REMARK Name = BDB064794 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.427 0.869 2.034 0.00 0.00 +0.236 C ATOM 2 N LIG 1 -0.599 1.974 1.228 0.00 0.00 -0.305 N ATOM 3 H LIG 1 0.217 2.451 0.855 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.383 0.349 2.612 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.020 0.357 2.204 0.00 0.00 +0.187 C BRANCH 5 7 ATOM 6 C LIG 1 2.554 -0.518 0.440 0.00 0.00 +0.234 C ATOM 7 N LIG 1 1.750 0.488 0.940 0.00 0.00 -0.300 N ATOM 8 H LIG 1 1.954 1.422 0.577 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 2.848 -1.517 1.095 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 3.110 -0.198 -0.966 0.00 0.00 +0.159 C BRANCH 10 12 ATOM 11 C LIG 1 4.582 1.717 -0.418 0.00 0.00 +0.234 C ATOM 12 N LIG 1 4.418 0.424 -0.861 0.00 0.00 -0.302 N ATOM 13 H LIG 1 5.257 -0.099 -1.117 0.00 0.00 +0.150 HD ATOM 14 O LIG 1 3.623 2.396 -0.040 0.00 0.00 -0.274 OA BRANCH 11 17 ATOM 15 C LIG 1 7.588 0.538 0.216 0.00 0.00 +0.237 C ATOM 16 N LIG 1 7.040 1.272 -0.813 0.00 0.00 -0.288 N ATOM 17 C LIG 1 6.013 2.294 -0.556 0.00 0.00 +0.162 C ATOM 18 C LIG 1 6.083 3.208 -1.780 0.00 0.00 +0.033 C ATOM 19 C LIG 1 6.580 2.281 -2.888 0.00 0.00 +0.021 C ATOM 20 C LIG 1 7.580 1.396 -2.159 0.00 0.00 +0.109 C ATOM 21 O LIG 1 7.216 0.729 1.379 0.00 0.00 -0.274 OA BRANCH 15 22 ATOM 22 C LIG 1 8.723 -0.468 -0.102 0.00 0.00 +0.159 C BRANCH 22 24 ATOM 23 C LIG 1 10.855 0.460 -0.975 0.00 0.00 +0.234 C ATOM 24 N LIG 1 10.015 0.188 0.081 0.00 0.00 -0.302 N ATOM 25 H LIG 1 10.246 0.486 1.016 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 10.498 0.324 -2.149 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 12.330 0.797 -0.632 0.00 0.00 +0.159 C BRANCH 27 30 ATOM 28 C LIG 1 14.733 1.632 -3.437 0.00 0.00 +0.109 C ATOM 29 C LIG 1 14.286 1.334 -2.030 0.00 0.00 +0.211 C ATOM 30 N LIG 1 12.916 1.356 -1.856 0.00 0.00 -0.304 N ATOM 31 H LIG 1 12.382 1.133 -2.691 0.00 0.00 +0.149 HD ATOM 32 O LIG 1 15.080 1.126 -1.117 0.00 0.00 -0.276 OA ENDBRANCH 27 30 BRANCH 27 33 ATOM 33 C LIG 1 12.536 1.699 0.592 0.00 0.00 +0.033 C BRANCH 33 34 ATOM 34 C LIG 1 12.829 0.936 1.903 0.00 0.00 +0.023 C BRANCH 34 35 ATOM 35 C LIG 1 14.270 0.422 2.052 0.00 0.00 +0.115 C BRANCH 35 36 ATOM 36 N LIG 1 14.411 -0.938 1.565 0.00 0.00 -0.356 N ATOM 37 H LIG 1 13.839 -1.156 0.756 0.00 0.00 +0.162 HD BRANCH 36 38 ATOM 38 C LIG 1 15.620 -1.533 1.472 0.00 0.00 +0.188 C ATOM 39 N LIG 1 16.486 -1.664 2.404 0.00 0.00 -0.269 NA ATOM 40 H LIG 1 16.091 -1.248 3.251 0.00 0.00 +0.190 HD BRANCH 38 41 ATOM 41 N LIG 1 15.845 -2.053 0.243 0.00 0.00 -0.370 N ATOM 42 H LIG 1 16.796 -2.421 0.237 0.00 0.00 +0.159 HD ATOM 43 H LIG 1 15.792 -1.308 -0.455 0.00 0.00 +0.159 HD ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 27 33 ENDBRANCH 23 27 ENDBRANCH 22 24 BRANCH 22 44 ATOM 44 C LIG 1 8.613 -1.673 0.855 0.00 0.00 +0.033 C BRANCH 44 45 ATOM 45 C LIG 1 9.772 -2.677 0.841 0.00 0.00 +0.023 C BRANCH 45 46 ATOM 46 C LIG 1 10.069 -3.322 -0.515 0.00 0.00 +0.115 C BRANCH 46 47 ATOM 47 N LIG 1 11.129 -2.633 -1.220 0.00 0.00 -0.356 N ATOM 48 H LIG 1 10.882 -2.287 -2.145 0.00 0.00 +0.162 HD BRANCH 47 49 ATOM 49 C LIG 1 12.459 -2.758 -1.064 0.00 0.00 +0.188 C ATOM 50 N LIG 1 13.258 -2.385 -2.004 0.00 0.00 -0.269 NA ATOM 51 H LIG 1 14.214 -2.529 -1.671 0.00 0.00 +0.190 HD BRANCH 49 52 ATOM 52 N LIG 1 12.921 -3.175 0.125 0.00 0.00 -0.370 N ATOM 53 H LIG 1 13.917 -3.363 0.226 0.00 0.00 +0.159 HD ATOM 54 H LIG 1 12.343 -3.780 0.691 0.00 0.00 +0.159 HD ENDBRANCH 49 52 ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 22 44 ENDBRANCH 15 22 ENDBRANCH 11 17 ENDBRANCH 10 12 BRANCH 10 55 ATOM 55 C LIG 1 3.082 -1.402 -1.926 0.00 0.00 +0.043 C BRANCH 55 56 ATOM 56 C LIG 1 3.731 -2.711 -1.479 0.00 0.00 +0.123 C BRANCH 56 57 ATOM 57 C LIG 1 5.218 -2.625 -1.250 0.00 0.00 +0.305 C ATOM 58 O LIG 1 5.931 -1.707 -1.625 0.00 0.00 -0.251 OA BRANCH 57 59 ATOM 59 O LIG 1 5.716 -3.707 -0.609 0.00 0.00 -0.481 OA ATOM 60 H LIG 1 5.029 -4.340 -0.318 0.00 0.00 +0.295 HD ENDBRANCH 57 59 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 10 55 ENDBRANCH 6 10 ENDBRANCH 5 7 BRANCH 5 61 ATOM 61 C LIG 1 1.772 0.984 3.399 0.00 0.00 +0.141 C ATOM 62 C LIG 1 1.808 2.506 3.392 0.00 0.00 +0.040 C BRANCH 61 63 ATOM 63 O LIG 1 1.209 0.573 4.649 0.00 0.00 -0.390 OA ATOM 64 H LIG 1 1.152 -0.398 4.650 0.00 0.00 +0.210 HD ENDBRANCH 61 63 ENDBRANCH 5 61 ENDBRANCH 1 5 BRANCH 2 65 ATOM 65 C LIG 1 -1.889 2.620 1.056 0.00 0.00 +0.200 C BRANCH 65 66 ATOM 66 C LIG 1 -2.804 1.908 0.052 0.00 0.00 +0.231 C ATOM 67 N LIG 1 -2.987 0.561 0.288 0.00 0.00 -0.303 N ATOM 68 H LIG 1 -2.723 0.230 1.219 0.00 0.00 +0.149 HD ATOM 69 O LIG 1 -3.413 2.514 -0.830 0.00 0.00 -0.274 OA BRANCH 67 70 ATOM 70 C LIG 1 -3.966 -0.233 -0.452 0.00 0.00 +0.159 C BRANCH 70 71 ATOM 71 C LIG 1 -5.370 0.072 0.117 0.00 0.00 +0.234 C ATOM 72 N LIG 1 -5.894 1.259 -0.355 0.00 0.00 -0.302 N ATOM 73 H LIG 1 -5.313 1.819 -0.982 0.00 0.00 +0.150 HD ATOM 74 O LIG 1 -5.934 -0.630 0.953 0.00 0.00 -0.274 OA BRANCH 72 75 ATOM 75 C LIG 1 -7.214 1.755 0.029 0.00 0.00 +0.163 C BRANCH 75 76 ATOM 76 C LIG 1 -8.308 1.000 -0.789 0.00 0.00 +0.234 C ATOM 77 N LIG 1 -9.602 1.413 -0.551 0.00 0.00 -0.302 N ATOM 78 H LIG 1 -9.720 1.966 0.296 0.00 0.00 +0.150 HD ATOM 79 O LIG 1 -8.046 0.066 -1.546 0.00 0.00 -0.274 OA BRANCH 77 80 ATOM 80 C LIG 1 -10.849 0.795 -1.023 0.00 0.00 +0.159 C BRANCH 80 81 ATOM 81 C LIG 1 -11.438 -0.134 0.063 0.00 0.00 +0.234 C ATOM 82 N LIG 1 -10.523 -0.900 0.758 0.00 0.00 -0.302 N ATOM 83 H LIG 1 -9.552 -0.653 0.574 0.00 0.00 +0.150 HD ATOM 84 O LIG 1 -12.652 -0.260 0.218 0.00 0.00 -0.274 OA BRANCH 82 85 ATOM 85 C LIG 1 -10.794 -1.212 2.160 0.00 0.00 +0.159 C BRANCH 85 86 ATOM 86 C LIG 1 -10.005 -0.176 2.993 0.00 0.00 +0.231 C ATOM 87 O LIG 1 -9.288 0.687 2.487 0.00 0.00 -0.274 OA ATOM 88 N LIG 1 -10.146 -0.235 4.346 0.00 0.00 -0.328 N ATOM 89 H LIG 1 -10.848 -0.799 4.805 0.00 0.00 +0.145 HD ATOM 90 H LIG 1 -9.663 0.462 4.892 0.00 0.00 +0.145 HD ENDBRANCH 85 86 BRANCH 85 91 ATOM 91 C LIG 1 -10.402 -2.656 2.500 0.00 0.00 +0.033 C BRANCH 91 92 ATOM 92 C LIG 1 -11.606 -3.606 2.438 0.00 0.00 +0.023 C BRANCH 92 93 ATOM 93 C LIG 1 -12.078 -3.934 1.020 0.00 0.00 +0.115 C BRANCH 93 94 ATOM 94 N LIG 1 -13.387 -4.574 1.066 0.00 0.00 -0.356 N ATOM 95 H LIG 1 -14.121 -3.910 1.291 0.00 0.00 +0.162 HD BRANCH 94 96 ATOM 96 C LIG 1 -13.618 -5.792 1.598 0.00 0.00 +0.188 C ATOM 97 N LIG 1 -12.797 -6.766 1.742 0.00 0.00 -0.269 NA ATOM 98 H LIG 1 -11.889 -6.500 1.360 0.00 0.00 +0.190 HD BRANCH 96 99 ATOM 99 N LIG 1 -14.897 -5.935 2.007 0.00 0.00 -0.370 N ATOM 100 H LIG 1 -15.026 -6.899 2.299 0.00 0.00 +0.159 HD ATOM 101 H LIG 1 -15.557 -5.713 1.274 0.00 0.00 +0.159 HD ENDBRANCH 96 99 ENDBRANCH 94 96 ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 85 91 ENDBRANCH 82 85 ENDBRANCH 80 81 BRANCH 80 102 ATOM 102 C LIG 1 -10.837 0.076 -2.375 0.00 0.00 +0.033 C BRANCH 102 103 ATOM 103 C LIG 1 -10.455 0.940 -3.583 0.00 0.00 +0.023 C BRANCH 103 104 ATOM 104 C LIG 1 -11.286 2.202 -3.810 0.00 0.00 +0.115 C BRANCH 104 105 ATOM 105 N LIG 1 -12.702 1.884 -3.946 0.00 0.00 -0.356 N ATOM 106 H LIG 1 -13.110 1.524 -3.087 0.00 0.00 +0.162 HD BRANCH 105 107 ATOM 107 C LIG 1 -13.540 2.736 -4.581 0.00 0.00 +0.188 C ATOM 108 N LIG 1 -13.180 3.740 -5.293 0.00 0.00 -0.269 NA ATOM 109 H LIG 1 -14.001 4.223 -5.655 0.00 0.00 +0.190 HD BRANCH 107 110 ATOM 110 N LIG 1 -14.832 2.400 -4.385 0.00 0.00 -0.370 N ATOM 111 H LIG 1 -15.479 2.859 -5.010 0.00 0.00 +0.159 HD ATOM 112 H LIG 1 -14.971 1.395 -4.418 0.00 0.00 +0.159 HD ENDBRANCH 107 110 ENDBRANCH 105 107 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 80 102 ENDBRANCH 77 80 ENDBRANCH 75 76 BRANCH 75 113 ATOM 113 C LIG 1 -7.256 3.281 -0.180 0.00 0.00 +0.067 C BRANCH 113 114 ATOM 114 C LIG 1 -8.369 4.012 0.534 0.00 0.00 -0.045 A ATOM 115 C LIG 1 -9.262 4.820 -0.191 0.00 0.00 +0.004 A ATOM 116 C LIG 1 -10.306 5.479 0.458 0.00 0.00 +0.000 A ATOM 117 C LIG 1 -10.470 5.345 1.837 0.00 0.00 +0.000 A ATOM 118 C LIG 1 -9.587 4.555 2.565 0.00 0.00 +0.000 A ATOM 119 C LIG 1 -8.537 3.900 1.921 0.00 0.00 +0.004 A ENDBRANCH 113 114 ENDBRANCH 75 113 ENDBRANCH 72 75 ENDBRANCH 70 71 BRANCH 70 120 ATOM 120 C LIG 1 -3.635 -1.726 -0.355 0.00 0.00 +0.043 C BRANCH 120 121 ATOM 121 C LIG 1 -2.410 -2.076 -1.196 0.00 0.00 +0.123 C BRANCH 121 122 ATOM 122 C LIG 1 -2.021 -3.518 -1.016 0.00 0.00 +0.305 C ATOM 123 O LIG 1 -1.821 -4.094 0.040 0.00 0.00 -0.251 OA BRANCH 122 124 ATOM 124 O LIG 1 -1.826 -4.158 -2.186 0.00 0.00 -0.481 OA ATOM 125 H LIG 1 -1.559 -5.056 -1.902 0.00 0.00 +0.295 HD ENDBRANCH 122 124 ENDBRANCH 121 122 ENDBRANCH 120 121 ENDBRANCH 70 120 ENDBRANCH 67 70 ENDBRANCH 65 66 ENDBRANCH 2 65 TORSDOF 55