REMARK Name = BDB015306 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.328 0.677 1.943 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.990 0.748 0.718 0.00 0.00 +0.014 A ATOM 3 C LIG 1 1.994 -0.176 0.432 0.00 0.00 +0.014 A ATOM 4 C LIG 1 2.323 -1.168 1.365 0.00 0.00 +0.037 A ATOM 5 C LIG 1 1.680 -1.201 2.608 0.00 0.00 +0.014 A ATOM 6 C LIG 1 0.688 -0.265 2.910 0.00 0.00 +0.014 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -1.967 0.966 1.499 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -1.767 0.150 0.934 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -0.884 1.495 2.170 0.00 0.00 +0.248 C ATOM 10 O LIG 1 -0.814 2.469 2.901 0.00 0.00 -0.270 OA BRANCH 7 18 ATOM 11 C LIG 1 -8.750 0.333 -0.971 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -7.946 0.444 0.157 0.00 0.00 -0.284 N ATOM 13 C LIG 1 -8.353 0.923 1.501 0.00 0.00 +0.167 C ATOM 14 C LIG 1 -7.552 2.189 1.840 0.00 0.00 +0.067 C ATOM 15 C LIG 1 -6.068 1.906 1.748 0.00 0.00 -0.040 A ATOM 16 C LIG 1 -5.598 0.912 0.877 0.00 0.00 -0.025 A ATOM 17 C LIG 1 -4.223 0.639 0.825 0.00 0.00 +0.028 A ATOM 18 C LIG 1 -3.311 1.350 1.600 0.00 0.00 +0.034 A ATOM 19 C LIG 1 -3.783 2.374 2.422 0.00 0.00 +0.023 A ATOM 20 C LIG 1 -5.155 2.646 2.506 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -6.526 0.105 0.008 0.00 0.00 +0.144 C ATOM 22 O LIG 1 -8.308 -0.199 -2.003 0.00 0.00 -0.274 OA BRANCH 13 23 ATOM 23 C LIG 1 -8.178 -0.127 2.636 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -8.279 -1.446 2.241 0.00 0.00 -0.307 N ATOM 25 H LIG 1 -8.266 -1.635 1.248 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -8.066 0.188 3.817 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -7.869 -2.533 3.126 0.00 0.00 +0.103 C ATOM 28 C LIG 1 -8.646 -3.800 2.851 0.00 0.00 -0.024 A ATOM 29 C LIG 1 -8.085 -5.042 3.208 0.00 0.00 -0.042 A ATOM 30 C LIG 1 -8.805 -6.229 2.963 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -10.076 -6.183 2.385 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -10.647 -4.959 2.053 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -6.787 -5.109 3.964 0.00 0.00 +0.035 C ATOM 34 C LIG 1 -5.808 -3.972 3.675 0.00 0.00 +0.007 C ATOM 35 C LIG 1 -9.944 -3.776 2.297 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -6.371 -2.781 2.905 0.00 0.00 +0.027 C ENDBRANCH 24 27 ENDBRANCH 13 23 BRANCH 11 37 ATOM 37 C LIG 1 -10.160 0.974 -0.996 0.00 0.00 +0.164 C BRANCH 37 38 ATOM 38 C LIG 1 -11.310 -0.051 -1.215 0.00 0.00 -0.011 C ATOM 39 C LIG 1 -11.264 -1.125 -0.122 0.00 0.00 +0.013 C ATOM 40 C LIG 1 -11.263 -0.750 -2.582 0.00 0.00 +0.013 C ATOM 41 C LIG 1 -12.673 0.686 -1.098 0.00 0.00 +0.013 C ENDBRANCH 37 38 BRANCH 37 43 ATOM 42 C LIG 1 -9.922 3.295 -1.813 0.00 0.00 +0.230 C ATOM 43 N LIG 1 -10.107 1.960 -2.080 0.00 0.00 -0.302 N ATOM 44 H LIG 1 -9.816 1.617 -2.989 0.00 0.00 +0.150 HD ATOM 45 O LIG 1 -9.875 3.736 -0.660 0.00 0.00 -0.274 OA BRANCH 42 46 ATOM 46 C LIG 1 -9.755 4.176 -3.075 0.00 0.00 +0.137 C ATOM 47 C LIG 1 -8.282 4.165 -3.467 0.00 0.00 +0.034 C BRANCH 46 48 ATOM 48 N LIG 1 -10.181 5.564 -2.799 0.00 0.00 -0.306 NA ATOM 49 H LIG 1 -9.707 5.837 -1.930 0.00 0.00 +0.123 HD BRANCH 48 51 ATOM 50 C LIG 1 -12.504 5.377 -3.721 0.00 0.00 +0.020 C ATOM 51 C LIG 1 -11.610 5.697 -2.531 0.00 0.00 +0.078 C ENDBRANCH 48 51 ENDBRANCH 46 48 ENDBRANCH 42 46 ENDBRANCH 37 43 ENDBRANCH 11 37 ENDBRANCH 7 18 ENDBRANCH 1 9 BRANCH 4 52 ATOM 52 C LIG 1 3.256 -2.259 1.032 0.00 0.00 +0.244 C ATOM 53 N LIG 1 4.309 -1.945 0.210 0.00 0.00 -0.307 N ATOM 54 H LIG 1 4.572 -0.963 0.145 0.00 0.00 +0.149 HD ATOM 55 O LIG 1 3.055 -3.388 1.475 0.00 0.00 -0.270 OA BRANCH 53 56 ATOM 56 C LIG 1 5.316 -2.960 -0.025 0.00 0.00 +0.093 C ATOM 57 C LIG 1 6.306 -3.079 1.141 0.00 0.00 +0.131 C ATOM 58 N LIG 1 7.388 -2.156 0.825 0.00 0.00 -0.287 N ATOM 59 C LIG 1 7.866 -1.295 1.796 0.00 0.00 +0.237 C ATOM 60 O LIG 1 7.244 -1.085 2.847 0.00 0.00 -0.274 OA ATOM 61 C LIG 1 7.361 -1.803 -0.602 0.00 0.00 +0.164 C ATOM 62 C LIG 1 6.216 -2.641 -1.205 0.00 0.00 +0.055 C BRANCH 61 63 ATOM 63 C LIG 1 8.657 -2.125 -1.377 0.00 0.00 +0.234 C ATOM 64 N LIG 1 8.773 -1.449 -2.573 0.00 0.00 -0.307 N ATOM 65 H LIG 1 8.205 -0.620 -2.732 0.00 0.00 +0.149 HD ATOM 66 O LIG 1 9.469 -2.964 -1.002 0.00 0.00 -0.274 OA BRANCH 64 67 ATOM 67 C LIG 1 9.969 -1.595 -3.387 0.00 0.00 +0.103 C ATOM 68 C LIG 1 9.635 -1.386 -4.853 0.00 0.00 -0.024 A ATOM 69 C LIG 1 10.305 -0.417 -5.640 0.00 0.00 -0.042 A ATOM 70 C LIG 1 10.002 -0.312 -7.006 0.00 0.00 +0.004 A ATOM 71 C LIG 1 9.026 -1.126 -7.583 0.00 0.00 +0.000 A ATOM 72 C LIG 1 8.345 -2.060 -6.801 0.00 0.00 +0.000 A ATOM 73 C LIG 1 11.405 0.414 -5.047 0.00 0.00 +0.035 C ATOM 74 C LIG 1 11.201 0.629 -3.547 0.00 0.00 +0.007 C ATOM 75 C LIG 1 8.648 -2.191 -5.447 0.00 0.00 +0.006 A ATOM 76 C LIG 1 11.107 -0.719 -2.842 0.00 0.00 +0.027 C ENDBRANCH 64 67 ENDBRANCH 61 63 BRANCH 59 77 ATOM 77 C LIG 1 9.235 -0.612 1.527 0.00 0.00 +0.164 C BRANCH 77 78 ATOM 78 C LIG 1 10.388 -1.209 2.408 0.00 0.00 -0.011 C ATOM 79 C LIG 1 11.714 -0.519 2.048 0.00 0.00 +0.013 C ATOM 80 C LIG 1 10.554 -2.715 2.127 0.00 0.00 +0.013 C ATOM 81 C LIG 1 10.170 -1.026 3.935 0.00 0.00 +0.013 C ENDBRANCH 77 78 BRANCH 77 82 ATOM 82 N LIG 1 9.072 0.822 1.751 0.00 0.00 -0.302 N ATOM 83 H LIG 1 8.879 1.113 2.704 0.00 0.00 +0.150 HD ATOM 84 C LIG 1 8.739 1.689 0.730 0.00 0.00 +0.231 C ATOM 85 O LIG 1 8.493 1.322 -0.414 0.00 0.00 -0.274 OA BRANCH 84 86 ATOM 86 C LIG 1 8.720 3.183 1.164 0.00 0.00 +0.143 C BRANCH 86 87 ATOM 87 C LIG 1 7.312 3.679 1.575 0.00 0.00 +0.009 C ATOM 88 C LIG 1 6.307 3.716 0.417 0.00 0.00 +0.009 C ATOM 89 C LIG 1 6.725 2.875 2.747 0.00 0.00 +0.009 C ENDBRANCH 86 87 BRANCH 86 90 ATOM 90 N LIG 1 9.256 4.028 0.073 0.00 0.00 -0.309 NA ATOM 91 H LIG 1 8.792 3.754 -0.799 0.00 0.00 +0.122 HD ATOM 92 C LIG 1 10.694 3.850 -0.111 0.00 0.00 +0.101 C ENDBRANCH 86 90 ENDBRANCH 84 86 ENDBRANCH 77 82 ENDBRANCH 59 77 ENDBRANCH 53 56 ENDBRANCH 4 52 TORSDOF 20