REMARK Name = BDB005539 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.809 -0.958 2.212 0.00 0.00 -0.380 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.092 -0.522 3.231 0.00 0.00 +0.160 C BRANCH 2 3 ATOM 3 C LIG 1 -1.363 0.123 2.684 0.00 0.00 +0.028 C BRANCH 3 4 ATOM 4 C LIG 1 -2.285 -0.864 1.952 0.00 0.00 +0.011 C BRANCH 4 5 ATOM 5 C LIG 1 -3.519 -0.126 1.423 0.00 0.00 +0.096 C BRANCH 5 6 ATOM 6 C LIG 1 -4.618 -1.028 0.895 0.00 0.00 +0.216 C ATOM 7 N LIG 1 -5.775 -0.396 0.428 0.00 0.00 -0.299 N ATOM 8 C LIG 1 -6.891 -1.247 -0.030 0.00 0.00 +0.139 C ATOM 9 C LIG 1 -7.641 -1.950 1.128 0.00 0.00 +0.176 C ATOM 10 C LIG 1 -8.905 -1.190 1.630 0.00 0.00 +0.238 C ATOM 11 O LIG 1 -10.001 -1.762 1.728 0.00 0.00 -0.273 OA ATOM 12 N LIG 1 -8.789 0.123 2.036 0.00 0.00 -0.287 N ATOM 13 C LIG 1 -7.560 0.869 2.309 0.00 0.00 +0.078 C ATOM 14 C LIG 1 -7.980 1.775 3.470 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -9.409 2.159 3.121 0.00 0.00 +0.032 C ATOM 16 C LIG 1 -7.138 1.649 1.055 0.00 0.00 +0.041 C ATOM 17 C LIG 1 -9.971 0.897 2.453 0.00 0.00 +0.142 C ATOM 18 C LIG 1 -5.939 1.054 0.305 0.00 0.00 +0.109 C ATOM 19 O LIG 1 -4.515 -2.255 0.923 0.00 0.00 -0.276 OA BRANCH 17 20 ATOM 20 C LIG 1 -10.830 1.212 1.263 0.00 0.00 +0.129 A ATOM 21 N LIG 1 -11.576 0.244 0.634 0.00 0.00 -0.340 N ATOM 22 H LIG 1 -11.547 -0.744 0.863 0.00 0.00 +0.167 HD ATOM 23 C LIG 1 -12.273 0.823 -0.394 0.00 0.00 +0.067 A ATOM 24 C LIG 1 -11.880 2.158 -0.376 0.00 0.00 +0.097 A ATOM 25 C LIG 1 -12.397 3.052 -1.344 0.00 0.00 +0.010 A ATOM 26 C LIG 1 -13.317 2.526 -2.279 0.00 0.00 +0.011 A ATOM 27 C LIG 1 -13.690 1.181 -2.268 0.00 0.00 +0.003 A ATOM 28 C LIG 1 -13.168 0.296 -1.323 0.00 0.00 +0.028 A ATOM 29 N LIG 1 -10.990 2.375 0.661 0.00 0.00 -0.230 NA BRANCH 25 30 ATOM 30 C LIG 1 -11.956 4.455 -1.387 0.00 0.00 -0.016 A ATOM 31 C LIG 1 -12.881 5.513 -1.378 0.00 0.00 +0.008 A ATOM 32 C LIG 1 -12.455 6.843 -1.451 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -11.097 7.138 -1.551 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -10.165 6.104 -1.559 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -10.593 4.776 -1.477 0.00 0.00 +0.008 A ENDBRANCH 25 30 ENDBRANCH 17 20 BRANCH 9 36 ATOM 36 N LIG 1 -8.053 -3.328 0.799 0.00 0.00 -0.301 N ATOM 37 H LIG 1 -8.194 -3.941 1.589 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -8.807 -3.601 -0.333 0.00 0.00 +0.230 C ATOM 39 O LIG 1 -8.987 -2.770 -1.219 0.00 0.00 -0.274 OA BRANCH 38 40 ATOM 40 C LIG 1 -9.367 -5.042 -0.358 0.00 0.00 +0.137 C ATOM 41 C LIG 1 -8.310 -5.976 -0.950 0.00 0.00 +0.034 C BRANCH 40 42 ATOM 42 N LIG 1 -10.612 -5.145 -1.145 0.00 0.00 -0.309 NA ATOM 43 H LIG 1 -10.878 -6.126 -1.235 0.00 0.00 +0.122 HD ATOM 44 C LIG 1 -11.718 -4.422 -0.527 0.00 0.00 +0.101 C ENDBRANCH 40 42 ENDBRANCH 38 40 ENDBRANCH 9 36 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 45 ATOM 45 C LIG 1 1.381 0.113 1.464 0.00 0.00 +0.160 C BRANCH 45 46 ATOM 46 C LIG 1 2.701 -0.348 0.848 0.00 0.00 +0.028 C BRANCH 46 47 ATOM 47 C LIG 1 3.782 -0.601 1.912 0.00 0.00 +0.011 C BRANCH 47 48 ATOM 48 C LIG 1 5.142 -0.915 1.291 0.00 0.00 +0.096 C BRANCH 48 59 ATOM 49 C LIG 1 7.621 -1.349 -2.364 0.00 0.00 +0.176 C ATOM 50 C LIG 1 9.043 -1.265 -1.796 0.00 0.00 +0.238 C ATOM 51 O LIG 1 9.619 -2.300 -1.426 0.00 0.00 -0.273 OA ATOM 52 N LIG 1 9.672 -0.044 -1.731 0.00 0.00 -0.287 N ATOM 53 C LIG 1 9.158 1.271 -2.137 0.00 0.00 +0.078 C ATOM 54 C LIG 1 10.396 2.191 -2.113 0.00 0.00 +0.025 C ATOM 55 C LIG 1 11.572 1.240 -2.259 0.00 0.00 +0.032 C ATOM 56 C LIG 1 8.079 1.853 -1.218 0.00 0.00 +0.041 C ATOM 57 C LIG 1 6.676 1.299 -1.437 0.00 0.00 +0.109 C ATOM 58 N LIG 1 6.408 0.108 -0.626 0.00 0.00 -0.299 N ATOM 59 C LIG 1 5.739 0.303 0.585 0.00 0.00 +0.216 C ATOM 60 O LIG 1 5.622 1.424 1.085 0.00 0.00 -0.276 OA ATOM 61 C LIG 1 11.112 -0.003 -1.510 0.00 0.00 +0.142 C ATOM 62 C LIG 1 6.584 -1.213 -1.236 0.00 0.00 +0.139 C BRANCH 61 63 ATOM 63 C LIG 1 11.386 0.037 -0.045 0.00 0.00 +0.129 A ATOM 64 N LIG 1 11.291 -1.097 0.717 0.00 0.00 -0.340 N ATOM 65 H LIG 1 10.993 -1.999 0.371 0.00 0.00 +0.167 HD ATOM 66 C LIG 1 11.628 -0.787 2.005 0.00 0.00 +0.067 A ATOM 67 C LIG 1 11.890 0.581 1.977 0.00 0.00 +0.097 A ATOM 68 C LIG 1 12.250 1.248 3.172 0.00 0.00 +0.010 A ATOM 69 C LIG 1 12.332 0.461 4.347 0.00 0.00 +0.011 A ATOM 70 C LIG 1 12.072 -0.912 4.333 0.00 0.00 +0.003 A ATOM 71 C LIG 1 11.711 -1.571 3.156 0.00 0.00 +0.028 A ATOM 72 N LIG 1 11.735 1.071 0.693 0.00 0.00 -0.230 NA BRANCH 68 73 ATOM 73 C LIG 1 12.509 2.699 3.175 0.00 0.00 -0.016 A ATOM 74 C LIG 1 13.310 3.310 2.198 0.00 0.00 +0.008 A ATOM 75 C LIG 1 13.548 4.686 2.208 0.00 0.00 +0.001 A ATOM 76 C LIG 1 12.999 5.481 3.208 0.00 0.00 +0.000 A ATOM 77 C LIG 1 12.203 4.899 4.189 0.00 0.00 +0.001 A ATOM 78 C LIG 1 11.961 3.524 4.170 0.00 0.00 +0.008 A ENDBRANCH 68 73 ENDBRANCH 61 63 BRANCH 49 80 ATOM 79 C LIG 1 6.497 -2.984 -3.871 0.00 0.00 +0.230 C ATOM 80 N LIG 1 7.530 -2.663 -3.019 0.00 0.00 -0.301 N ATOM 81 H LIG 1 8.215 -3.363 -2.745 0.00 0.00 +0.150 HD ATOM 82 O LIG 1 5.584 -2.192 -4.090 0.00 0.00 -0.274 OA BRANCH 79 83 ATOM 83 C LIG 1 6.565 -4.415 -4.465 0.00 0.00 +0.137 C ATOM 84 C LIG 1 7.850 -4.629 -5.260 0.00 0.00 +0.034 C BRANCH 83 86 ATOM 85 C LIG 1 5.233 -4.107 -6.529 0.00 0.00 +0.101 C ATOM 86 N LIG 1 5.330 -4.743 -5.220 0.00 0.00 -0.309 NA ATOM 87 H LIG 1 4.537 -4.434 -4.655 0.00 0.00 +0.122 HD ENDBRANCH 83 86 ENDBRANCH 79 83 ENDBRANCH 49 80 ENDBRANCH 48 59 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 20