REMARK Name = BDB044148 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.467 1.954 2.409 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 0.249 0.913 2.438 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.613 0.429 3.247 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.079 1.781 1.752 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.734 2.375 0.733 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -1.058 0.467 1.930 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -2.096 0.575 3.090 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 -2.316 1.953 3.426 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 -2.587 2.392 2.591 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -3.449 -0.110 2.876 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 -5.103 -0.563 1.187 0.00 0.00 -0.304 N ATOM 12 H LIG 1 -5.444 -1.256 1.853 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 -4.161 0.339 1.619 0.00 0.00 +0.216 C ATOM 14 O LIG 1 -3.921 1.401 1.058 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 -6.001 -0.298 0.065 0.00 0.00 +0.159 C BRANCH 15 16 ATOM 16 C LIG 1 -7.435 -0.557 0.576 0.00 0.00 +0.234 C ATOM 17 N LIG 1 -8.438 -0.107 -0.260 0.00 0.00 -0.302 N ATOM 18 H LIG 1 -8.178 0.046 -1.228 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 -7.659 -1.144 1.636 0.00 0.00 -0.274 OA BRANCH 17 20 ATOM 20 C LIG 1 -9.813 -0.581 -0.070 0.00 0.00 +0.163 C BRANCH 20 21 ATOM 21 C LIG 1 -9.947 -1.883 -0.885 0.00 0.00 +0.231 C ATOM 22 O LIG 1 -9.212 -2.158 -1.833 0.00 0.00 -0.274 OA ATOM 23 N LIG 1 -10.961 -2.723 -0.529 0.00 0.00 -0.328 N ATOM 24 H LIG 1 -11.096 -3.568 -1.069 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -11.663 -2.476 0.157 0.00 0.00 +0.145 HD ENDBRANCH 20 21 BRANCH 20 26 ATOM 26 C LIG 1 -10.813 0.470 -0.567 0.00 0.00 +0.067 C BRANCH 26 27 ATOM 27 C LIG 1 -12.225 0.237 -0.083 0.00 0.00 -0.045 A ATOM 28 C LIG 1 -13.224 -0.183 -0.970 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -14.522 -0.415 -0.512 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -14.832 -0.234 0.836 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -13.847 0.189 1.724 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -12.552 0.429 1.267 0.00 0.00 +0.004 A ENDBRANCH 26 27 ENDBRANCH 20 26 ENDBRANCH 17 20 ENDBRANCH 15 16 BRANCH 15 33 ATOM 33 C LIG 1 -5.695 -1.232 -1.119 0.00 0.00 +0.034 C BRANCH 33 35 ATOM 34 C LIG 1 -4.098 0.311 -2.372 0.00 0.00 +0.007 C ATOM 35 C LIG 1 -4.291 -1.064 -1.734 0.00 0.00 -0.015 C ATOM 36 C LIG 1 -4.047 -2.154 -2.779 0.00 0.00 +0.007 C ENDBRANCH 33 35 ENDBRANCH 15 33 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 37 ATOM 37 C LIG 1 -0.932 -0.969 1.372 0.00 0.00 +0.028 C BRANCH 37 38 ATOM 38 C LIG 1 0.082 -1.148 0.219 0.00 0.00 -0.015 C ATOM 39 C LIG 1 -0.329 -0.400 -1.050 0.00 0.00 +0.007 C ATOM 40 C LIG 1 0.255 -2.637 -0.106 0.00 0.00 +0.007 C ENDBRANCH 37 38 ENDBRANCH 6 37 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 41 ATOM 41 N LIG 1 3.500 2.263 1.429 0.00 0.00 -0.302 N ATOM 42 H LIG 1 3.658 3.256 1.253 0.00 0.00 +0.150 HD ATOM 43 C LIG 1 3.974 1.311 0.558 0.00 0.00 +0.234 C ATOM 44 O LIG 1 3.566 0.148 0.583 0.00 0.00 -0.274 OA BRANCH 43 45 ATOM 45 C LIG 1 5.101 1.791 -0.388 0.00 0.00 +0.163 C BRANCH 45 46 ATOM 46 N LIG 1 5.627 0.643 -1.128 0.00 0.00 -0.302 N ATOM 47 H LIG 1 4.983 0.235 -1.794 0.00 0.00 +0.150 HD ATOM 48 C LIG 1 6.545 -0.216 -0.547 0.00 0.00 +0.234 C ATOM 49 O LIG 1 7.083 0.010 0.535 0.00 0.00 -0.274 OA BRANCH 48 50 ATOM 50 C LIG 1 6.770 -1.504 -1.369 0.00 0.00 +0.162 C ATOM 51 N LIG 1 7.906 -2.296 -0.906 0.00 0.00 -0.289 N ATOM 52 C LIG 1 9.196 -1.854 -1.119 0.00 0.00 +0.233 C ATOM 53 O LIG 1 9.416 -0.798 -1.724 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 7.495 -3.618 -0.471 0.00 0.00 +0.108 C ATOM 55 C LIG 1 6.165 -3.831 -1.175 0.00 0.00 +0.021 C ATOM 56 C LIG 1 5.560 -2.435 -1.217 0.00 0.00 +0.033 C BRANCH 52 57 ATOM 57 C LIG 1 10.359 -2.759 -0.646 0.00 0.00 +0.144 C BRANCH 57 58 ATOM 58 N LIG 1 10.707 -3.659 -1.782 0.00 0.00 -0.320 NA ATOM 59 H LIG 1 10.906 -3.069 -2.589 0.00 0.00 +0.119 HD ATOM 60 H LIG 1 11.582 -4.133 -1.566 0.00 0.00 +0.119 HD ENDBRANCH 57 58 BRANCH 57 61 ATOM 61 C LIG 1 11.569 -1.901 -0.226 0.00 0.00 +0.084 C BRANCH 61 62 ATOM 62 C LIG 1 11.469 -1.357 1.161 0.00 0.00 +0.061 A ATOM 63 N LIG 1 12.567 -1.377 1.993 0.00 0.00 -0.241 NA ATOM 64 C LIG 1 12.178 -0.810 3.112 0.00 0.00 +0.196 A ATOM 65 N LIG 1 10.868 -0.434 3.050 0.00 0.00 -0.351 N ATOM 66 H LIG 1 10.343 0.033 3.775 0.00 0.00 +0.166 HD ATOM 67 C LIG 1 10.401 -0.772 1.809 0.00 0.00 +0.107 A ENDBRANCH 61 62 ENDBRANCH 57 61 ENDBRANCH 52 57 ENDBRANCH 48 50 ENDBRANCH 45 46 BRANCH 45 68 ATOM 68 C LIG 1 4.676 2.931 -1.326 0.00 0.00 +0.067 C BRANCH 68 69 ATOM 69 C LIG 1 3.784 2.520 -2.476 0.00 0.00 -0.045 A ATOM 70 C LIG 1 4.338 2.187 -3.722 0.00 0.00 +0.004 A ATOM 71 C LIG 1 3.517 1.805 -4.785 0.00 0.00 +0.000 A ATOM 72 C LIG 1 2.138 1.740 -4.613 0.00 0.00 +0.000 A ATOM 73 C LIG 1 1.579 2.065 -3.380 0.00 0.00 +0.000 A ATOM 74 C LIG 1 2.397 2.449 -2.316 0.00 0.00 +0.004 A ENDBRANCH 68 69 ENDBRANCH 45 68 ENDBRANCH 43 45 ENDBRANCH 1 41 BRANCH 1 75 ATOM 75 C LIG 1 2.391 3.016 3.519 0.00 0.00 +0.088 C BRANCH 75 76 ATOM 76 C LIG 1 2.163 4.393 2.984 0.00 0.00 +0.061 A ATOM 77 N LIG 1 3.124 5.005 2.204 0.00 0.00 -0.241 NA ATOM 78 C LIG 1 2.603 6.160 1.858 0.00 0.00 +0.196 A ATOM 79 N LIG 1 1.352 6.326 2.383 0.00 0.00 -0.351 N ATOM 80 H LIG 1 0.750 7.126 2.241 0.00 0.00 +0.166 HD ATOM 81 C LIG 1 1.057 5.204 3.104 0.00 0.00 +0.107 A ENDBRANCH 75 76 ENDBRANCH 1 75 TORSDOF 28