REMARK Name = BDB006034 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.478 0.281 0.859 0.00 0.00 +0.035 A ATOM 2 C LIG 1 -0.980 0.405 2.156 0.00 0.00 +0.025 A ATOM 3 C LIG 1 0.398 0.332 2.397 0.00 0.00 +0.025 A ATOM 4 C LIG 1 1.290 0.107 1.345 0.00 0.00 +0.035 A ATOM 5 C LIG 1 0.795 0.012 0.044 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -0.578 0.108 -0.198 0.00 0.00 +0.025 A ENDROOT BRANCH 1 18 ATOM 7 C LIG 1 -6.796 0.887 -1.151 0.00 0.00 +0.176 C ATOM 8 C LIG 1 -7.814 -0.261 -1.388 0.00 0.00 +0.238 C ATOM 9 O LIG 1 -8.893 0.048 -1.923 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 -7.609 -1.576 -1.040 0.00 0.00 -0.285 N ATOM 11 C LIG 1 -6.535 -2.208 -0.259 0.00 0.00 +0.078 C ATOM 12 C LIG 1 -6.784 -3.720 -0.406 0.00 0.00 +0.025 C ATOM 13 C LIG 1 -7.478 -3.826 -1.753 0.00 0.00 +0.034 C ATOM 14 C LIG 1 -6.502 -1.825 1.223 0.00 0.00 +0.041 C ATOM 15 C LIG 1 -6.306 -0.340 1.506 0.00 0.00 +0.111 C ATOM 16 N LIG 1 -5.179 0.221 0.768 0.00 0.00 -0.283 N ATOM 17 C LIG 1 -3.916 0.121 1.377 0.00 0.00 +0.307 C ATOM 18 N LIG 1 -2.849 0.327 0.529 0.00 0.00 -0.269 N ATOM 19 H LIG 1 -3.041 0.282 -0.457 0.00 0.00 +0.156 HD ATOM 20 O LIG 1 -3.803 -0.176 2.565 0.00 0.00 -0.252 OA ATOM 21 C LIG 1 -8.400 -2.603 -1.752 0.00 0.00 +0.162 C ATOM 22 C LIG 1 -5.374 0.600 -0.644 0.00 0.00 +0.141 C BRANCH 7 24 ATOM 23 C LIG 1 -7.011 3.269 -0.500 0.00 0.00 +0.230 C ATOM 24 N LIG 1 -7.486 1.977 -0.443 0.00 0.00 -0.301 N ATOM 25 H LIG 1 -8.498 1.887 -0.415 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 -5.973 3.558 -1.099 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 -7.891 4.364 0.149 0.00 0.00 +0.137 C ATOM 28 C LIG 1 -8.881 3.886 1.208 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 -9.467 4.539 -1.748 0.00 0.00 +0.101 C ATOM 30 N LIG 1 -8.504 5.218 -0.894 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 -7.742 5.571 -1.479 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 7 24 BRANCH 21 32 ATOM 32 C LIG 1 -9.754 -2.988 -1.122 0.00 0.00 +0.234 C ATOM 33 N LIG 1 -9.953 -2.544 0.169 0.00 0.00 -0.310 N ATOM 34 H LIG 1 -9.513 -1.660 0.397 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 -10.531 -3.753 -1.695 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 -11.118 -2.954 0.925 0.00 0.00 +0.080 C ATOM 37 C LIG 1 -12.442 -2.218 0.633 0.00 0.00 +0.039 C ATOM 38 C LIG 1 -13.313 -2.693 1.811 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -12.359 -2.922 2.991 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -10.943 -2.797 2.433 0.00 0.00 +0.023 C BRANCH 37 41 ATOM 41 C LIG 1 -12.328 -0.707 0.481 0.00 0.00 -0.043 A ATOM 42 C LIG 1 -12.087 -0.184 -0.800 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -12.031 1.196 -1.020 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -12.217 2.076 0.041 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -12.422 1.579 1.325 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -12.475 0.199 1.544 0.00 0.00 +0.004 A ENDBRANCH 37 41 ENDBRANCH 33 36 ENDBRANCH 21 32 ENDBRANCH 1 18 BRANCH 4 47 ATOM 47 N LIG 1 2.667 0.024 1.645 0.00 0.00 -0.269 N ATOM 48 H LIG 1 2.913 0.125 2.619 0.00 0.00 +0.156 HD ATOM 49 C LIG 1 3.610 -0.616 0.873 0.00 0.00 +0.307 C ATOM 50 N LIG 1 4.932 -0.339 1.222 0.00 0.00 -0.283 N ATOM 51 C LIG 1 5.970 -1.224 0.682 0.00 0.00 +0.141 C ATOM 52 C LIG 1 6.210 -1.170 -0.838 0.00 0.00 +0.176 C ATOM 53 C LIG 1 6.347 0.233 -1.475 0.00 0.00 +0.238 C ATOM 54 O LIG 1 6.079 0.437 -2.662 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 7.086 1.167 -0.741 0.00 0.00 -0.285 N ATOM 56 C LIG 1 6.349 2.033 0.192 0.00 0.00 +0.078 C ATOM 57 C LIG 1 6.928 3.437 -0.040 0.00 0.00 +0.025 C ATOM 58 C LIG 1 8.316 3.168 -0.584 0.00 0.00 +0.034 C ATOM 59 C LIG 1 6.537 1.569 1.641 0.00 0.00 +0.041 C ATOM 60 C LIG 1 8.074 1.964 -1.490 0.00 0.00 +0.162 C ATOM 61 C LIG 1 5.358 0.722 2.137 0.00 0.00 +0.111 C ATOM 62 O LIG 1 3.340 -1.390 -0.043 0.00 0.00 -0.252 OA BRANCH 52 63 ATOM 63 N LIG 1 7.453 -1.871 -1.194 0.00 0.00 -0.301 N ATOM 64 H LIG 1 8.242 -1.294 -1.499 0.00 0.00 +0.150 HD ATOM 65 C LIG 1 7.644 -3.221 -1.050 0.00 0.00 +0.230 C ATOM 66 O LIG 1 6.781 -3.982 -0.619 0.00 0.00 -0.274 OA BRANCH 65 67 ATOM 67 C LIG 1 9.055 -3.699 -1.462 0.00 0.00 +0.137 C ATOM 68 C LIG 1 9.119 -3.819 -2.983 0.00 0.00 +0.034 C BRANCH 67 69 ATOM 69 N LIG 1 9.369 -5.015 -0.855 0.00 0.00 -0.309 NA ATOM 70 H LIG 1 8.528 -5.591 -0.957 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 9.662 -4.894 0.569 0.00 0.00 +0.101 C ENDBRANCH 67 69 ENDBRANCH 65 67 ENDBRANCH 52 63 BRANCH 60 72 ATOM 72 C LIG 1 9.357 1.147 -1.775 0.00 0.00 +0.234 C ATOM 73 N LIG 1 10.464 1.893 -2.131 0.00 0.00 -0.310 N ATOM 74 H LIG 1 10.419 2.899 -2.054 0.00 0.00 +0.149 HD ATOM 75 O LIG 1 9.379 -0.086 -1.754 0.00 0.00 -0.274 OA BRANCH 73 76 ATOM 76 C LIG 1 11.789 1.284 -2.230 0.00 0.00 +0.080 C ATOM 77 C LIG 1 12.648 1.482 -0.951 0.00 0.00 +0.039 C ATOM 78 C LIG 1 13.130 2.930 -1.117 0.00 0.00 +0.010 C ATOM 79 C LIG 1 13.420 3.075 -2.608 0.00 0.00 +0.002 C ATOM 80 C LIG 1 12.615 1.984 -3.315 0.00 0.00 +0.023 C BRANCH 77 81 ATOM 81 C LIG 1 11.988 1.122 0.367 0.00 0.00 -0.043 A ATOM 82 C LIG 1 11.488 -0.179 0.546 0.00 0.00 +0.004 A ATOM 83 C LIG 1 10.873 -0.562 1.740 0.00 0.00 +0.000 A ATOM 84 C LIG 1 10.771 0.346 2.788 0.00 0.00 +0.000 A ATOM 85 C LIG 1 11.286 1.632 2.644 0.00 0.00 +0.000 A ATOM 86 C LIG 1 11.896 2.014 1.445 0.00 0.00 +0.004 A ENDBRANCH 77 81 ENDBRANCH 73 76 ENDBRANCH 60 72 ENDBRANCH 4 47 TORSDOF 14