REMARK Name = BDB015294 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.274 1.259 -1.291 0.00 0.00 +0.036 A ATOM 2 C LIG 1 -0.280 1.803 -0.460 0.00 0.00 +0.049 A ATOM 3 C LIG 1 1.064 1.573 -0.787 0.00 0.00 +0.049 A ATOM 4 C LIG 1 1.445 0.832 -1.901 0.00 0.00 +0.001 A ATOM 5 C LIG 1 2.867 0.819 -1.926 0.00 0.00 +0.040 A ATOM 6 C LIG 1 3.333 1.548 -0.847 0.00 0.00 +0.103 A ATOM 7 C LIG 1 0.442 0.296 -2.731 0.00 0.00 +0.012 A ATOM 8 N LIG 1 2.215 1.982 -0.161 0.00 0.00 -0.351 N ATOM 9 H LIG 1 2.259 2.543 0.681 0.00 0.00 +0.166 HD ATOM 10 C LIG 1 -0.908 0.512 -2.411 0.00 0.00 +0.024 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -3.762 1.024 -1.521 0.00 0.00 +0.248 C ATOM 12 N LIG 1 -2.613 1.505 -0.920 0.00 0.00 -0.281 N ATOM 13 H LIG 1 -2.735 2.046 -0.074 0.00 0.00 +0.155 HD ATOM 14 O LIG 1 -3.840 0.296 -2.502 0.00 0.00 -0.270 OA BRANCH 11 22 ATOM 15 C LIG 1 -9.855 -1.126 1.918 0.00 0.00 +0.237 C ATOM 16 N LIG 1 -9.200 -0.057 1.324 0.00 0.00 -0.284 N ATOM 17 C LIG 1 -9.722 1.329 1.246 0.00 0.00 +0.167 C ATOM 18 C LIG 1 -8.584 2.351 1.407 0.00 0.00 +0.067 C ATOM 19 C LIG 1 -7.361 2.020 0.589 0.00 0.00 -0.040 A ATOM 20 C LIG 1 -7.157 0.716 0.112 0.00 0.00 -0.026 A ATOM 21 C LIG 1 -5.993 0.432 -0.617 0.00 0.00 +0.018 A ATOM 22 C LIG 1 -5.021 1.414 -0.825 0.00 0.00 +0.037 A ATOM 23 C LIG 1 -5.223 2.711 -0.344 0.00 0.00 +0.013 A ATOM 24 C LIG 1 -6.391 3.012 0.361 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -8.144 -0.395 0.366 0.00 0.00 +0.144 C ATOM 26 O LIG 1 -9.585 -2.290 1.585 0.00 0.00 -0.274 OA BRANCH 17 27 ATOM 27 C LIG 1 -10.548 1.646 -0.034 0.00 0.00 +0.234 C ATOM 28 N LIG 1 -10.965 0.540 -0.742 0.00 0.00 -0.307 N ATOM 29 H LIG 1 -10.936 -0.349 -0.268 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 -10.876 2.798 -0.322 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -11.752 0.600 -1.971 0.00 0.00 +0.103 C ATOM 32 C LIG 1 -10.863 0.878 -3.174 0.00 0.00 -0.024 A ATOM 33 C LIG 1 -10.422 -0.154 -4.026 0.00 0.00 -0.042 A ATOM 34 C LIG 1 -9.609 0.161 -5.130 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -9.222 1.478 -5.381 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -9.657 2.500 -4.544 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -10.856 -1.592 -3.837 0.00 0.00 +0.035 C ATOM 38 C LIG 1 -11.575 -1.858 -2.521 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -10.466 2.200 -3.448 0.00 0.00 +0.006 A ATOM 40 C LIG 1 -12.523 -0.713 -2.171 0.00 0.00 +0.027 C ENDBRANCH 28 31 ENDBRANCH 17 27 BRANCH 15 41 ATOM 41 C LIG 1 -10.922 -0.882 3.025 0.00 0.00 +0.164 C BRANCH 41 42 ATOM 42 C LIG 1 -10.330 -0.804 4.465 0.00 0.00 -0.011 C ATOM 43 C LIG 1 -9.552 -2.073 4.854 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -11.480 -0.612 5.478 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -9.391 0.405 4.610 0.00 0.00 +0.013 C ENDBRANCH 41 42 BRANCH 41 47 ATOM 46 C LIG 1 -12.893 -1.931 1.968 0.00 0.00 +0.230 C ATOM 47 N LIG 1 -11.864 -2.005 2.889 0.00 0.00 -0.302 N ATOM 48 H LIG 1 -11.445 -2.923 2.990 0.00 0.00 +0.150 HD ATOM 49 O LIG 1 -13.206 -0.876 1.419 0.00 0.00 -0.274 OA BRANCH 46 50 ATOM 50 C LIG 1 -13.595 -3.280 1.682 0.00 0.00 +0.137 C ATOM 51 C LIG 1 -12.660 -4.180 0.877 0.00 0.00 +0.034 C BRANCH 50 53 ATOM 52 C LIG 1 -15.974 -2.770 1.745 0.00 0.00 +0.101 C ATOM 53 N LIG 1 -14.829 -3.067 0.890 0.00 0.00 -0.309 NA ATOM 54 H LIG 1 -14.659 -2.264 0.277 0.00 0.00 +0.122 HD ENDBRANCH 50 53 ENDBRANCH 46 50 ENDBRANCH 41 47 ENDBRANCH 15 41 ENDBRANCH 11 22 ENDBRANCH 1 12 BRANCH 6 55 ATOM 55 C LIG 1 4.659 1.896 -0.397 0.00 0.00 +0.261 C ATOM 56 N LIG 1 5.693 1.430 -1.177 0.00 0.00 -0.306 N ATOM 57 H LIG 1 5.488 0.773 -1.914 0.00 0.00 +0.149 HD ATOM 58 O LIG 1 4.852 2.562 0.618 0.00 0.00 -0.269 OA BRANCH 56 59 ATOM 59 C LIG 1 7.073 1.733 -0.866 0.00 0.00 +0.093 C ATOM 60 C LIG 1 8.027 1.506 -2.034 0.00 0.00 +0.131 C ATOM 61 N LIG 1 9.319 1.405 -1.387 0.00 0.00 -0.287 N ATOM 62 C LIG 1 10.477 1.709 -2.066 0.00 0.00 +0.237 C ATOM 63 O LIG 1 10.452 1.951 -3.278 0.00 0.00 -0.274 OA ATOM 64 C LIG 1 9.185 0.819 -0.052 0.00 0.00 +0.164 C ATOM 65 C LIG 1 7.670 0.860 0.249 0.00 0.00 +0.055 C BRANCH 64 66 ATOM 66 C LIG 1 9.617 -0.662 -0.044 0.00 0.00 +0.234 C ATOM 67 N LIG 1 10.054 -1.109 1.181 0.00 0.00 -0.307 N ATOM 68 H LIG 1 10.211 -0.465 1.942 0.00 0.00 +0.149 HD ATOM 69 O LIG 1 9.472 -1.398 -1.009 0.00 0.00 -0.274 OA BRANCH 67 70 ATOM 70 C LIG 1 10.318 -2.518 1.446 0.00 0.00 +0.103 C ATOM 71 C LIG 1 11.246 -2.649 2.640 0.00 0.00 -0.024 A ATOM 72 C LIG 1 10.780 -3.066 3.902 0.00 0.00 -0.042 A ATOM 73 C LIG 1 11.684 -3.175 4.966 0.00 0.00 +0.004 A ATOM 74 C LIG 1 13.029 -2.848 4.795 0.00 0.00 +0.000 A ATOM 75 C LIG 1 13.489 -2.414 3.556 0.00 0.00 +0.000 A ATOM 76 C LIG 1 9.346 -3.478 4.126 0.00 0.00 +0.035 C ATOM 77 C LIG 1 8.404 -2.986 3.027 0.00 0.00 +0.007 C ATOM 78 C LIG 1 12.603 -2.318 2.485 0.00 0.00 +0.006 A ATOM 79 C LIG 1 8.998 -3.282 1.654 0.00 0.00 +0.027 C ENDBRANCH 67 70 ENDBRANCH 64 66 BRANCH 62 80 ATOM 80 C LIG 1 11.806 1.797 -1.268 0.00 0.00 +0.164 C BRANCH 80 81 ATOM 81 C LIG 1 12.204 3.260 -0.904 0.00 0.00 -0.011 C ATOM 82 C LIG 1 11.116 3.929 -0.040 0.00 0.00 +0.013 C ATOM 83 C LIG 1 13.513 3.246 -0.081 0.00 0.00 +0.013 C ATOM 84 C LIG 1 12.430 4.133 -2.160 0.00 0.00 +0.013 C ENDBRANCH 80 81 BRANCH 80 85 ATOM 85 N LIG 1 12.814 1.133 -2.087 0.00 0.00 -0.302 N ATOM 86 H LIG 1 12.682 1.192 -3.104 0.00 0.00 +0.150 HD ATOM 87 C LIG 1 13.475 0.005 -1.654 0.00 0.00 +0.230 C ATOM 88 O LIG 1 13.499 -0.336 -0.473 0.00 0.00 -0.274 OA BRANCH 87 89 ATOM 89 C LIG 1 14.254 -0.740 -2.752 0.00 0.00 +0.137 C ATOM 90 C LIG 1 15.631 -0.105 -2.905 0.00 0.00 +0.034 C BRANCH 89 91 ATOM 91 N LIG 1 13.537 -0.685 -4.050 0.00 0.00 -0.309 NA ATOM 92 H LIG 1 14.158 -1.048 -4.776 0.00 0.00 +0.122 HD ATOM 93 C LIG 1 12.340 -1.534 -4.024 0.00 0.00 +0.101 C ENDBRANCH 89 91 ENDBRANCH 87 89 ENDBRANCH 80 85 ENDBRANCH 62 80 ENDBRANCH 56 59 ENDBRANCH 6 55 TORSDOF 18