REMARK Name = BDB043700 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.378 -1.037 -1.443 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.386 -1.925 -1.760 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.293 -2.028 -2.763 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -2.131 -0.665 -2.352 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.779 -2.296 -0.945 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 1.271 -3.710 -1.333 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 0.291 -4.865 -0.998 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -0.940 -4.888 -1.931 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -1.508 -6.292 -2.111 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -0.488 -7.235 -2.749 0.00 0.00 +0.000 C ATOM 11 C LIG 1 0.956 -6.909 -2.367 0.00 0.00 +0.000 C ATOM 12 C LIG 1 1.033 -6.223 -1.008 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 1.896 -1.214 -1.104 0.00 0.00 +0.147 C BRANCH 13 14 ATOM 14 C LIG 1 3.155 -1.487 -0.274 0.00 0.00 +0.107 C ATOM 15 C LIG 1 4.170 -0.368 -0.396 0.00 0.00 +0.221 C ATOM 16 O LIG 1 4.404 0.262 -1.413 0.00 0.00 -0.275 OA ATOM 17 N LIG 1 4.798 -0.240 0.834 0.00 0.00 -0.301 N ATOM 18 C LIG 1 4.329 -1.214 1.785 0.00 0.00 +0.108 C ATOM 19 C LIG 1 2.958 -1.579 1.242 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 20 C LIG 1 5.992 0.561 1.057 0.00 0.00 +0.109 C BRANCH 20 21 ATOM 21 C LIG 1 7.246 -0.118 0.506 0.00 0.00 +0.034 C BRANCH 21 22 ATOM 22 C LIG 1 8.541 0.578 0.930 0.00 0.00 +0.083 C BRANCH 22 23 ATOM 23 N LIG 1 8.547 1.984 0.547 0.00 0.00 -0.312 NA ATOM 24 H LIG 1 8.375 2.086 -0.456 0.00 0.00 +0.122 HD BRANCH 23 25 ATOM 25 C LIG 1 9.816 2.630 0.876 0.00 0.00 +0.116 C BRANCH 25 26 ATOM 26 C LIG 1 9.795 4.085 0.473 0.00 0.00 -0.034 A ATOM 27 C LIG 1 9.004 5.003 1.179 0.00 0.00 +0.005 A ATOM 28 C LIG 1 8.972 6.348 0.808 0.00 0.00 +0.000 A ATOM 29 C LIG 1 9.730 6.791 -0.275 0.00 0.00 +0.000 A ATOM 30 C LIG 1 10.515 5.887 -0.989 0.00 0.00 +0.000 A ATOM 31 C LIG 1 10.547 4.541 -0.620 0.00 0.00 +0.005 A ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 13 14 BRANCH 13 32 ATOM 32 O LIG 1 1.339 0.053 -0.726 0.00 0.00 -0.389 OA ATOM 33 H LIG 1 1.950 0.748 -1.044 0.00 0.00 +0.210 HD ENDBRANCH 13 32 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 34 ATOM 34 C LIG 1 -1.651 -0.658 0.026 0.00 0.00 +0.165 C BRANCH 34 36 ATOM 35 C LIG 1 -2.499 1.313 1.266 0.00 0.00 +0.234 C ATOM 36 N LIG 1 -2.309 0.644 0.074 0.00 0.00 -0.302 N ATOM 37 H LIG 1 -2.937 0.875 -0.692 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 -1.830 1.070 2.266 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C LIG 1 -3.519 2.463 1.156 0.00 0.00 +0.166 C BRANCH 39 41 ATOM 40 C LIG 1 -5.294 2.985 -0.482 0.00 0.00 +0.401 C ATOM 41 N LIG 1 -4.596 2.076 0.245 0.00 0.00 -0.269 N ATOM 42 H LIG 1 -5.082 1.196 0.409 0.00 0.00 +0.153 HD ATOM 43 O LIG 1 -4.991 4.160 -0.605 0.00 0.00 -0.226 OA BRANCH 40 44 ATOM 44 O LIG 1 -6.369 2.370 -1.022 0.00 0.00 -0.445 OA BRANCH 44 46 ATOM 45 C LIG 1 -8.375 2.062 -2.231 0.00 0.00 +0.055 C ATOM 46 C LIG 1 -7.314 3.102 -1.841 0.00 0.00 +0.107 C ATOM 47 C LIG 1 -6.648 3.625 -3.118 0.00 0.00 +0.055 C ATOM 48 C LIG 1 -7.994 4.222 -1.046 0.00 0.00 +0.055 C ENDBRANCH 44 46 ENDBRANCH 40 44 ENDBRANCH 39 41 BRANCH 39 49 ATOM 49 C LIG 1 -4.032 2.952 2.521 0.00 0.00 +0.067 C BRANCH 49 50 ATOM 50 C LIG 1 -4.888 1.961 3.281 0.00 0.00 -0.045 A ATOM 51 C LIG 1 -4.322 1.137 4.263 0.00 0.00 +0.004 A ATOM 52 C LIG 1 -5.107 0.215 4.958 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -6.466 0.107 4.677 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -7.042 0.923 3.706 0.00 0.00 +0.000 A ATOM 55 C LIG 1 -6.260 1.849 3.016 0.00 0.00 +0.004 A ENDBRANCH 49 50 ENDBRANCH 39 49 ENDBRANCH 35 39 ENDBRANCH 34 36 BRANCH 34 56 ATOM 56 C LIG 1 -2.516 -1.762 0.678 0.00 0.00 +0.086 C BRANCH 56 57 ATOM 57 C LIG 1 -3.975 -1.678 0.331 0.00 0.00 +0.038 A ATOM 58 N LIG 1 -4.464 -1.655 -0.956 0.00 0.00 -0.348 N ATOM 59 H LIG 1 -3.921 -1.663 -1.812 0.00 0.00 +0.166 HD ATOM 60 C LIG 1 -5.816 -1.475 -0.879 0.00 0.00 +0.196 A ATOM 61 N LIG 1 -6.224 -1.411 0.366 0.00 0.00 -0.244 NA ATOM 62 C LIG 1 -5.094 -1.555 1.128 0.00 0.00 +0.133 A ENDBRANCH 56 57 ENDBRANCH 34 56 ENDBRANCH 1 34 TORSDOF 22