REMARK Name = BDB062326 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.791 -1.458 3.052 0.00 0.00 +0.139 A ATOM 2 C LIG 1 -0.438 -0.452 2.167 0.00 0.00 +0.158 A ATOM 3 N LIG 1 0.830 -0.019 1.977 0.00 0.00 -0.236 NA ATOM 4 C LIG 1 1.813 -0.621 2.665 0.00 0.00 +0.125 A ATOM 5 C LIG 1 1.556 -1.669 3.546 0.00 0.00 +0.047 A ATOM 6 C LIG 1 0.238 -2.090 3.737 0.00 0.00 +0.050 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 3.149 -0.236 2.494 0.00 0.00 -0.266 N ATOM 8 H LIG 1 3.839 -0.766 3.002 0.00 0.00 +0.157 HD ATOM 9 C LIG 1 3.575 0.853 1.761 0.00 0.00 +0.249 C ATOM 10 O LIG 1 2.893 1.726 1.241 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 5.055 0.978 1.661 0.00 0.00 +0.037 A ATOM 12 C LIG 1 5.628 2.249 1.750 0.00 0.00 +0.013 A ATOM 13 C LIG 1 7.014 2.401 1.653 0.00 0.00 +0.006 A ATOM 14 C LIG 1 7.848 1.287 1.460 0.00 0.00 -0.030 A ATOM 15 C LIG 1 7.255 0.020 1.340 0.00 0.00 +0.006 A ATOM 16 C LIG 1 5.869 -0.137 1.444 0.00 0.00 +0.013 A BRANCH 14 17 ATOM 17 C LIG 1 9.341 1.515 1.299 0.00 0.00 +0.143 C BRANCH 17 18 ATOM 18 N LIG 1 10.187 0.379 1.694 0.00 0.00 -0.290 N ATOM 19 C LIG 1 10.639 -0.592 0.794 0.00 0.00 +0.247 C ATOM 20 O LIG 1 11.009 -1.716 1.122 0.00 0.00 -0.270 OA BRANCH 19 21 ATOM 21 C LIG 1 10.671 -0.266 -0.644 0.00 0.00 +0.040 A ATOM 22 C LIG 1 9.866 -0.992 -1.524 0.00 0.00 +0.060 A ATOM 23 C LIG 1 9.893 -0.694 -2.884 0.00 0.00 +0.143 A ATOM 24 O LIG 1 9.075 -1.444 -3.682 0.00 0.00 -0.481 OA ATOM 25 C LIG 1 8.944 -0.985 -5.018 0.00 0.00 +0.325 C ATOM 26 C LIG 1 9.983 -0.041 -5.623 0.00 0.00 +0.255 C ATOM 27 N LIG 1 10.802 0.584 -4.726 0.00 0.00 -0.280 N ATOM 28 H LIG 1 11.467 1.246 -5.103 0.00 0.00 +0.155 HD ATOM 29 O LIG 1 10.061 0.190 -6.827 0.00 0.00 -0.272 OA ATOM 30 C LIG 1 10.749 0.302 -3.363 0.00 0.00 +0.076 A ATOM 31 C LIG 1 11.581 1.004 -2.487 0.00 0.00 +0.028 A ATOM 32 C LIG 1 11.543 0.720 -1.121 0.00 0.00 +0.015 A ENDBRANCH 19 21 BRANCH 18 33 ATOM 33 C LIG 1 10.236 0.067 3.108 0.00 0.00 +0.077 C ATOM 34 C LIG 1 11.560 -0.056 3.818 0.00 0.00 +0.024 C ATOM 35 C LIG 1 10.642 1.079 4.149 0.00 0.00 +0.024 C ENDBRANCH 18 33 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 36 ATOM 36 O LIG 1 -2.048 -1.944 3.251 0.00 0.00 -0.490 OA BRANCH 36 37 ATOM 37 C LIG 1 -3.098 -0.975 3.312 0.00 0.00 +0.230 C BRANCH 37 38 ATOM 38 C LIG 1 -4.352 -1.549 2.659 0.00 0.00 +0.060 C BRANCH 38 39 ATOM 39 C LIG 1 -4.109 -1.930 1.204 0.00 0.00 +0.107 C BRANCH 39 42 ATOM 40 O LIG 1 -4.316 -3.418 -1.193 0.00 0.00 -0.274 OA ATOM 41 C LIG 1 -5.322 -2.925 -0.692 0.00 0.00 +0.230 C ATOM 42 N LIG 1 -5.340 -2.289 0.536 0.00 0.00 -0.314 N ATOM 43 H LIG 1 -6.172 -1.716 0.668 0.00 0.00 +0.149 HD BRANCH 41 44 ATOM 44 C LIG 1 -6.697 -2.986 -1.368 0.00 0.00 +0.197 C BRANCH 44 45 ATOM 45 N LIG 1 -7.602 -1.924 -0.875 0.00 0.00 -0.335 N ATOM 46 H LIG 1 -8.554 -2.288 -0.738 0.00 0.00 +0.147 HD BRANCH 45 47 ATOM 47 C LIG 1 -7.639 -0.703 -1.561 0.00 0.00 +0.040 A ATOM 48 C LIG 1 -8.796 0.069 -1.590 0.00 0.00 +0.070 A ATOM 49 C LIG 1 -10.141 -0.230 -1.096 0.00 0.00 +0.256 C ATOM 50 N LIG 1 -10.918 0.868 -1.352 0.00 0.00 -0.222 N ATOM 51 C LIG 1 -10.221 1.815 -2.049 0.00 0.00 +0.255 C ATOM 52 O LIG 1 -10.615 2.866 -2.517 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 -10.462 -1.285 -0.578 0.00 0.00 -0.269 OA ATOM 54 C LIG 1 -8.852 1.323 -2.178 0.00 0.00 +0.051 A ATOM 55 C LIG 1 -7.751 1.905 -2.769 0.00 0.00 +0.014 A ATOM 56 C LIG 1 -6.561 1.178 -2.738 0.00 0.00 +0.003 A ATOM 57 C LIG 1 -6.506 -0.101 -2.135 0.00 0.00 +0.024 A BRANCH 50 58 ATOM 58 C LIG 1 -12.358 0.874 -1.146 0.00 0.00 +0.171 C ATOM 59 C LIG 1 -13.056 0.520 -2.464 0.00 0.00 +0.240 C ATOM 60 O LIG 1 -12.523 -0.118 -3.369 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 -14.377 0.897 -2.562 0.00 0.00 -0.255 N ATOM 62 H LIG 1 -14.844 0.653 -3.424 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 -15.102 1.661 -1.681 0.00 0.00 +0.219 C ATOM 64 O LIG 1 -16.269 1.960 -1.913 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 -14.412 2.050 -0.393 0.00 0.00 +0.098 C ATOM 66 C LIG 1 -12.910 2.185 -0.593 0.00 0.00 +0.041 C ENDBRANCH 50 58 ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 39 42 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 15