REMARK Name = BDB006038 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.741 -5.756 0.113 0.00 0.00 +0.070 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 3.233 -4.088 0.561 0.00 0.00 +0.035 A ATOM 3 C LIG 1 2.376 -4.186 1.663 0.00 0.00 +0.023 A ATOM 4 C LIG 1 1.111 -4.770 1.533 0.00 0.00 +0.006 A ATOM 5 C LIG 1 0.680 -5.257 0.292 0.00 0.00 -0.043 A ATOM 6 C LIG 1 1.559 -5.196 -0.797 0.00 0.00 +0.006 A ATOM 7 C LIG 1 2.822 -4.613 -0.663 0.00 0.00 +0.023 A BRANCH 2 19 ATOM 8 C LIG 1 8.410 -0.920 -0.834 0.00 0.00 +0.176 C ATOM 9 C LIG 1 9.102 -0.541 0.487 0.00 0.00 +0.238 C ATOM 10 O LIG 1 10.101 -1.117 0.918 0.00 0.00 -0.273 OA ATOM 11 N LIG 1 8.529 0.587 1.103 0.00 0.00 -0.285 N ATOM 12 C LIG 1 7.659 0.281 2.235 0.00 0.00 +0.078 C ATOM 13 C LIG 1 8.594 0.271 3.457 0.00 0.00 +0.025 C ATOM 14 C LIG 1 9.825 1.079 3.034 0.00 0.00 +0.034 C ATOM 15 C LIG 1 6.806 -0.988 2.141 0.00 0.00 +0.041 C ATOM 16 C LIG 1 5.976 -1.039 0.858 0.00 0.00 +0.111 C ATOM 17 N LIG 1 6.327 -2.200 0.027 0.00 0.00 -0.283 N ATOM 18 C LIG 1 5.501 -3.321 -0.147 0.00 0.00 +0.307 C ATOM 19 N LIG 1 4.438 -3.377 0.730 0.00 0.00 -0.269 N ATOM 20 H LIG 1 4.622 -3.020 1.653 0.00 0.00 +0.156 HD ATOM 21 O LIG 1 5.735 -4.175 -0.999 0.00 0.00 -0.252 OA ATOM 22 C LIG 1 9.502 1.555 1.621 0.00 0.00 +0.162 C ATOM 23 C LIG 1 7.627 -2.230 -0.685 0.00 0.00 +0.141 C BRANCH 22 24 ATOM 24 C LIG 1 10.703 1.899 0.709 0.00 0.00 +0.234 C ATOM 25 N LIG 1 11.660 2.704 1.306 0.00 0.00 -0.310 N ATOM 26 H LIG 1 11.628 2.872 2.302 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 10.766 1.568 -0.475 0.00 0.00 -0.274 OA BRANCH 25 28 ATOM 28 C LIG 1 12.815 3.159 0.588 0.00 0.00 +0.081 C ATOM 29 C LIG 1 13.615 4.355 1.068 0.00 0.00 +0.041 C ATOM 30 C LIG 1 12.766 4.451 -0.177 0.00 0.00 +0.033 C BRANCH 29 31 ATOM 31 C LIG 1 15.125 4.348 0.952 0.00 0.00 -0.042 A ATOM 32 C LIG 1 15.904 3.333 1.534 0.00 0.00 +0.004 A ATOM 33 C LIG 1 17.298 3.331 1.428 0.00 0.00 +0.000 A ATOM 34 C LIG 1 17.946 4.354 0.738 0.00 0.00 +0.000 A ATOM 35 C LIG 1 17.201 5.377 0.166 0.00 0.00 +0.000 A ATOM 36 C LIG 1 15.807 5.374 0.278 0.00 0.00 +0.004 A ENDBRANCH 29 31 ENDBRANCH 25 28 ENDBRANCH 22 24 BRANCH 8 38 ATOM 37 C LIG 1 9.545 -0.241 -2.921 0.00 0.00 +0.230 C ATOM 38 N LIG 1 9.516 -1.045 -1.790 0.00 0.00 -0.301 N ATOM 39 H LIG 1 10.419 -1.269 -1.379 0.00 0.00 +0.150 HD ATOM 40 O LIG 1 8.542 0.311 -3.366 0.00 0.00 -0.274 OA BRANCH 37 41 ATOM 41 C LIG 1 10.962 -0.113 -3.526 0.00 0.00 +0.137 C ATOM 42 C LIG 1 10.949 0.806 -4.741 0.00 0.00 +0.034 C BRANCH 41 44 ATOM 43 C LIG 1 12.909 -1.552 -3.731 0.00 0.00 +0.101 C ATOM 44 N LIG 1 11.464 -1.455 -3.895 0.00 0.00 -0.309 NA ATOM 45 H LIG 1 11.014 -2.163 -3.312 0.00 0.00 +0.122 HD ENDBRANCH 41 44 ENDBRANCH 37 41 ENDBRANCH 8 38 ENDBRANCH 2 19 ENDBRANCH 1 5 BRANCH 1 46 ATOM 46 C LIG 1 -1.826 -4.694 0.140 0.00 0.00 -0.043 A ATOM 47 C LIG 1 -1.554 -3.334 -0.046 0.00 0.00 +0.006 A ATOM 48 C LIG 1 -2.576 -2.378 -0.013 0.00 0.00 +0.023 A ATOM 49 C LIG 1 -3.901 -2.763 0.180 0.00 0.00 +0.035 A ATOM 50 C LIG 1 -4.195 -4.122 0.318 0.00 0.00 +0.023 A ATOM 51 C LIG 1 -3.166 -5.076 0.310 0.00 0.00 +0.006 A BRANCH 49 52 ATOM 52 N LIG 1 -4.969 -1.839 0.169 0.00 0.00 -0.269 N ATOM 53 H LIG 1 -5.899 -2.238 0.264 0.00 0.00 +0.156 HD ATOM 54 C LIG 1 -4.854 -0.481 0.373 0.00 0.00 +0.307 C ATOM 55 N LIG 1 -5.933 0.279 -0.083 0.00 0.00 -0.283 N ATOM 56 C LIG 1 -7.087 -0.260 -0.807 0.00 0.00 +0.141 C ATOM 57 C LIG 1 -8.305 -0.382 0.114 0.00 0.00 +0.176 C ATOM 58 C LIG 1 -9.023 0.964 0.101 0.00 0.00 +0.238 C ATOM 59 O LIG 1 -9.519 1.442 -0.918 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 -9.167 1.542 1.374 0.00 0.00 -0.285 N ATOM 61 C LIG 1 -8.049 2.371 1.822 0.00 0.00 +0.078 C ATOM 62 C LIG 1 -8.332 3.742 1.192 0.00 0.00 +0.025 C ATOM 63 C LIG 1 -9.856 3.772 0.982 0.00 0.00 +0.034 C ATOM 64 C LIG 1 -6.601 1.868 1.706 0.00 0.00 +0.041 C ATOM 65 C LIG 1 -10.347 2.414 1.495 0.00 0.00 +0.162 C ATOM 66 C LIG 1 -5.998 1.692 0.306 0.00 0.00 +0.111 C ATOM 67 O LIG 1 -3.893 0.058 0.918 0.00 0.00 -0.252 OA BRANCH 57 68 ATOM 68 N LIG 1 -9.247 -1.404 -0.327 0.00 0.00 -0.301 N ATOM 69 H LIG 1 -10.216 -1.121 -0.454 0.00 0.00 +0.150 HD ATOM 70 C LIG 1 -8.954 -2.735 -0.131 0.00 0.00 +0.230 C ATOM 71 O LIG 1 -7.851 -3.103 0.280 0.00 0.00 -0.274 OA BRANCH 70 72 ATOM 72 C LIG 1 -10.116 -3.704 -0.455 0.00 0.00 +0.137 C ATOM 73 C LIG 1 -11.169 -3.629 0.652 0.00 0.00 +0.034 C BRANCH 72 74 ATOM 74 N LIG 1 -9.642 -5.100 -0.545 0.00 0.00 -0.309 NA ATOM 75 H LIG 1 -9.014 -5.264 0.246 0.00 0.00 +0.122 HD ATOM 76 C LIG 1 -8.908 -5.348 -1.781 0.00 0.00 +0.101 C ENDBRANCH 72 74 ENDBRANCH 70 72 ENDBRANCH 57 68 BRANCH 65 77 ATOM 77 C LIG 1 -11.670 1.851 0.913 0.00 0.00 +0.234 C ATOM 78 N LIG 1 -12.643 2.808 0.676 0.00 0.00 -0.310 N ATOM 79 H LIG 1 -12.409 3.788 0.780 0.00 0.00 +0.149 HD ATOM 80 O LIG 1 -11.866 0.646 0.761 0.00 0.00 -0.274 OA BRANCH 78 81 ATOM 81 C LIG 1 -13.911 2.490 0.096 0.00 0.00 +0.081 C ATOM 82 C LIG 1 -14.858 3.602 -0.315 0.00 0.00 +0.041 C ATOM 83 C LIG 1 -15.182 2.712 0.861 0.00 0.00 +0.033 C BRANCH 82 84 ATOM 84 C LIG 1 -15.640 3.486 -1.600 0.00 0.00 -0.042 A ATOM 85 C LIG 1 -17.036 3.629 -1.624 0.00 0.00 +0.004 A ATOM 86 C LIG 1 -17.762 3.553 -2.815 0.00 0.00 +0.000 A ATOM 87 C LIG 1 -17.099 3.332 -4.018 0.00 0.00 +0.000 A ATOM 88 C LIG 1 -15.715 3.189 -4.027 0.00 0.00 +0.000 A ATOM 89 C LIG 1 -14.998 3.272 -2.832 0.00 0.00 +0.004 A ENDBRANCH 82 84 ENDBRANCH 78 81 ENDBRANCH 65 77 ENDBRANCH 49 52 ENDBRANCH 1 46 TORSDOF 16