REMARK Name = BDB042328 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.196 -1.113 1.152 0.00 0.00 -0.004 C ATOM 2 C LIG 1 -0.172 -2.336 2.027 0.00 0.00 +0.014 C ATOM 3 C LIG 1 1.122 -0.215 1.997 0.00 0.00 +0.014 C ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -1.129 -0.368 0.835 0.00 0.00 +0.112 C BRANCH 4 5 ATOM 5 N LIG 1 -0.990 0.845 0.054 0.00 0.00 -0.313 N ATOM 6 H LIG 1 -0.078 1.086 -0.349 0.00 0.00 +0.149 HD ATOM 7 C LIG 1 -1.959 1.757 -0.256 0.00 0.00 +0.243 C ATOM 8 O LIG 1 -1.643 2.792 -0.842 0.00 0.00 -0.273 OA BRANCH 7 9 ATOM 9 C LIG 1 -3.429 1.439 0.088 0.00 0.00 +0.217 C ATOM 10 O LIG 1 -4.092 2.599 0.612 0.00 0.00 -0.365 OA ATOM 11 C LIG 1 -4.863 3.276 -0.381 0.00 0.00 +0.176 C ATOM 12 C LIG 1 -5.999 2.361 -0.870 0.00 0.00 +0.112 C ATOM 13 N LIG 1 -5.573 0.989 -1.244 0.00 0.00 -0.296 NA ATOM 14 C LIG 1 -4.098 0.878 -1.188 0.00 0.00 +0.125 C BRANCH 13 15 ATOM 15 C LIG 1 -6.250 -0.043 -0.437 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 -7.761 -0.258 -0.811 0.00 0.00 +0.085 C ATOM 17 N LIG 1 -8.483 -1.280 0.007 0.00 0.00 -0.287 NA ATOM 18 C LIG 1 -8.007 -2.642 -0.291 0.00 0.00 +0.103 C ATOM 19 C LIG 1 -8.129 -2.983 -1.804 0.00 0.00 +0.065 C ATOM 20 C LIG 1 -9.585 -3.202 -2.231 0.00 0.00 +0.025 C ATOM 21 N LIG 1 -7.486 -1.980 -2.677 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 -6.478 -2.020 -2.519 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 -7.925 -0.615 -2.321 0.00 0.00 +0.101 C BRANCH 17 24 ATOM 24 C LIG 1 -8.522 -0.956 1.443 0.00 0.00 +0.181 C BRANCH 24 25 ATOM 25 C LIG 1 -9.324 -1.959 2.272 0.00 0.00 +0.234 C ATOM 26 N LIG 1 -10.657 -2.224 2.020 0.00 0.00 -0.268 N ATOM 27 C LIG 1 -11.588 -1.706 1.149 0.00 0.00 +0.057 A ATOM 28 C LIG 1 -12.712 -2.438 1.163 0.00 0.00 +0.048 A ATOM 29 N LIG 1 -13.759 -2.169 0.330 0.00 0.00 -0.324 N ATOM 30 H LIG 1 -14.589 -2.759 0.323 0.00 0.00 +0.169 HD ATOM 31 C LIG 1 -13.738 -1.151 -0.597 0.00 0.00 +0.253 A ATOM 32 C LIG 1 -12.516 -0.277 -0.584 0.00 0.00 +0.023 A ATOM 33 O LIG 1 -14.650 -0.997 -1.397 0.00 0.00 -0.268 OA ATOM 34 C LIG 1 -12.662 -3.591 2.120 0.00 0.00 +0.023 C ATOM 35 C LIG 1 -13.787 -3.544 3.161 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -12.670 -4.930 1.376 0.00 0.00 +0.019 C ATOM 37 C LIG 1 -11.507 -0.575 0.265 0.00 0.00 +0.034 A ATOM 38 C LIG 1 -11.283 -3.336 2.772 0.00 0.00 +0.126 C ATOM 39 O LIG 1 -8.730 -2.567 3.174 0.00 0.00 -0.274 OA BRANCH 32 40 ATOM 40 C LIG 1 -12.460 0.853 -1.574 0.00 0.00 +0.075 C BRANCH 40 41 ATOM 41 C LIG 1 -13.244 2.072 -1.147 0.00 0.00 -0.043 A ATOM 42 C LIG 1 -12.688 3.001 -0.252 0.00 0.00 +0.007 A ATOM 43 C LIG 1 -13.409 4.136 0.132 0.00 0.00 +0.038 A ATOM 44 C LIG 1 -14.689 4.333 -0.370 0.00 0.00 +0.123 A ATOM 45 F LIG 1 -15.378 5.429 -0.013 0.00 0.00 -0.205 F ATOM 46 C LIG 1 -15.264 3.421 -1.246 0.00 0.00 +0.038 A ATOM 47 C LIG 1 -14.543 2.295 -1.639 0.00 0.00 +0.007 A ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 7 9 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 48 ATOM 48 C LIG 1 0.842 -1.644 -0.168 0.00 0.00 +0.112 C BRANCH 48 50 ATOM 49 C LIG 1 2.409 0.050 -1.054 0.00 0.00 +0.243 C ATOM 50 N LIG 1 2.189 -1.181 -0.463 0.00 0.00 -0.313 N ATOM 51 H LIG 1 2.945 -1.850 -0.415 0.00 0.00 +0.149 HD ATOM 52 O LIG 1 1.494 0.851 -1.236 0.00 0.00 -0.273 OA BRANCH 49 55 ATOM 53 N LIG 1 5.451 1.906 -0.136 0.00 0.00 -0.296 NA ATOM 54 C LIG 1 4.726 0.606 -0.173 0.00 0.00 +0.125 C ATOM 55 C LIG 1 3.871 0.338 -1.442 0.00 0.00 +0.217 C ATOM 56 O LIG 1 4.013 1.347 -2.442 0.00 0.00 -0.365 OA ATOM 57 C LIG 1 3.851 2.678 -1.952 0.00 0.00 +0.176 C ATOM 58 C LIG 1 4.464 2.912 -0.565 0.00 0.00 +0.112 C BRANCH 53 59 ATOM 59 C LIG 1 6.636 1.860 -1.021 0.00 0.00 +0.104 C BRANCH 59 65 ATOM 60 C LIG 1 9.354 5.687 0.972 0.00 0.00 +0.025 C ATOM 61 C LIG 1 7.914 5.159 1.018 0.00 0.00 +0.065 C ATOM 62 N LIG 1 7.268 5.283 -0.299 0.00 0.00 -0.311 NA ATOM 63 H LIG 1 6.269 5.171 -0.149 0.00 0.00 +0.122 HD ATOM 64 C LIG 1 7.721 4.232 -1.232 0.00 0.00 +0.101 C ATOM 65 C LIG 1 7.874 2.772 -0.694 0.00 0.00 +0.085 C ATOM 66 N LIG 1 8.456 2.737 0.674 0.00 0.00 -0.287 NA ATOM 67 C LIG 1 7.819 3.716 1.569 0.00 0.00 +0.103 C BRANCH 66 68 ATOM 68 C LIG 1 8.505 1.415 1.317 0.00 0.00 +0.181 C BRANCH 68 69 ATOM 69 C LIG 1 9.363 0.373 0.573 0.00 0.00 +0.234 C ATOM 70 N LIG 1 10.719 0.645 0.410 0.00 0.00 -0.268 N ATOM 71 C LIG 1 11.683 -0.216 -0.070 0.00 0.00 +0.057 A ATOM 72 C LIG 1 12.886 0.366 -0.121 0.00 0.00 +0.048 A ATOM 73 N LIG 1 13.989 -0.301 -0.583 0.00 0.00 -0.324 N ATOM 74 H LIG 1 14.885 0.167 -0.655 0.00 0.00 +0.169 HD ATOM 75 C LIG 1 13.944 -1.609 -1.012 0.00 0.00 +0.253 A ATOM 76 C LIG 1 12.610 -2.301 -0.879 0.00 0.00 +0.023 A ATOM 77 O LIG 1 14.932 -2.159 -1.484 0.00 0.00 -0.268 OA ATOM 78 C LIG 1 12.874 1.785 0.364 0.00 0.00 +0.023 C ATOM 79 C LIG 1 13.737 1.982 1.613 0.00 0.00 +0.019 C ATOM 80 C LIG 1 13.303 2.767 -0.737 0.00 0.00 +0.019 C ATOM 81 C LIG 1 11.540 -1.595 -0.458 0.00 0.00 +0.034 A ATOM 82 C LIG 1 11.364 1.943 0.705 0.00 0.00 +0.126 C ATOM 83 O LIG 1 8.840 -0.693 0.222 0.00 0.00 -0.274 OA BRANCH 76 84 ATOM 84 C LIG 1 12.554 -3.754 -1.261 0.00 0.00 +0.075 C BRANCH 84 85 ATOM 85 C LIG 1 13.104 -4.666 -0.182 0.00 0.00 -0.043 A ATOM 86 C LIG 1 12.341 -4.973 0.955 0.00 0.00 +0.007 A ATOM 87 C LIG 1 12.866 -5.801 1.952 0.00 0.00 +0.038 A ATOM 88 C LIG 1 14.151 -6.310 1.816 0.00 0.00 +0.123 A ATOM 89 F LIG 1 14.662 -7.090 2.779 0.00 0.00 -0.205 F ATOM 90 C LIG 1 14.926 -6.001 0.701 0.00 0.00 +0.038 A ATOM 91 C LIG 1 14.404 -5.184 -0.295 0.00 0.00 +0.007 A ENDBRANCH 84 85 ENDBRANCH 76 84 ENDBRANCH 68 69 ENDBRANCH 66 68 ENDBRANCH 59 65 ENDBRANCH 53 59 ENDBRANCH 49 55 ENDBRANCH 48 50 ENDBRANCH 1 48 TORSDOF 18