REMARK Name = BDB045342 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.301 -0.939 1.127 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.530 0.421 1.364 0.00 0.00 +0.013 A ATOM 3 C LIG 1 1.665 0.830 2.080 0.00 0.00 +0.004 A ATOM 4 C LIG 1 2.603 -0.104 2.542 0.00 0.00 -0.046 A ATOM 5 C LIG 1 2.379 -1.463 2.279 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.248 -1.875 1.568 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -2.050 -0.668 0.509 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -1.984 0.210 1.001 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -0.906 -1.444 0.402 0.00 0.00 +0.248 C ATOM 10 O LIG 1 -0.797 -2.486 -0.242 0.00 0.00 -0.270 OA BRANCH 7 18 ATOM 11 C LIG 1 -8.760 1.776 -1.048 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -7.938 0.643 -0.970 0.00 0.00 -0.284 N ATOM 13 C LIG 1 -8.421 -0.752 -0.887 0.00 0.00 +0.167 C ATOM 14 C LIG 1 -7.367 -1.770 -1.351 0.00 0.00 +0.067 C ATOM 15 C LIG 1 -5.979 -1.496 -0.850 0.00 0.00 -0.040 A ATOM 16 C LIG 1 -5.626 -0.218 -0.414 0.00 0.00 -0.025 A ATOM 17 C LIG 1 -4.312 0.015 0.046 0.00 0.00 +0.028 A ATOM 18 C LIG 1 -3.339 -0.989 0.021 0.00 0.00 +0.034 A ATOM 19 C LIG 1 -3.697 -2.249 -0.455 0.00 0.00 +0.023 A ATOM 20 C LIG 1 -5.005 -2.501 -0.879 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -6.607 0.925 -0.427 0.00 0.00 +0.144 C ATOM 22 O LIG 1 -8.270 2.903 -0.919 0.00 0.00 -0.274 OA BRANCH 13 23 ATOM 23 C LIG 1 -8.965 -1.069 0.529 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -9.777 -2.150 0.727 0.00 0.00 -0.307 N ATOM 25 H LIG 1 -10.079 -2.247 1.692 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -8.707 -0.361 1.502 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -10.406 -3.054 -0.237 0.00 0.00 +0.103 C ATOM 28 C LIG 1 -10.677 -4.382 0.447 0.00 0.00 -0.024 A ATOM 29 C LIG 1 -11.980 -4.779 0.802 0.00 0.00 -0.042 A ATOM 30 C LIG 1 -12.180 -6.009 1.445 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -11.099 -6.831 1.756 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -9.807 -6.432 1.428 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -13.191 -3.939 0.474 0.00 0.00 +0.035 C ATOM 34 C LIG 1 -12.847 -2.490 0.141 0.00 0.00 +0.007 C ATOM 35 C LIG 1 -9.596 -5.220 0.776 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -11.682 -2.438 -0.837 0.00 0.00 +0.027 C ENDBRANCH 24 27 ENDBRANCH 13 23 BRANCH 11 37 ATOM 37 C LIG 1 -10.301 1.607 -1.179 0.00 0.00 +0.164 C BRANCH 37 39 ATOM 38 C LIG 1 -11.141 3.556 0.214 0.00 0.00 +0.230 C ATOM 39 N LIG 1 -10.917 2.209 0.017 0.00 0.00 -0.302 N ATOM 40 H LIG 1 -10.711 1.702 0.869 0.00 0.00 +0.150 HD ATOM 41 O LIG 1 -11.003 4.414 -0.656 0.00 0.00 -0.274 OA BRANCH 38 42 ATOM 42 C LIG 1 -11.536 3.944 1.667 0.00 0.00 +0.137 C ATOM 43 C LIG 1 -12.686 3.096 2.195 0.00 0.00 +0.034 C BRANCH 42 45 ATOM 44 C LIG 1 -11.392 6.090 2.802 0.00 0.00 +0.101 C ATOM 45 N LIG 1 -11.966 5.362 1.678 0.00 0.00 -0.309 NA ATOM 46 H LIG 1 -11.619 5.782 0.804 0.00 0.00 +0.122 HD ENDBRANCH 42 45 ENDBRANCH 38 42 ENDBRANCH 37 39 BRANCH 37 47 ATOM 47 C LIG 1 -10.909 1.885 -2.598 0.00 0.00 -0.011 C ATOM 48 C LIG 1 -10.438 3.184 -3.284 0.00 0.00 +0.013 C ATOM 49 C LIG 1 -10.505 0.728 -3.543 0.00 0.00 +0.013 C ATOM 50 C LIG 1 -12.454 1.892 -2.523 0.00 0.00 +0.013 C ENDBRANCH 37 47 ENDBRANCH 11 37 ENDBRANCH 7 18 ENDBRANCH 1 9 BRANCH 4 51 ATOM 51 C LIG 1 3.803 0.324 3.363 0.00 0.00 +0.050 C BRANCH 51 52 ATOM 52 C LIG 1 4.623 1.508 2.812 0.00 0.00 +0.086 C BRANCH 52 53 ATOM 53 N LIG 1 5.258 1.244 1.520 0.00 0.00 -0.311 NA ATOM 54 H LIG 1 4.616 0.761 0.888 0.00 0.00 +0.122 HD BRANCH 53 55 ATOM 55 C LIG 1 6.541 0.561 1.620 0.00 0.00 +0.073 C ATOM 56 C LIG 1 7.766 1.478 1.879 0.00 0.00 +0.127 C ATOM 57 N LIG 1 8.882 0.957 1.067 0.00 0.00 -0.287 N ATOM 58 C LIG 1 9.329 1.882 0.114 0.00 0.00 +0.237 C ATOM 59 O LIG 1 8.535 2.536 -0.571 0.00 0.00 -0.274 OA ATOM 60 C LIG 1 8.420 -0.330 0.533 0.00 0.00 +0.163 C ATOM 61 C LIG 1 6.920 -0.154 0.326 0.00 0.00 +0.052 C BRANCH 60 62 ATOM 62 C LIG 1 9.077 -1.010 -0.682 0.00 0.00 +0.234 C ATOM 63 N LIG 1 9.120 -2.386 -0.580 0.00 0.00 -0.307 N ATOM 64 H LIG 1 8.695 -2.847 0.215 0.00 0.00 +0.149 HD ATOM 65 O LIG 1 9.484 -0.402 -1.667 0.00 0.00 -0.274 OA BRANCH 63 66 ATOM 66 C LIG 1 9.516 -3.239 -1.688 0.00 0.00 +0.103 C ATOM 67 C LIG 1 10.386 -4.397 -1.234 0.00 0.00 -0.024 A ATOM 68 C LIG 1 10.537 -5.487 -2.116 0.00 0.00 -0.042 A ATOM 69 C LIG 1 11.368 -6.560 -1.775 0.00 0.00 +0.004 A ATOM 70 C LIG 1 12.054 -6.555 -0.562 0.00 0.00 +0.000 A ATOM 71 C LIG 1 11.942 -5.467 0.301 0.00 0.00 +0.000 A ATOM 72 C LIG 1 9.861 -5.423 -3.461 0.00 0.00 +0.035 C ATOM 73 C LIG 1 8.418 -4.943 -3.322 0.00 0.00 +0.007 C ATOM 74 C LIG 1 11.118 -4.389 -0.036 0.00 0.00 +0.006 A ATOM 75 C LIG 1 8.239 -3.740 -2.388 0.00 0.00 +0.027 C ENDBRANCH 63 66 ENDBRANCH 60 62 BRANCH 58 76 ATOM 76 C LIG 1 10.877 1.967 -0.133 0.00 0.00 +0.164 C BRANCH 76 77 ATOM 77 N LIG 1 11.147 3.298 -0.716 0.00 0.00 -0.302 N ATOM 78 H LIG 1 10.837 3.382 -1.677 0.00 0.00 +0.150 HD ATOM 79 C LIG 1 11.000 4.474 -0.009 0.00 0.00 +0.230 C ATOM 80 O LIG 1 10.699 4.533 1.183 0.00 0.00 -0.274 OA BRANCH 79 81 ATOM 81 C LIG 1 11.300 5.748 -0.836 0.00 0.00 +0.137 C ATOM 82 C LIG 1 12.707 6.216 -0.465 0.00 0.00 +0.034 C BRANCH 81 83 ATOM 83 N LIG 1 10.227 6.721 -0.576 0.00 0.00 -0.309 NA ATOM 84 H LIG 1 10.055 6.751 0.431 0.00 0.00 +0.122 HD ATOM 85 C LIG 1 10.478 8.050 -1.095 0.00 0.00 +0.101 C ENDBRANCH 81 83 ENDBRANCH 79 81 ENDBRANCH 76 77 BRANCH 76 86 ATOM 86 C LIG 1 11.925 1.480 0.936 0.00 0.00 -0.011 C ATOM 87 C LIG 1 11.759 2.093 2.337 0.00 0.00 +0.013 C ATOM 88 C LIG 1 13.356 1.811 0.438 0.00 0.00 +0.013 C ATOM 89 C LIG 1 11.872 -0.062 1.087 0.00 0.00 +0.013 C ENDBRANCH 76 86 ENDBRANCH 58 76 ENDBRANCH 53 55 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 4 51 TORSDOF 20