD ATOM 70 O LIG 1 -7.712 -3.399 2.730 0.00 0.00 -0.274 OA BRANCH 67 71 ATOM 71 C LIG 1 -9.506 -4.775 1.784 0.00 0.00 +0.137 C ATOM 72 C LIG 1 -10.629 -4.326 0.853 0.00 0.00 +0.034 C BRANCH 71 74 ATOM 73 C LIG 1 -10.676 -3.805 3.730 0.00 0.00 +0.101 C ATOM 74 N LIG 1 -9.954 -4.955 3.190 0.00 0.00 -0.309 NA ATOM 75 H LIG 1 -9.101 -5.063 3.751 0.00 0.00 +0.122 HD ENDBRANCH 71 74 ENDBRANCH 67 71 ENDBRANCH 51 68 BRANCH 65 76 ATOM 76 C LIG 1 -9.656 0.744 -0.140 0.00 0.00 +0.234 C ATOM 77 N LIG 1 -10.632 1.412 -0.846 0.00 0.00 -0.303 N ATOM 78 H LIG 1 -10.430 1.787 -1.764 0.00 0.00 +0.150 HD ATOM 79 O LIG 1 -9.873 0.156 0.915 0.00 0.00 -0.274 OA BRANCH 77 80 ATOM 80 C LIG 1 -12.026 1.395 -0.434 0.00 0.00 +0.134 C BRANCH 80 81 ATOM 81 C LIG 1 -12.363 2.502 0.565 0.00 0.00 -0.023 A ATOM 82 C LIG 1 -11.594 3.671 0.700 0.00 0.00 +0.006 A ATOM 83 C LIG 1 -11.960 4.666 1.609 0.00 0.00 +0.000 A ATOM 84 C LIG 1 -13.101 4.509 2.393 0.00 0.00 +0.000 A ATOM 85 C LIG 1 -13.879 3.361 2.271 0.00 0.00 +0.000 A ATOM 86 C LIG 1 -13.513 2.365 1.363 0.00 0.00 +0.006 A ENDBRANCH 80 81 BRANCH 80 87 ATOM 87 C LIG 1 -12.893 1.395 -1.691 0.00 0.00 -0.023 A ATOM 88 C LIG 1 -13.241 0.168 -2.283 0.00 0.00 +0.006 A ATOM 89 C LIG 1 -13.978 0.130 -3.469 0.00 0.00 +0.000 A ATOM 90 C LIG 1 -14.372 1.312 -4.087 0.00 0.00 +0.000 A ATOM 91 C LIG 1 -14.030 2.537 -3.517 0.00 0.00 +0.000 A ATOM 92 C LIG 1 -13.292 2.583 -2.332 0.00 0.00 +0.006 A ENDBRANCH 80 87 ENDBRANCH 77 80 ENDBRANCH 65 76 ENDBRANCH 50 62 ENDBRANCH 1 50 TORSDOF 18