REMARK Name = BDB013786 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.247 -0.808 1.448 0.00 0.00 -0.030 A ATOM 2 C LIG 1 1.551 -0.870 2.659 0.00 0.00 +0.006 A ATOM 3 C LIG 1 0.165 -0.711 2.692 0.00 0.00 +0.013 A ATOM 4 C LIG 1 -0.540 -0.505 1.500 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.142 -0.439 0.280 0.00 0.00 +0.013 A ATOM 6 C LIG 1 1.537 -0.556 0.270 0.00 0.00 +0.006 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.015 -0.361 1.576 0.00 0.00 +0.244 C ATOM 8 N LIG 1 -2.585 0.564 0.713 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -1.975 1.221 0.229 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -2.655 -1.026 2.381 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -4.014 0.828 0.730 0.00 0.00 +0.093 C ATOM 12 C LIG 1 -4.426 2.029 -0.141 0.00 0.00 +0.131 C ATOM 13 N LIG 1 -5.654 1.635 -0.814 0.00 0.00 -0.287 N ATOM 14 C LIG 1 -6.375 2.551 -1.551 0.00 0.00 +0.237 C ATOM 15 O LIG 1 -5.981 3.717 -1.685 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -6.118 0.339 -0.320 0.00 0.00 +0.164 C ATOM 17 C LIG 1 -4.822 -0.333 0.131 0.00 0.00 +0.055 C BRANCH 16 18 ATOM 18 C LIG 1 -7.098 0.504 0.864 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -7.745 -0.662 1.218 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -7.698 -1.477 0.626 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -7.244 1.573 1.458 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -8.722 -0.690 2.300 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -9.680 -1.834 2.038 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -9.582 -3.061 2.715 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -10.490 -4.097 2.424 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -11.462 -3.925 1.440 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -11.550 -2.719 0.751 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -8.575 -3.272 3.814 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -7.469 -2.221 3.862 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -10.671 -1.679 1.056 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -8.047 -0.828 3.667 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 16 18 BRANCH 14 32 ATOM 32 C LIG 1 -7.707 2.100 -2.208 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 N LIG 1 -8.688 3.115 -1.808 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -8.380 4.080 -1.895 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -9.658 2.827 -0.853 0.00 0.00 +0.230 C ATOM 36 O LIG 1 -9.923 1.668 -0.533 0.00 0.00 -0.274 OA BRANCH 35 37 ATOM 37 C LIG 1 -10.358 4.100 -0.300 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -9.379 4.984 0.468 0.00 0.00 +0.034 C BRANCH 37 39 ATOM 39 N LIG 1 -11.593 3.791 0.451 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 -12.104 4.657 0.613 0.00 0.00 +0.122 HD ATOM 41 C LIG 1 -11.371 3.151 1.747 0.00 0.00 +0.101 C ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 -7.607 1.941 -3.753 0.00 0.00 -0.011 C ATOM 43 C LIG 1 -6.555 0.872 -4.111 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -8.970 1.464 -4.289 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -7.225 3.251 -4.471 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 14 32 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 46 ATOM 46 C LIG 1 3.759 -0.935 1.443 0.00 0.00 +0.143 C BRANCH 46 47 ATOM 47 N LIG 1 4.305 -1.794 0.388 0.00 0.00 -0.289 N ATOM 48 C LIG 1 5.533 -1.303 -0.100 0.00 0.00 +0.237 C ATOM 49 O LIG 1 6.579 -1.364 0.553 0.00 0.00 -0.274 OA BRANCH 48 50 ATOM 50 C LIG 1 5.370 -0.414 -1.366 0.00 0.00 +0.167 C ATOM 51 N LIG 1 6.680 0.092 -1.824 0.00 0.00 -0.284 N ATOM 52 C LIG 1 7.141 1.243 -1.185 0.00 0.00 +0.237 C ATOM 53 O LIG 1 6.358 1.841 -0.422 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 7.514 -0.845 -2.568 0.00 0.00 +0.144 C ATOM 55 C LIG 1 6.796 -1.984 -3.258 0.00 0.00 -0.027 A ATOM 56 C LIG 1 5.402 -2.114 -3.219 0.00 0.00 -0.040 A ATOM 57 C LIG 1 4.783 -3.191 -3.858 0.00 0.00 +0.004 A ATOM 58 C LIG 1 5.545 -4.157 -4.511 0.00 0.00 +0.000 A ATOM 59 C LIG 1 6.928 -4.042 -4.546 0.00 0.00 +0.000 A ATOM 60 C LIG 1 7.555 -2.960 -3.929 0.00 0.00 +0.005 A ATOM 61 C LIG 1 4.587 -1.083 -2.498 0.00 0.00 +0.067 C BRANCH 52 62 ATOM 62 C LIG 1 8.536 1.903 -1.534 0.00 0.00 +0.164 C BRANCH 62 63 ATOM 63 C LIG 1 9.923 1.264 -1.125 0.00 0.00 -0.011 C ATOM 64 C LIG 1 10.562 0.504 -2.328 0.00 0.00 +0.013 C ATOM 65 C LIG 1 9.811 0.300 0.064 0.00 0.00 +0.013 C ATOM 66 C LIG 1 10.997 2.325 -0.772 0.00 0.00 +0.013 C ENDBRANCH 62 63 BRANCH 62 67 ATOM 67 N LIG 1 8.389 3.327 -1.137 0.00 0.00 -0.302 N ATOM 68 H LIG 1 7.840 3.892 -1.770 0.00 0.00 +0.150 HD ATOM 69 C LIG 1 8.337 3.733 0.188 0.00 0.00 +0.230 C ATOM 70 O LIG 1 8.614 3.005 1.144 0.00 0.00 -0.274 OA BRANCH 69 71 ATOM 71 C LIG 1 7.934 5.210 0.393 0.00 0.00 +0.137 C ATOM 72 C LIG 1 9.122 6.100 0.032 0.00 0.00 +0.034 C BRANCH 71 73 ATOM 73 N LIG 1 7.562 5.449 1.809 0.00 0.00 -0.309 NA ATOM 74 H LIG 1 8.228 4.910 2.370 0.00 0.00 +0.122 HD ATOM 75 C LIG 1 6.230 4.938 2.101 0.00 0.00 +0.101 C ENDBRANCH 71 73 ENDBRANCH 69 71 ENDBRANCH 62 67 ENDBRANCH 52 62 ENDBRANCH 48 50 BRANCH 47 76 ATOM 76 C LIG 1 4.228 -3.268 0.531 0.00 0.00 +0.107 C ATOM 77 C LIG 1 2.883 -3.805 0.018 0.00 0.00 +0.033 C BRANCH 76 79 ATOM 78 C LIG 1 5.907 -4.341 2.145 0.00 0.00 +0.125 A ATOM 79 C LIG 1 4.607 -3.849 1.895 0.00 0.00 +0.014 A ATOM 80 C LIG 1 3.659 -3.916 2.939 0.00 0.00 +0.009 A ATOM 81 C LIG 1 3.983 -4.440 4.184 0.00 0.00 +0.001 A ATOM 82 C LIG 1 5.269 -4.890 4.429 0.00 0.00 +0.004 A ATOM 83 C LIG 1 6.228 -4.852 3.415 0.00 0.00 +0.046 A BRANCH 78 84 ATOM 84 O LIG 1 6.786 -4.321 1.095 0.00 0.00 -0.492 OA BRANCH 84 86 ATOM 85 C LIG 1 8.953 -3.973 0.179 0.00 0.00 +0.048 C ATOM 86 C LIG 1 8.174 -4.385 1.413 0.00 0.00 +0.225 C ENDBRANCH 84 86 ENDBRANCH 78 84 ENDBRANCH 76 79 ENDBRANCH 47 76 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 21