REMARK Name = BDB055899 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.333 2.038 -0.714 0.00 0.00 -0.047 A ATOM 2 C LIG 1 0.841 1.381 -1.849 0.00 0.00 +0.004 A ATOM 3 C LIG 1 -0.062 0.321 -1.722 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.478 -0.107 -0.457 0.00 0.00 -0.047 A ATOM 5 C LIG 1 0.009 0.554 0.677 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.906 1.615 0.550 0.00 0.00 +0.004 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -1.458 -1.244 -0.311 0.00 0.00 +0.044 C BRANCH 7 8 ATOM 8 C LIG 1 -2.892 -0.732 -0.192 0.00 0.00 +0.100 C BRANCH 8 9 ATOM 9 C LIG 1 -3.882 -1.863 0.025 0.00 0.00 +0.216 C ATOM 10 N LIG 1 -5.245 -1.525 0.047 0.00 0.00 -0.299 N ATOM 11 C LIG 1 -6.162 -2.655 0.333 0.00 0.00 +0.139 C ATOM 12 C LIG 1 -7.670 -2.497 0.044 0.00 0.00 +0.176 C ATOM 13 C LIG 1 -8.381 -1.874 1.266 0.00 0.00 +0.238 C ATOM 14 O LIG 1 -8.763 -2.543 2.226 0.00 0.00 -0.273 OA ATOM 15 N LIG 1 -8.448 -0.482 1.271 0.00 0.00 -0.285 N ATOM 16 C LIG 1 -7.489 0.230 2.107 0.00 0.00 +0.078 C ATOM 17 C LIG 1 -7.992 1.664 2.013 0.00 0.00 +0.025 C ATOM 18 C LIG 1 -9.503 1.489 2.127 0.00 0.00 +0.034 C ATOM 19 C LIG 1 -6.005 0.089 1.761 0.00 0.00 +0.041 C ATOM 20 C LIG 1 -9.771 0.084 1.564 0.00 0.00 +0.162 C ATOM 21 C LIG 1 -5.708 -0.150 0.284 0.00 0.00 +0.109 C ATOM 22 O LIG 1 -3.491 -3.020 0.186 0.00 0.00 -0.276 OA BRANCH 12 23 ATOM 23 N LIG 1 -7.975 -1.817 -1.219 0.00 0.00 -0.301 N ATOM 24 H LIG 1 -8.785 -1.198 -1.222 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 -7.595 -2.372 -2.423 0.00 0.00 +0.230 C ATOM 26 O LIG 1 -6.950 -3.418 -2.484 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 -8.032 -1.618 -3.700 0.00 0.00 +0.137 C ATOM 28 C LIG 1 -8.083 -0.097 -3.560 0.00 0.00 +0.034 C BRANCH 27 29 ATOM 29 N LIG 1 -9.245 -2.203 -4.305 0.00 0.00 -0.309 NA ATOM 30 H LIG 1 -9.422 -1.745 -5.196 0.00 0.00 +0.122 HD ATOM 31 C LIG 1 -10.439 -2.130 -3.483 0.00 0.00 +0.101 C ENDBRANCH 27 29 ENDBRANCH 25 27 ENDBRANCH 12 23 BRANCH 20 32 ATOM 32 C LIG 1 -10.680 0.126 0.321 0.00 0.00 +0.234 C ATOM 33 N LIG 1 -11.933 0.645 0.570 0.00 0.00 -0.303 N ATOM 34 H LIG 1 -12.243 0.713 1.531 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 -10.315 -0.268 -0.785 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 -12.997 0.602 -0.424 0.00 0.00 +0.134 C BRANCH 36 37 ATOM 37 C LIG 1 -13.786 -0.684 -0.192 0.00 0.00 -0.023 A ATOM 38 C LIG 1 -13.607 -1.783 -1.047 0.00 0.00 +0.006 A ATOM 39 C LIG 1 -14.294 -2.978 -0.825 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -15.168 -3.092 0.254 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -15.351 -2.014 1.117 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -14.662 -0.819 0.900 0.00 0.00 +0.006 A ENDBRANCH 36 37 BRANCH 36 43 ATOM 43 C LIG 1 -13.846 1.876 -0.416 0.00 0.00 -0.023 A ATOM 44 C LIG 1 -15.089 1.904 -1.077 0.00 0.00 +0.006 A ATOM 45 C LIG 1 -15.866 3.065 -1.101 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -15.409 4.226 -0.486 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -14.166 4.231 0.143 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -13.389 3.070 0.172 0.00 0.00 +0.006 A ENDBRANCH 36 43 ENDBRANCH 33 36 ENDBRANCH 20 32 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 49 ATOM 49 C LIG 1 2.347 3.153 -0.849 0.00 0.00 +0.044 C BRANCH 49 50 ATOM 50 C LIG 1 3.783 2.621 -0.860 0.00 0.00 +0.100 C BRANCH 50 61 ATOM 51 C LIG 1 7.331 0.722 2.336 0.00 0.00 +0.176 C ATOM 52 C LIG 1 7.402 -0.783 2.015 0.00 0.00 +0.238 C ATOM 53 O LIG 1 7.003 -1.653 2.784 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 7.768 -1.076 0.707 0.00 0.00 -0.285 N ATOM 55 C LIG 1 6.716 -1.556 -0.179 0.00 0.00 +0.078 C ATOM 56 C LIG 1 7.498 -2.099 -1.372 0.00 0.00 +0.025 C ATOM 57 C LIG 1 8.654 -2.816 -0.681 0.00 0.00 +0.034 C ATOM 58 C LIG 1 5.657 -0.517 -0.557 0.00 0.00 +0.041 C ATOM 59 C LIG 1 6.136 0.935 -0.504 0.00 0.00 +0.109 C ATOM 60 N LIG 1 5.558 1.665 0.636 0.00 0.00 -0.299 N ATOM 61 C LIG 1 4.348 2.375 0.536 0.00 0.00 +0.216 C ATOM 62 O LIG 1 3.778 2.820 1.534 0.00 0.00 -0.276 OA ATOM 63 C LIG 1 8.958 -1.917 0.523 0.00 0.00 +0.162 C ATOM 64 C LIG 1 5.931 1.290 2.023 0.00 0.00 +0.139 C BRANCH 63 65 ATOM 65 C LIG 1 10.192 -1.038 0.252 0.00 0.00 +0.234 C ATOM 66 N LIG 1 11.389 -1.709 0.316 0.00 0.00 -0.303 N ATOM 67 H LIG 1 11.418 -2.675 0.610 0.00 0.00 +0.150 HD ATOM 68 O LIG 1 10.106 0.160 -0.013 0.00 0.00 -0.274 OA BRANCH 66 69 ATOM 69 C LIG 1 12.666 -1.050 0.088 0.00 0.00 +0.134 C BRANCH 69 70 ATOM 70 C LIG 1 13.129 -1.138 -1.364 0.00 0.00 -0.023 A ATOM 71 C LIG 1 12.683 -2.137 -2.247 0.00 0.00 +0.006 A ATOM 72 C LIG 1 13.149 -2.189 -3.563 0.00 0.00 +0.000 A ATOM 73 C LIG 1 14.072 -1.250 -4.018 0.00 0.00 +0.000 A ATOM 74 C LIG 1 14.533 -0.258 -3.156 0.00 0.00 +0.000 A ATOM 75 C LIG 1 14.068 -0.203 -1.840 0.00 0.00 +0.006 A ENDBRANCH 69 70 BRANCH 69 76 ATOM 76 C LIG 1 13.678 -1.587 1.092 0.00 0.00 -0.023 A ATOM 77 C LIG 1 14.374 -2.791 0.885 0.00 0.00 +0.006 A ATOM 78 C LIG 1 15.264 -3.275 1.846 0.00 0.00 +0.000 A ATOM 79 C LIG 1 15.465 -2.571 3.031 0.00 0.00 +0.000 A ATOM 80 C LIG 1 14.774 -1.383 3.257 0.00 0.00 +0.000 A ATOM 81 C LIG 1 13.884 -0.896 2.299 0.00 0.00 +0.006 A ENDBRANCH 69 76 ENDBRANCH 66 69 ENDBRANCH 63 65 BRANCH 51 83 ATOM 82 C LIG 1 8.803 2.716 2.224 0.00 0.00 +0.230 C ATOM 83 N LIG 1 8.421 1.488 1.740 0.00 0.00 -0.301 N ATOM 84 H LIG 1 8.909 1.099 0.931 0.00 0.00 +0.150 HD ATOM 85 O LIG 1 8.283 3.232 3.211 0.00 0.00 -0.274 OA BRANCH 82 86 ATOM 86 C LIG 1 9.961 3.376 1.443 0.00 0.00 +0.137 C ATOM 87 C LIG 1 11.285 2.817 1.954 0.00 0.00 +0.034 C BRANCH 86 89 ATOM 88 C LIG 1 8.888 5.483 0.883 0.00 0.00 +0.101 C ATOM 89 N LIG 1 9.957 4.843 1.639 0.00 0.00 -0.309 NA ATOM 90 H LIG 1 9.779 5.010 2.633 0.00 0.00 +0.122 HD ENDBRANCH 86 89 ENDBRANCH 82 86 ENDBRANCH 51 83 ENDBRANCH 50 61 ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 20