REMARK Name = BDB042236 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.475 -1.084 -0.708 0.00 0.00 -0.040 A ATOM 2 C LIG 1 -0.804 -0.889 -0.162 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -1.308 -1.755 0.818 0.00 0.00 -0.038 A ATOM 4 C LIG 1 -0.512 -2.823 1.253 0.00 0.00 +0.004 A ATOM 5 C LIG 1 0.765 -3.018 0.724 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.256 -2.152 -0.252 0.00 0.00 +0.004 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.688 -1.548 1.395 0.00 0.00 +0.130 C BRANCH 7 8 ATOM 8 C LIG 1 -3.748 -2.476 0.817 0.00 0.00 +0.218 C ATOM 9 N LIG 1 -4.982 -1.873 0.651 0.00 0.00 -0.311 N ATOM 10 H LIG 1 -5.046 -0.869 0.708 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -3.555 -3.664 0.580 0.00 0.00 -0.275 OA BRANCH 9 12 ATOM 12 C LIG 1 -6.133 -2.596 0.104 0.00 0.00 +0.087 C ATOM 13 C LIG 1 -7.440 -2.150 0.797 0.00 0.00 +0.106 C ATOM 14 N LIG 1 -7.892 -0.783 0.486 0.00 0.00 -0.299 NA ATOM 15 C LIG 1 -7.386 -0.255 -0.785 0.00 0.00 +0.084 C ATOM 16 C LIG 1 -7.234 -1.349 -1.839 0.00 0.00 +0.017 C ATOM 17 C LIG 1 -6.225 -2.421 -1.419 0.00 0.00 +0.025 C BRANCH 14 18 ATOM 18 C LIG 1 -7.743 0.190 1.582 0.00 0.00 +0.104 C BRANCH 18 19 ATOM 19 C LIG 1 -8.507 -0.101 2.921 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -9.952 -0.416 2.858 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 -10.643 -0.340 4.152 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -10.196 0.792 5.114 0.00 0.00 +0.065 C ATOM 23 C LIG 1 -10.832 0.602 6.490 0.00 0.00 +0.025 C ATOM 24 N LIG 1 -8.730 0.832 5.276 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 -8.429 -0.072 5.641 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -8.126 1.016 3.945 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 -10.748 0.017 1.700 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 -10.878 1.521 1.474 0.00 0.00 +0.234 C ATOM 29 N LIG 1 -11.471 1.975 0.300 0.00 0.00 -0.268 N ATOM 30 C LIG 1 -12.089 1.356 -0.763 0.00 0.00 +0.057 A ATOM 31 C LIG 1 -12.452 2.253 -1.692 0.00 0.00 +0.048 A ATOM 32 N LIG 1 -13.081 1.892 -2.849 0.00 0.00 -0.324 N ATOM 33 H LIG 1 -13.328 2.582 -3.548 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 -13.397 0.588 -3.152 0.00 0.00 +0.253 A ATOM 35 C LIG 1 -13.047 -0.430 -2.105 0.00 0.00 +0.023 A ATOM 36 O LIG 1 -13.928 0.288 -4.215 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 -12.094 3.665 -1.333 0.00 0.00 +0.023 C ATOM 38 C LIG 1 -13.320 4.580 -1.277 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -11.038 4.235 -2.287 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -12.404 -0.032 -0.985 0.00 0.00 +0.034 A ATOM 41 C LIG 1 -11.501 3.438 0.078 0.00 0.00 +0.126 C ATOM 42 O LIG 1 -10.461 2.342 2.299 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 -13.416 -1.860 -2.392 0.00 0.00 +0.075 C BRANCH 43 44 ATOM 44 C LIG 1 -14.798 -2.223 -1.889 0.00 0.00 -0.043 A ATOM 45 C LIG 1 -14.963 -2.845 -0.641 0.00 0.00 +0.007 A ATOM 46 C LIG 1 -16.241 -3.162 -0.176 0.00 0.00 +0.038 A ATOM 47 C LIG 1 -17.351 -2.859 -0.955 0.00 0.00 +0.123 A ATOM 48 F LIG 1 -18.575 -3.166 -0.507 0.00 0.00 -0.205 F ATOM 49 C LIG 1 -17.210 -2.240 -2.190 0.00 0.00 +0.038 A ATOM 50 C LIG 1 -15.934 -1.921 -2.658 0.00 0.00 +0.007 A ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 9 12 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 51 ATOM 51 C LIG 1 0.999 -0.142 -1.759 0.00 0.00 +0.109 C BRANCH 51 52 ATOM 52 C LIG 1 1.813 0.995 -1.173 0.00 0.00 +0.138 C ATOM 53 O LIG 1 1.280 2.046 -0.808 0.00 0.00 -0.297 OA BRANCH 52 54 ATOM 54 C LIG 1 3.312 0.786 -1.046 0.00 0.00 +0.079 C BRANCH 54 57 ATOM 55 N LIG 1 6.146 0.704 -2.469 0.00 0.00 -0.301 NA ATOM 56 C LIG 1 5.627 1.723 -1.550 0.00 0.00 +0.088 C ATOM 57 C LIG 1 4.103 1.909 -1.742 0.00 0.00 +0.010 C ATOM 58 C LIG 1 3.716 2.013 -3.233 0.00 0.00 +0.006 C ATOM 59 C LIG 1 4.938 2.209 -4.114 0.00 0.00 +0.016 C ATOM 60 C LIG 1 5.954 1.087 -3.886 0.00 0.00 +0.084 C BRANCH 55 61 ATOM 61 C LIG 1 7.564 0.354 -2.238 0.00 0.00 +0.104 C BRANCH 61 67 ATOM 62 C LIG 1 9.538 -3.431 1.195 0.00 0.00 +0.025 C ATOM 63 C LIG 1 8.680 -3.013 -0.005 0.00 0.00 +0.065 C ATOM 64 N LIG 1 7.460 -2.344 0.515 0.00 0.00 -0.311 NA ATOM 65 H LIG 1 7.746 -1.760 1.305 0.00 0.00 +0.122 HD ATOM 66 C LIG 1 6.936 -1.430 -0.515 0.00 0.00 +0.101 C ATOM 67 C LIG 1 7.933 -0.271 -0.854 0.00 0.00 +0.085 C ATOM 68 N LIG 1 9.365 -0.694 -0.680 0.00 0.00 -0.287 NA ATOM 69 C LIG 1 9.508 -2.132 -0.991 0.00 0.00 +0.103 C BRANCH 68 70 ATOM 70 C LIG 1 10.336 0.135 -1.416 0.00 0.00 +0.181 C BRANCH 70 71 ATOM 71 C LIG 1 11.789 -0.166 -0.999 0.00 0.00 +0.234 C ATOM 72 N LIG 1 12.196 0.291 0.249 0.00 0.00 -0.268 N ATOM 73 C LIG 1 13.451 0.168 0.801 0.00 0.00 +0.057 A ATOM 74 C LIG 1 13.525 0.768 1.993 0.00 0.00 +0.048 A ATOM 75 N LIG 1 14.685 0.801 2.713 0.00 0.00 -0.324 N ATOM 76 H LIG 1 14.733 1.264 3.611 0.00 0.00 +0.169 HD ATOM 77 C LIG 1 15.855 0.227 2.264 0.00 0.00 +0.253 A ATOM 78 C LIG 1 15.788 -0.453 0.923 0.00 0.00 +0.023 A ATOM 79 O LIG 1 16.882 0.270 2.932 0.00 0.00 -0.268 OA ATOM 80 C LIG 1 12.232 1.405 2.411 0.00 0.00 +0.023 C ATOM 81 C LIG 1 11.702 0.829 3.727 0.00 0.00 +0.019 C ATOM 82 C LIG 1 12.362 2.930 2.503 0.00 0.00 +0.019 C ATOM 83 C LIG 1 14.615 -0.478 0.257 0.00 0.00 +0.034 A ATOM 84 C LIG 1 11.325 0.997 1.218 0.00 0.00 +0.126 C ATOM 85 O LIG 1 12.521 -0.770 -1.788 0.00 0.00 -0.274 OA BRANCH 78 86 ATOM 86 C LIG 1 17.042 -1.113 0.427 0.00 0.00 +0.075 C BRANCH 86 87 ATOM 87 C LIG 1 17.919 -0.180 -0.381 0.00 0.00 -0.043 A ATOM 88 C LIG 1 18.917 0.580 0.250 0.00 0.00 +0.007 A ATOM 89 C LIG 1 19.711 1.457 -0.490 0.00 0.00 +0.038 A ATOM 90 C LIG 1 19.508 1.574 -1.860 0.00 0.00 +0.123 A ATOM 91 F LIG 1 20.269 2.417 -2.572 0.00 0.00 -0.205 F ATOM 92 C LIG 1 18.524 0.834 -2.504 0.00 0.00 +0.038 A ATOM 93 C LIG 1 17.726 -0.041 -1.765 0.00 0.00 +0.007 A ENDBRANCH 86 87 ENDBRANCH 78 86 ENDBRANCH 70 71 ENDBRANCH 68 70 ENDBRANCH 61 67 ENDBRANCH 55 61 ENDBRANCH 54 57 ENDBRANCH 52 54 ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 19