REMARK Name = BDB006032 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.148 -0.144 0.192 0.00 0.00 +0.035 A ATOM 2 C LIG 1 -0.617 -1.345 -0.287 0.00 0.00 +0.025 A ATOM 3 C LIG 1 0.729 -1.667 -0.077 0.00 0.00 +0.025 A ATOM 4 C LIG 1 1.560 -0.811 0.644 0.00 0.00 +0.035 A ATOM 5 C LIG 1 1.016 0.368 1.166 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -0.328 0.700 0.939 0.00 0.00 +0.025 A ENDROOT BRANCH 1 18 ATOM 7 C LIG 1 -6.727 0.356 0.090 0.00 0.00 +0.176 C ATOM 8 C LIG 1 -7.640 1.034 -0.943 0.00 0.00 +0.238 C ATOM 9 O LIG 1 -7.952 0.437 -1.975 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 -8.225 2.245 -0.551 0.00 0.00 -0.285 N ATOM 11 C LIG 1 -7.371 3.432 -0.359 0.00 0.00 +0.078 C ATOM 12 C LIG 1 -7.572 4.283 -1.643 0.00 0.00 +0.025 C ATOM 13 C LIG 1 -8.700 3.600 -2.422 0.00 0.00 +0.034 C ATOM 14 C LIG 1 -5.897 3.295 0.039 0.00 0.00 +0.041 C ATOM 15 C LIG 1 -5.016 2.599 -0.998 0.00 0.00 +0.111 C ATOM 16 N LIG 1 -4.449 1.349 -0.497 0.00 0.00 -0.283 N ATOM 17 C LIG 1 -3.105 1.371 -0.110 0.00 0.00 +0.307 C ATOM 18 N LIG 1 -2.494 0.137 -0.122 0.00 0.00 -0.269 N ATOM 19 H LIG 1 -2.949 -0.557 -0.697 0.00 0.00 +0.156 HD ATOM 20 O LIG 1 -2.536 2.431 0.141 0.00 0.00 -0.252 OA ATOM 21 C LIG 1 -9.355 2.726 -1.367 0.00 0.00 +0.162 C ATOM 22 C LIG 1 -5.310 0.153 -0.484 0.00 0.00 +0.141 C BRANCH 7 24 ATOM 23 C LIG 1 -7.116 -1.645 1.509 0.00 0.00 +0.230 C ATOM 24 N LIG 1 -7.371 -0.943 0.353 0.00 0.00 -0.301 N ATOM 25 H LIG 1 -7.806 -1.403 -0.439 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 -6.366 -1.199 2.378 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 -7.767 -3.051 1.605 0.00 0.00 +0.137 C ATOM 28 C LIG 1 -9.215 -3.090 1.122 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 -8.482 -2.974 3.969 0.00 0.00 +0.101 C ATOM 30 N LIG 1 -7.615 -3.603 2.975 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 -6.645 -3.426 3.257 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 7 24 BRANCH 21 32 ATOM 32 C LIG 1 -10.441 1.759 -1.877 0.00 0.00 +0.234 C ATOM 33 N LIG 1 -10.863 0.842 -0.931 0.00 0.00 -0.310 N ATOM 34 H LIG 1 -10.270 0.705 -0.124 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 -10.996 1.903 -2.965 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 -11.856 -0.162 -1.260 0.00 0.00 +0.080 C ATOM 37 C LIG 1 -12.489 -0.821 -0.020 0.00 0.00 +0.039 C ATOM 38 C LIG 1 -13.102 -2.093 -0.608 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -12.125 -2.548 -1.690 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -11.243 -1.344 -2.016 0.00 0.00 +0.023 C BRANCH 37 41 ATOM 41 C LIG 1 -13.494 -0.008 0.765 0.00 0.00 -0.043 A ATOM 42 C LIG 1 -14.412 0.857 0.153 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -15.338 1.574 0.915 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -15.370 1.430 2.298 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -14.476 0.561 2.921 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -13.548 -0.155 2.161 0.00 0.00 +0.004 A ENDBRANCH 37 41 ENDBRANCH 33 36 ENDBRANCH 21 32 ENDBRANCH 1 18 BRANCH 4 47 ATOM 47 N LIG 1 2.942 -1.026 0.821 0.00 0.00 -0.269 N ATOM 48 H LIG 1 3.418 -0.368 1.413 0.00 0.00 +0.156 HD ATOM 49 C LIG 1 3.663 -2.140 0.449 0.00 0.00 +0.307 C ATOM 50 N LIG 1 5.056 -1.923 0.354 0.00 0.00 -0.283 N ATOM 51 C LIG 1 5.607 -0.560 0.198 0.00 0.00 +0.141 C ATOM 52 C LIG 1 7.124 -0.404 -0.014 0.00 0.00 +0.176 C ATOM 53 C LIG 1 7.502 -0.574 -1.499 0.00 0.00 +0.238 C ATOM 54 O LIG 1 7.350 0.337 -2.311 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 8.136 -1.794 -1.797 0.00 0.00 -0.285 N ATOM 56 C LIG 1 7.256 -2.859 -2.295 0.00 0.00 +0.078 C ATOM 57 C LIG 1 7.221 -2.665 -3.825 0.00 0.00 +0.025 C ATOM 58 C LIG 1 8.467 -1.843 -4.162 0.00 0.00 +0.034 C ATOM 59 C LIG 1 5.845 -2.981 -1.723 0.00 0.00 +0.041 C ATOM 60 C LIG 1 9.184 -1.707 -2.828 0.00 0.00 +0.162 C ATOM 61 C LIG 1 5.819 -3.043 -0.198 0.00 0.00 +0.111 C ATOM 62 O LIG 1 3.166 -3.230 0.174 0.00 0.00 -0.252 OA BRANCH 52 63 ATOM 63 N LIG 1 7.558 0.959 0.329 0.00 0.00 -0.301 N ATOM 64 H LIG 1 7.593 1.628 -0.436 0.00 0.00 +0.150 HD ATOM 65 C LIG 1 7.678 1.375 1.633 0.00 0.00 +0.230 C ATOM 66 O LIG 1 7.467 0.604 2.568 0.00 0.00 -0.274 OA BRANCH 65 67 ATOM 67 C LIG 1 7.991 2.881 1.837 0.00 0.00 +0.137 C ATOM 68 C LIG 1 9.087 3.413 0.917 0.00 0.00 +0.034 C BRANCH 67 69 ATOM 69 N LIG 1 8.259 3.176 3.269 0.00 0.00 -0.309 NA ATOM 70 H LIG 1 7.524 2.713 3.815 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 9.544 2.682 3.758 0.00 0.00 +0.101 C ENDBRANCH 67 69 ENDBRANCH 65 67 ENDBRANCH 52 63 BRANCH 60 72 ATOM 72 C LIG 1 10.225 -0.576 -2.732 0.00 0.00 +0.234 C ATOM 73 N LIG 1 10.636 -0.322 -1.432 0.00 0.00 -0.310 N ATOM 74 H LIG 1 10.415 -1.055 -0.768 0.00 0.00 +0.149 HD ATOM 75 O LIG 1 10.759 -0.074 -3.715 0.00 0.00 -0.274 OA BRANCH 73 76 ATOM 76 C LIG 1 11.849 0.438 -1.179 0.00 0.00 +0.080 C ATOM 77 C LIG 1 12.205 0.493 0.317 0.00 0.00 +0.039 C ATOM 78 C LIG 1 13.228 1.629 0.372 0.00 0.00 +0.010 C ATOM 79 C LIG 1 12.722 2.653 -0.640 0.00 0.00 +0.002 C ATOM 80 C LIG 1 11.739 1.917 -1.554 0.00 0.00 +0.023 C BRANCH 77 81 ATOM 81 C LIG 1 12.677 -0.828 0.884 0.00 0.00 -0.043 A ATOM 82 C LIG 1 13.796 -1.500 0.372 0.00 0.00 +0.004 A ATOM 83 C LIG 1 14.189 -2.736 0.889 0.00 0.00 +0.000 A ATOM 84 C LIG 1 13.465 -3.320 1.927 0.00 0.00 +0.000 A ATOM 85 C LIG 1 12.351 -2.666 2.448 0.00 0.00 +0.000 A ATOM 86 C LIG 1 11.959 -1.429 1.931 0.00 0.00 +0.004 A ENDBRANCH 77 81 ENDBRANCH 73 76 ENDBRANCH 60 72 ENDBRANCH 4 47 TORSDOF 14