REMARK Name = BDB015304 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.488 1.705 0.847 0.00 0.00 -0.281 N ATOM 2 H LIG 1 1.546 1.338 1.787 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 0.228 1.947 0.330 0.00 0.00 +0.248 C ATOM 4 O LIG 1 -0.034 2.633 -0.651 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 12 ATOM 5 C LIG 1 8.193 -0.219 0.516 0.00 0.00 +0.237 C ATOM 6 N LIG 1 7.483 0.917 0.173 0.00 0.00 -0.284 N ATOM 7 C LIG 1 7.775 1.850 -0.939 0.00 0.00 +0.167 C ATOM 8 C LIG 1 6.540 1.989 -1.850 0.00 0.00 +0.067 C ATOM 9 C LIG 1 5.227 2.022 -1.100 0.00 0.00 -0.040 A ATOM 10 C LIG 1 5.149 1.661 0.258 0.00 0.00 -0.025 A ATOM 11 C LIG 1 3.892 1.612 0.887 0.00 0.00 +0.028 A ATOM 12 C LIG 1 2.717 1.894 0.179 0.00 0.00 +0.034 A ATOM 13 C LIG 1 2.813 2.269 -1.161 0.00 0.00 +0.023 A ATOM 14 C LIG 1 4.055 2.332 -1.797 0.00 0.00 +0.006 A ATOM 15 C LIG 1 6.399 1.350 1.050 0.00 0.00 +0.144 C ATOM 16 O LIG 1 8.169 -0.661 1.673 0.00 0.00 -0.274 OA BRANCH 7 17 ATOM 17 C LIG 1 8.233 3.257 -0.455 0.00 0.00 +0.234 C ATOM 18 N LIG 1 9.401 3.415 0.227 0.00 0.00 -0.307 N ATOM 19 H LIG 1 9.605 4.386 0.434 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 7.598 4.283 -0.716 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 10.375 2.437 0.691 0.00 0.00 +0.103 C ATOM 22 C LIG 1 11.763 2.920 0.329 0.00 0.00 -0.024 A ATOM 23 C LIG 1 12.604 3.527 1.278 0.00 0.00 -0.042 A ATOM 24 C LIG 1 13.872 3.986 0.884 0.00 0.00 +0.004 A ATOM 25 C LIG 1 14.296 3.855 -0.438 0.00 0.00 +0.000 A ATOM 26 C LIG 1 13.463 3.256 -1.379 0.00 0.00 +0.000 A ATOM 27 C LIG 1 12.213 3.653 2.729 0.00 0.00 +0.035 C ATOM 28 C LIG 1 10.731 3.405 2.996 0.00 0.00 +0.007 C ATOM 29 C LIG 1 12.205 2.792 -1.000 0.00 0.00 +0.006 A ATOM 30 C LIG 1 10.220 2.206 2.204 0.00 0.00 +0.027 C ENDBRANCH 18 21 ENDBRANCH 7 17 BRANCH 5 31 ATOM 31 C LIG 1 8.983 -0.998 -0.574 0.00 0.00 +0.164 C BRANCH 31 32 ATOM 32 C LIG 1 8.177 -2.212 -1.155 0.00 0.00 -0.011 C ATOM 33 C LIG 1 6.825 -1.760 -1.735 0.00 0.00 +0.013 C ATOM 34 C LIG 1 8.964 -2.851 -2.318 0.00 0.00 +0.013 C ATOM 35 C LIG 1 7.912 -3.299 -0.096 0.00 0.00 +0.013 C ENDBRANCH 31 32 BRANCH 31 37 ATOM 36 C LIG 1 11.460 -1.367 -0.511 0.00 0.00 +0.230 C ATOM 37 N LIG 1 10.223 -1.424 0.089 0.00 0.00 -0.302 N ATOM 38 H LIG 1 10.138 -1.717 1.058 0.00 0.00 +0.150 HD ATOM 39 O LIG 1 11.620 -0.949 -1.655 0.00 0.00 -0.274 OA BRANCH 36 40 ATOM 40 C LIG 1 12.627 -1.855 0.378 0.00 0.00 +0.137 C ATOM 41 C LIG 1 13.085 -0.708 1.271 0.00 0.00 +0.034 C BRANCH 40 42 ATOM 42 N LIG 1 13.768 -2.279 -0.460 0.00 0.00 -0.306 NA ATOM 43 H LIG 1 13.692 -1.791 -1.360 0.00 0.00 +0.123 HD BRANCH 42 45 ATOM 44 C LIG 1 12.676 -4.291 -1.493 0.00 0.00 +0.020 C ATOM 45 C LIG 1 13.834 -3.721 -0.688 0.00 0.00 +0.078 C ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 36 40 ENDBRANCH 31 37 ENDBRANCH 5 31 ENDBRANCH 1 12 BRANCH 3 46 ATOM 46 C LIG 1 -0.910 1.286 1.036 0.00 0.00 +0.037 A ATOM 47 C LIG 1 -2.199 1.814 0.848 0.00 0.00 +0.014 A ATOM 48 C LIG 1 -3.320 1.141 1.339 0.00 0.00 +0.014 A ATOM 49 C LIG 1 -3.156 -0.074 2.009 0.00 0.00 +0.037 A ATOM 50 C LIG 1 -1.877 -0.585 2.243 0.00 0.00 +0.014 A ATOM 51 C LIG 1 -0.754 0.088 1.752 0.00 0.00 +0.014 A BRANCH 49 52 ATOM 52 C LIG 1 -4.327 -0.906 2.376 0.00 0.00 +0.244 C ATOM 53 N LIG 1 -5.230 -1.092 1.352 0.00 0.00 -0.307 N ATOM 54 H LIG 1 -5.039 -0.666 0.453 0.00 0.00 +0.149 HD ATOM 55 O LIG 1 -4.407 -1.436 3.476 0.00 0.00 -0.270 OA BRANCH 53 56 ATOM 56 C LIG 1 -6.340 -2.035 1.466 0.00 0.00 +0.093 C ATOM 57 C LIG 1 -7.624 -1.382 1.986 0.00 0.00 +0.131 C ATOM 58 N LIG 1 -8.241 -0.804 0.793 0.00 0.00 -0.287 N ATOM 59 C LIG 1 -9.058 0.299 0.897 0.00 0.00 +0.237 C ATOM 60 O LIG 1 -9.557 0.606 1.985 0.00 0.00 -0.274 OA ATOM 61 C LIG 1 -7.733 -1.446 -0.428 0.00 0.00 +0.164 C ATOM 62 C LIG 1 -6.764 -2.524 0.084 0.00 0.00 +0.055 C BRANCH 61 63 ATOM 63 C LIG 1 -8.816 -2.142 -1.265 0.00 0.00 +0.234 C ATOM 64 N LIG 1 -9.898 -2.600 -0.550 0.00 0.00 -0.307 N ATOM 65 H LIG 1 -9.920 -2.465 0.454 0.00 0.00 +0.149 HD ATOM 66 O LIG 1 -8.646 -2.373 -2.459 0.00 0.00 -0.274 OA BRANCH 64 67 ATOM 67 C LIG 1 -10.940 -3.413 -1.159 0.00 0.00 +0.103 C ATOM 68 C LIG 1 -12.226 -3.347 -0.351 0.00 0.00 -0.024 A ATOM 69 C LIG 1 -13.018 -4.492 -0.139 0.00 0.00 -0.042 A ATOM 70 C LIG 1 -14.209 -4.387 0.597 0.00 0.00 +0.004 A ATOM 71 C LIG 1 -14.633 -3.157 1.092 0.00 0.00 +0.000 A ATOM 72 C LIG 1 -13.869 -2.016 0.867 0.00 0.00 +0.000 A ATOM 73 C LIG 1 -12.607 -5.849 -0.652 0.00 0.00 +0.035 C ATOM 74 C LIG 1 -11.558 -5.780 -1.754 0.00 0.00 +0.007 C ATOM 75 C LIG 1 -12.680 -2.111 0.146 0.00 0.00 +0.006 A ATOM 76 C LIG 1 -10.427 -4.852 -1.336 0.00 0.00 +0.027 C ENDBRANCH 64 67 ENDBRANCH 61 63 BRANCH 59 77 ATOM 77 C LIG 1 -9.346 1.166 -0.360 0.00 0.00 +0.164 C BRANCH 77 78 ATOM 78 C LIG 1 -8.441 2.446 -0.430 0.00 0.00 -0.011 C ATOM 79 C LIG 1 -8.611 3.358 0.805 0.00 0.00 +0.013 C ATOM 80 C LIG 1 -6.953 2.057 -0.531 0.00 0.00 +0.013 C ATOM 81 C LIG 1 -8.777 3.276 -1.689 0.00 0.00 +0.013 C ENDBRANCH 77 78 BRANCH 77 82 ATOM 82 N LIG 1 -10.772 1.494 -0.261 0.00 0.00 -0.302 N ATOM 83 H LIG 1 -11.142 1.631 0.674 0.00 0.00 +0.150 HD ATOM 84 C LIG 1 -11.624 1.496 -1.341 0.00 0.00 +0.230 C ATOM 85 O LIG 1 -11.223 1.319 -2.488 0.00 0.00 -0.274 OA BRANCH 84 86 ATOM 86 C LIG 1 -13.101 1.791 -0.999 0.00 0.00 +0.137 C ATOM 87 C LIG 1 -14.011 1.037 -1.966 0.00 0.00 +0.034 C BRANCH 86 88 ATOM 88 N LIG 1 -13.404 3.232 -1.127 0.00 0.00 -0.309 NA ATOM 89 H LIG 1 -13.091 3.552 -2.047 0.00 0.00 +0.122 HD ATOM 90 C LIG 1 -12.796 4.050 -0.094 0.00 0.00 +0.101 C ENDBRANCH 86 88 ENDBRANCH 84 86 ENDBRANCH 77 82 ENDBRANCH 59 77 ENDBRANCH 53 56 ENDBRANCH 49 52 ENDBRANCH 3 46 TORSDOF 19