REMARK Name = BDB042330 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.186 0.709 -0.693 0.00 0.00 +0.047 C ATOM 2 C LIG 1 -0.695 -0.515 -0.612 0.00 0.00 -0.008 A ATOM 3 C LIG 1 -1.919 -0.560 -1.312 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -2.676 -1.731 -1.357 0.00 0.00 +0.024 A ATOM 5 C LIG 1 -2.255 -2.862 -0.674 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.042 -2.847 0.005 0.00 0.00 +0.024 A ATOM 7 C LIG 1 -0.245 -1.696 0.034 0.00 0.00 +0.038 A ENDROOT BRANCH 7 8 ATOM 8 N LIG 1 1.002 -1.699 0.710 0.00 0.00 -0.283 N ATOM 9 H LIG 1 1.435 -0.789 0.872 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 1.748 -2.816 1.076 0.00 0.00 +0.247 C ATOM 11 O LIG 1 1.485 -3.978 0.761 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 3.001 -2.455 1.903 0.00 0.00 +0.218 C ATOM 13 O LIG 1 3.484 -3.588 2.636 0.00 0.00 -0.365 OA ATOM 14 C LIG 1 4.907 -3.685 2.680 0.00 0.00 +0.176 C ATOM 15 C LIG 1 5.561 -2.301 2.842 0.00 0.00 +0.112 C ATOM 16 N LIG 1 5.237 -1.398 1.730 0.00 0.00 -0.296 NA ATOM 17 C LIG 1 4.060 -1.830 0.970 0.00 0.00 +0.125 C BRANCH 16 18 ATOM 18 C LIG 1 6.361 -0.838 0.975 0.00 0.00 +0.104 C BRANCH 18 19 ATOM 19 C LIG 1 7.463 -1.808 0.381 0.00 0.00 +0.085 C ATOM 20 N LIG 1 8.801 -1.210 0.080 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 9.033 -1.087 -1.370 0.00 0.00 +0.103 C ATOM 22 C LIG 1 8.939 -2.448 -2.110 0.00 0.00 +0.065 C ATOM 23 C LIG 1 10.270 -3.206 -2.040 0.00 0.00 +0.025 C ATOM 24 N LIG 1 7.871 -3.338 -1.613 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 8.279 -4.051 -1.002 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 6.878 -2.593 -0.836 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 9.129 0.009 0.830 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 10.563 0.514 0.606 0.00 0.00 +0.234 C ATOM 29 N LIG 1 11.596 -0.290 1.075 0.00 0.00 -0.268 N ATOM 30 C LIG 1 12.946 -0.046 0.953 0.00 0.00 +0.057 A ATOM 31 C LIG 1 13.673 -1.028 1.498 0.00 0.00 +0.048 A ATOM 32 N LIG 1 15.040 -1.021 1.475 0.00 0.00 -0.324 N ATOM 33 H LIG 1 15.582 -1.778 1.881 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 15.766 -0.003 0.890 0.00 0.00 +0.253 A ATOM 35 C LIG 1 14.962 1.121 0.276 0.00 0.00 +0.023 A ATOM 36 O LIG 1 16.996 -0.023 0.877 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 12.834 -2.121 2.088 0.00 0.00 +0.023 C ATOM 38 C LIG 1 13.088 -2.323 3.585 0.00 0.00 +0.019 C ATOM 39 C LIG 1 13.010 -3.441 1.336 0.00 0.00 +0.019 C ATOM 40 C LIG 1 13.618 1.057 0.317 0.00 0.00 +0.034 A ATOM 41 C LIG 1 11.417 -1.544 1.842 0.00 0.00 +0.126 C ATOM 42 O LIG 1 10.721 1.591 0.034 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 15.787 2.213 -0.363 0.00 0.00 +0.075 C BRANCH 43 44 ATOM 44 C LIG 1 15.024 3.434 -0.840 0.00 0.00 -0.043 A ATOM 45 C LIG 1 14.770 4.498 0.042 0.00 0.00 +0.007 A ATOM 46 C LIG 1 14.060 5.624 -0.395 0.00 0.00 +0.038 A ATOM 47 C LIG 1 13.600 5.675 -1.704 0.00 0.00 +0.123 A ATOM 48 F LIG 1 12.926 6.755 -2.126 0.00 0.00 -0.205 F ATOM 49 C LIG 1 13.825 4.626 -2.587 0.00 0.00 +0.038 A ATOM 50 C LIG 1 14.540 3.505 -2.157 0.00 0.00 +0.007 A ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 10 12 ENDBRANCH 7 8 BRANCH 3 51 ATOM 51 N LIG 1 -2.320 0.499 -2.154 0.00 0.00 -0.283 N ATOM 52 H LIG 1 -2.602 0.188 -3.083 0.00 0.00 +0.155 HD ATOM 53 C LIG 1 -3.296 1.402 -1.800 0.00 0.00 +0.247 C ATOM 54 O LIG 1 -4.040 1.787 -2.712 0.00 0.00 -0.273 OA BRANCH 53 55 ATOM 55 C LIG 1 -3.397 1.952 -0.351 0.00 0.00 +0.218 C ATOM 56 O LIG 1 -4.170 3.170 -0.368 0.00 0.00 -0.365 OA ATOM 57 C LIG 1 -4.190 3.816 0.902 0.00 0.00 +0.176 C ATOM 58 C LIG 1 -4.392 2.848 2.082 0.00 0.00 +0.112 C ATOM 59 N LIG 1 -4.801 1.483 1.753 0.00 0.00 -0.296 NA ATOM 60 C LIG 1 -4.054 0.928 0.611 0.00 0.00 +0.125 C BRANCH 59 61 ATOM 61 C LIG 1 -6.264 1.262 1.717 0.00 0.00 +0.104 C BRANCH 61 62 ATOM 62 C LIG 1 -7.195 1.988 0.678 0.00 0.00 +0.085 C ATOM 63 N LIG 1 -8.623 2.123 1.116 0.00 0.00 -0.287 NA ATOM 64 C LIG 1 -9.412 2.817 0.086 0.00 0.00 +0.103 C ATOM 65 C LIG 1 -9.259 2.255 -1.343 0.00 0.00 +0.065 C ATOM 66 C LIG 1 -10.028 3.119 -2.334 0.00 0.00 +0.025 C ATOM 67 N LIG 1 -7.861 2.124 -1.770 0.00 0.00 -0.311 NA ATOM 68 H LIG 1 -7.441 3.054 -1.867 0.00 0.00 +0.122 HD ATOM 69 C LIG 1 -7.082 1.390 -0.754 0.00 0.00 +0.101 C BRANCH 63 70 ATOM 70 C LIG 1 -9.290 0.972 1.755 0.00 0.00 +0.181 C BRANCH 70 71 ATOM 71 C LIG 1 -9.309 -0.341 0.980 0.00 0.00 +0.234 C ATOM 72 N LIG 1 -10.319 -0.696 0.105 0.00 0.00 -0.268 N ATOM 73 C LIG 1 -11.581 -0.227 -0.179 0.00 0.00 +0.057 A ATOM 74 C LIG 1 -12.082 -0.827 -1.269 0.00 0.00 +0.048 A ATOM 75 N LIG 1 -13.293 -0.494 -1.803 0.00 0.00 -0.324 N ATOM 76 H LIG 1 -13.620 -0.923 -2.661 0.00 0.00 +0.169 HD ATOM 77 C LIG 1 -14.104 0.475 -1.260 0.00 0.00 +0.253 A ATOM 78 C LIG 1 -13.611 1.083 0.030 0.00 0.00 +0.023 A ATOM 79 O LIG 1 -15.152 0.812 -1.793 0.00 0.00 -0.268 OA ATOM 80 C LIG 1 -11.162 -1.845 -1.859 0.00 0.00 +0.023 C ATOM 81 C LIG 1 -11.803 -3.235 -1.953 0.00 0.00 +0.019 C ATOM 82 C LIG 1 -10.657 -1.401 -3.233 0.00 0.00 +0.019 C ATOM 83 C LIG 1 -12.396 0.737 0.507 0.00 0.00 +0.034 A ATOM 84 C LIG 1 -10.025 -1.821 -0.812 0.00 0.00 +0.126 C ATOM 85 O LIG 1 -8.344 -1.107 1.133 0.00 0.00 -0.274 OA BRANCH 78 86 ATOM 86 C LIG 1 -14.530 2.070 0.709 0.00 0.00 +0.075 C BRANCH 86 87 ATOM 87 C LIG 1 -15.572 1.404 1.584 0.00 0.00 -0.043 A ATOM 88 C LIG 1 -16.837 1.085 1.061 0.00 0.00 +0.007 A ATOM 89 C LIG 1 -17.787 0.460 1.865 0.00 0.00 +0.038 A ATOM 90 C LIG 1 -17.481 0.152 3.183 0.00 0.00 +0.123 A ATOM 91 F LIG 1 -18.393 -0.450 3.955 0.00 0.00 -0.205 F ATOM 92 C LIG 1 -16.238 0.457 3.715 0.00 0.00 +0.038 A ATOM 93 C LIG 1 -15.284 1.082 2.922 0.00 0.00 +0.007 A ENDBRANCH 86 87 ENDBRANCH 78 86 ENDBRANCH 70 71 ENDBRANCH 63 70 ENDBRANCH 61 62 ENDBRANCH 59 61 ENDBRANCH 53 55 ENDBRANCH 3 51 TORSDOF 16