REMARK Name = BDB042241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.000 -2.466 -0.180 0.00 0.00 -0.018 A ATOM 2 C LIG 1 1.490 -1.162 -0.346 0.00 0.00 +0.012 A ATOM 3 C LIG 1 2.528 -0.670 0.453 0.00 0.00 +0.046 A ATOM 4 C LIG 1 3.106 -1.473 1.432 0.00 0.00 +0.121 A ATOM 5 C LIG 1 2.620 -2.771 1.611 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.573 -3.260 0.820 0.00 0.00 +0.012 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -2.324 -3.842 -1.386 0.00 0.00 +0.121 A ATOM 8 C LIG 1 -1.300 -3.391 -0.544 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.059 -2.978 -1.058 0.00 0.00 -0.014 A ATOM 10 C LIG 1 0.142 -3.050 -2.444 0.00 0.00 +0.009 A ATOM 11 C LIG 1 -0.866 -3.512 -3.289 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -2.097 -3.903 -2.761 0.00 0.00 +0.045 A BRANCH 7 13 ATOM 13 O LIG 1 -3.488 -4.182 -0.744 0.00 0.00 -0.489 OA BRANCH 13 14 ATOM 14 C LIG 1 -4.625 -4.492 -1.554 0.00 0.00 +0.261 C BRANCH 14 17 ATOM 15 N LIG 1 -7.331 -1.703 -1.523 0.00 0.00 -0.296 NA ATOM 16 C LIG 1 -6.309 -2.646 -0.985 0.00 0.00 +0.119 C ATOM 17 C LIG 1 -5.329 -3.217 -2.050 0.00 0.00 +0.170 C ATOM 18 O LIG 1 -6.045 -3.514 -3.260 0.00 0.00 -0.371 OA ATOM 19 C LIG 1 -6.563 -2.308 -3.852 0.00 0.00 +0.175 C ATOM 20 C LIG 1 -6.862 -1.193 -2.826 0.00 0.00 +0.112 C BRANCH 15 21 ATOM 21 C LIG 1 -8.646 -2.379 -1.627 0.00 0.00 +0.103 C BRANCH 21 26 ATOM 22 C LIG 1 -13.447 0.316 -3.639 0.00 0.00 +0.009 C ATOM 23 C LIG 1 -12.422 -0.355 -2.727 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -11.090 0.413 -2.750 0.00 0.00 +0.088 C ATOM 25 N LIG 1 -10.026 -0.202 -1.937 0.00 0.00 -0.291 NA ATOM 26 C LIG 1 -9.802 -1.609 -2.352 0.00 0.00 +0.071 C ATOM 27 C LIG 1 -11.096 -2.450 -2.296 0.00 0.00 +0.020 C ATOM 28 C LIG 1 -12.207 -1.814 -3.128 0.00 0.00 +0.006 C BRANCH 25 29 ATOM 29 C LIG 1 -10.207 -0.030 -0.482 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 -10.334 1.443 -0.055 0.00 0.00 +0.155 C ATOM 31 O LIG 1 -9.745 2.353 -0.646 0.00 0.00 -0.295 OA BRANCH 30 32 ATOM 32 C LIG 1 -11.162 1.721 1.214 0.00 0.00 +0.089 C ATOM 33 C LIG 1 -12.636 1.544 1.008 0.00 0.00 -0.017 A ATOM 34 C LIG 1 -13.274 2.714 0.906 0.00 0.00 +0.029 A ATOM 35 N LIG 1 -14.619 2.770 0.684 0.00 0.00 -0.325 N ATOM 36 H LIG 1 -15.091 3.659 0.571 0.00 0.00 +0.169 HD ATOM 37 C LIG 1 -15.409 1.648 0.559 0.00 0.00 +0.252 A ATOM 38 C LIG 1 -14.715 0.328 0.760 0.00 0.00 +0.022 A ATOM 39 O LIG 1 -16.607 1.726 0.306 0.00 0.00 -0.268 OA ATOM 40 C LIG 1 -12.379 3.905 1.065 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -12.121 4.584 -0.284 0.00 0.00 +0.017 C ATOM 42 C LIG 1 -12.918 4.931 2.070 0.00 0.00 +0.017 C ATOM 43 C LIG 1 -13.385 0.316 0.982 0.00 0.00 +0.015 A ATOM 44 C LIG 1 -11.105 3.213 1.636 0.00 0.00 +0.028 C BRANCH 38 45 ATOM 45 C LIG 1 -15.555 -0.915 0.675 0.00 0.00 +0.075 C BRANCH 45 46 ATOM 46 C LIG 1 -16.072 -1.370 2.022 0.00 0.00 -0.043 A ATOM 47 C LIG 1 -15.395 -2.365 2.747 0.00 0.00 +0.007 A ATOM 48 C LIG 1 -15.861 -2.762 4.002 0.00 0.00 +0.038 A ATOM 49 C LIG 1 -16.995 -2.162 4.535 0.00 0.00 +0.123 A ATOM 50 F LIG 1 -17.434 -2.541 5.742 0.00 0.00 -0.205 F ATOM 51 C LIG 1 -17.676 -1.173 3.836 0.00 0.00 +0.038 A ATOM 52 C LIG 1 -17.216 -0.776 2.580 0.00 0.00 +0.007 A ENDBRANCH 45 46 ENDBRANCH 38 45 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 21 26 ENDBRANCH 15 21 ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 7 13 ENDBRANCH 1 9 BRANCH 4 53 ATOM 53 O LIG 1 4.152 -1.136 2.245 0.00 0.00 -0.489 OA BRANCH 53 54 ATOM 54 C LIG 1 4.572 0.232 2.300 0.00 0.00 +0.261 C BRANCH 54 55 ATOM 55 C LIG 1 5.772 0.506 1.376 0.00 0.00 +0.170 C ATOM 56 O LIG 1 5.339 0.477 0.003 0.00 0.00 -0.371 OA ATOM 57 C LIG 1 6.436 0.746 -0.876 0.00 0.00 +0.175 C ATOM 58 C LIG 1 7.032 2.130 -0.594 0.00 0.00 +0.112 C ATOM 59 N LIG 1 7.512 2.239 0.806 0.00 0.00 -0.296 NA ATOM 60 C LIG 1 6.372 1.895 1.696 0.00 0.00 +0.119 C BRANCH 59 61 ATOM 61 C LIG 1 7.980 3.622 1.053 0.00 0.00 +0.104 C BRANCH 61 62 ATOM 62 C LIG 1 9.134 3.830 2.083 0.00 0.00 +0.085 C ATOM 63 N LIG 1 10.469 4.151 1.496 0.00 0.00 -0.287 NA ATOM 64 C LIG 1 11.277 4.756 2.583 0.00 0.00 +0.103 C ATOM 65 C LIG 1 11.217 4.050 3.977 0.00 0.00 +0.065 C ATOM 66 C LIG 1 10.697 4.995 5.065 0.00 0.00 +0.025 C ATOM 67 N LIG 1 10.471 2.782 4.013 0.00 0.00 -0.311 NA ATOM 68 H LIG 1 10.284 2.502 4.977 0.00 0.00 +0.122 HD ATOM 69 C LIG 1 9.200 2.815 3.259 0.00 0.00 +0.101 C BRANCH 63 70 ATOM 70 C LIG 1 11.166 2.959 0.946 0.00 0.00 +0.181 C BRANCH 70 71 ATOM 71 C LIG 1 10.819 2.650 -0.518 0.00 0.00 +0.230 C ATOM 72 N LIG 1 11.246 1.420 -1.008 0.00 0.00 -0.295 N ATOM 73 C LIG 1 11.912 0.329 -0.303 0.00 0.00 +0.098 C ATOM 74 C LIG 1 12.218 -0.667 -1.429 0.00 0.00 +0.100 C ATOM 75 N LIG 1 12.551 -1.936 -0.858 0.00 0.00 -0.310 N ATOM 76 H LIG 1 12.138 -2.808 -1.171 0.00 0.00 +0.149 HD ATOM 77 C LIG 1 13.402 -2.006 0.216 0.00 0.00 +0.217 C ATOM 78 C LIG 1 14.083 -0.696 0.655 0.00 0.00 +0.081 C ATOM 79 O LIG 1 13.625 -3.091 0.742 0.00 0.00 -0.275 OA ATOM 80 C LIG 1 11.000 -0.560 -2.355 0.00 0.00 +0.001 C ATOM 81 C LIG 1 9.761 -1.300 -1.825 0.00 0.00 +0.014 C ATOM 82 C LIG 1 11.315 -1.052 -3.770 0.00 0.00 +0.014 C ATOM 83 C LIG 1 13.238 0.594 0.410 0.00 0.00 +0.037 C ATOM 84 C LIG 1 10.782 0.973 -2.324 0.00 0.00 +0.116 C ATOM 85 O LIG 1 10.245 3.448 -1.265 0.00 0.00 -0.274 OA BRANCH 78 86 ATOM 86 C LIG 1 15.460 -0.584 -0.033 0.00 0.00 +0.048 C BRANCH 86 87 ATOM 87 C LIG 1 16.554 -1.339 0.689 0.00 0.00 -0.046 A ATOM 88 C LIG 1 17.306 -0.703 1.690 0.00 0.00 +0.006 A ATOM 89 C LIG 1 18.316 -1.396 2.361 0.00 0.00 +0.038 A ATOM 90 C LIG 1 18.569 -2.723 2.037 0.00 0.00 +0.123 A ATOM 91 F LIG 1 19.538 -3.386 2.681 0.00 0.00 -0.205 F ATOM 92 C LIG 1 17.831 -3.371 1.054 0.00 0.00 +0.038 A ATOM 93 C LIG 1 16.824 -2.680 0.380 0.00 0.00 +0.006 A ENDBRANCH 86 87 ENDBRANCH 78 86 ENDBRANCH 70 71 ENDBRANCH 63 70 ENDBRANCH 61 62 ENDBRANCH 59 61 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 4 53 TORSDOF 20