REMARK Name = BDB055906 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.144 1.494 -3.110 0.00 0.00 +0.070 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 3.754 -0.154 -1.348 0.00 0.00 +0.035 A ATOM 3 C LIG 1 3.114 -0.804 -2.402 0.00 0.00 +0.023 A ATOM 4 C LIG 1 1.965 -0.260 -2.986 0.00 0.00 +0.006 A ATOM 5 C LIG 1 1.426 0.947 -2.523 0.00 0.00 -0.043 A ATOM 6 C LIG 1 2.081 1.613 -1.482 0.00 0.00 +0.006 A ATOM 7 C LIG 1 3.237 1.071 -0.906 0.00 0.00 +0.023 A BRANCH 2 19 ATOM 8 C LIG 1 8.268 -0.337 0.336 0.00 0.00 +0.176 C ATOM 9 C LIG 1 9.433 -1.136 -0.275 0.00 0.00 +0.238 C ATOM 10 O LIG 1 9.982 -0.802 -1.327 0.00 0.00 -0.273 OA ATOM 11 N LIG 1 9.855 -2.238 0.492 0.00 0.00 -0.285 N ATOM 12 C LIG 1 9.610 -3.520 -0.167 0.00 0.00 +0.078 C ATOM 13 C LIG 1 10.827 -3.732 -1.084 0.00 0.00 +0.025 C ATOM 14 C LIG 1 11.946 -2.897 -0.450 0.00 0.00 +0.034 C ATOM 15 C LIG 1 8.275 -3.689 -0.904 0.00 0.00 +0.041 C ATOM 16 C LIG 1 7.067 -3.537 0.021 0.00 0.00 +0.111 C ATOM 17 N LIG 1 6.522 -2.176 0.065 0.00 0.00 -0.283 N ATOM 18 C LIG 1 5.513 -1.869 -0.854 0.00 0.00 +0.307 C ATOM 19 N LIG 1 4.883 -0.662 -0.664 0.00 0.00 -0.269 N ATOM 20 H LIG 1 5.220 -0.073 0.083 0.00 0.00 +0.156 HD ATOM 21 O LIG 1 5.218 -2.675 -1.737 0.00 0.00 -0.252 OA ATOM 22 C LIG 1 11.298 -2.252 0.776 0.00 0.00 +0.162 C ATOM 23 C LIG 1 7.181 -1.223 0.980 0.00 0.00 +0.141 C BRANCH 8 25 ATOM 24 C LIG 1 7.020 1.662 -0.447 0.00 0.00 +0.230 C ATOM 25 N LIG 1 7.784 0.551 -0.728 0.00 0.00 -0.301 N ATOM 26 H LIG 1 8.348 0.539 -1.571 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 6.508 1.796 0.666 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 6.777 2.626 -1.647 0.00 0.00 +0.137 C ATOM 29 C LIG 1 8.044 2.926 -2.453 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 6.898 4.749 -0.389 0.00 0.00 +0.101 C ATOM 31 N LIG 1 6.086 3.868 -1.220 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 5.782 4.376 -2.047 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 8 25 BRANCH 22 33 ATOM 33 C LIG 1 11.886 -0.912 1.273 0.00 0.00 +0.234 C ATOM 34 N LIG 1 13.253 -0.793 1.164 0.00 0.00 -0.303 N ATOM 35 H LIG 1 13.775 -1.461 0.616 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 11.190 -0.057 1.821 0.00 0.00 -0.274 OA BRANCH 34 37 ATOM 37 C LIG 1 13.919 0.478 1.423 0.00 0.00 +0.134 C BRANCH 37 38 ATOM 38 C LIG 1 15.354 0.208 1.871 0.00 0.00 -0.023 A ATOM 39 C LIG 1 15.559 -0.505 3.071 0.00 0.00 +0.006 A ATOM 40 C LIG 1 16.847 -0.811 3.518 0.00 0.00 +0.000 A ATOM 41 C LIG 1 17.953 -0.400 2.781 0.00 0.00 +0.000 A ATOM 42 C LIG 1 17.775 0.321 1.605 0.00 0.00 +0.000 A ATOM 43 C LIG 1 16.486 0.626 1.156 0.00 0.00 +0.006 A ENDBRANCH 37 38 BRANCH 37 44 ATOM 44 C LIG 1 13.762 1.411 0.223 0.00 0.00 -0.023 A ATOM 45 C LIG 1 13.431 2.760 0.429 0.00 0.00 +0.006 A ATOM 46 C LIG 1 13.294 3.635 -0.651 0.00 0.00 +0.000 A ATOM 47 C LIG 1 13.486 3.175 -1.951 0.00 0.00 +0.000 A ATOM 48 C LIG 1 13.816 1.841 -2.175 0.00 0.00 +0.000 A ATOM 49 C LIG 1 13.951 0.963 -1.097 0.00 0.00 +0.006 A ENDBRANCH 37 44 ENDBRANCH 34 37 ENDBRANCH 22 33 ENDBRANCH 2 19 ENDBRANCH 1 5 BRANCH 1 50 ATOM 50 C LIG 1 -1.092 0.774 -2.621 0.00 0.00 -0.043 A ATOM 51 C LIG 1 -1.602 -0.327 -3.317 0.00 0.00 +0.006 A ATOM 52 C LIG 1 -2.704 -1.033 -2.825 0.00 0.00 +0.023 A ATOM 53 C LIG 1 -3.320 -0.659 -1.623 0.00 0.00 +0.035 A ATOM 54 C LIG 1 -2.828 0.453 -0.939 0.00 0.00 +0.023 A ATOM 55 C LIG 1 -1.717 1.155 -1.425 0.00 0.00 +0.006 A BRANCH 53 56 ATOM 56 N LIG 1 -4.408 -1.449 -1.185 0.00 0.00 -0.269 N ATOM 57 H LIG 1 -4.542 -2.298 -1.706 0.00 0.00 +0.156 HD ATOM 58 C LIG 1 -5.086 -1.354 0.006 0.00 0.00 +0.307 C ATOM 59 N LIG 1 -6.169 -2.226 0.143 0.00 0.00 -0.283 N ATOM 60 C LIG 1 -6.792 -2.284 1.463 0.00 0.00 +0.141 C ATOM 61 C LIG 1 -7.838 -1.211 1.796 0.00 0.00 +0.176 C ATOM 62 C LIG 1 -8.049 -0.003 0.859 0.00 0.00 +0.238 C ATOM 63 O LIG 1 -7.858 1.143 1.273 0.00 0.00 -0.273 OA ATOM 64 N LIG 1 -8.740 -0.206 -0.330 0.00 0.00 -0.285 N ATOM 65 C LIG 1 -8.421 -1.105 -1.441 0.00 0.00 +0.078 C ATOM 66 C LIG 1 -9.580 -0.856 -2.417 0.00 0.00 +0.025 C ATOM 67 C LIG 1 -9.844 0.634 -2.265 0.00 0.00 +0.034 C ATOM 68 C LIG 1 -8.285 -2.593 -1.134 0.00 0.00 +0.041 C ATOM 69 C LIG 1 -9.637 0.866 -0.772 0.00 0.00 +0.162 C ATOM 70 C LIG 1 -6.827 -2.993 -0.911 0.00 0.00 +0.111 C ATOM 71 O LIG 1 -4.802 -0.578 0.914 0.00 0.00 -0.252 OA BRANCH 61 72 ATOM 72 N LIG 1 -9.190 -1.757 2.030 0.00 0.00 -0.301 N ATOM 73 H LIG 1 -9.966 -1.293 1.551 0.00 0.00 +0.150 HD ATOM 74 C LIG 1 -9.487 -2.515 3.138 0.00 0.00 +0.230 C ATOM 75 O LIG 1 -8.621 -2.985 3.872 0.00 0.00 -0.274 OA BRANCH 74 76 ATOM 76 C LIG 1 -11.002 -2.728 3.376 0.00 0.00 +0.137 C ATOM 77 C LIG 1 -11.603 -1.449 3.955 0.00 0.00 +0.034 C BRANCH 76 78 ATOM 78 N LIG 1 -11.230 -3.825 4.345 0.00 0.00 -0.309 NA ATOM 79 H LIG 1 -10.521 -3.720 5.080 0.00 0.00 +0.122 HD ATOM 80 C LIG 1 -11.055 -5.136 3.727 0.00 0.00 +0.101 C ENDBRANCH 76 78 ENDBRANCH 74 76 ENDBRANCH 61 72 BRANCH 69 81 ATOM 81 C LIG 1 -10.960 0.724 0.013 0.00 0.00 +0.234 C ATOM 82 N LIG 1 -11.794 1.813 -0.070 0.00 0.00 -0.303 N ATOM 83 H LIG 1 -11.446 2.678 -0.466 0.00 0.00 +0.150 HD ATOM 84 O LIG 1 -11.247 -0.295 0.647 0.00 0.00 -0.274 OA BRANCH 82 85 ATOM 85 C LIG 1 -13.034 1.890 0.687 0.00 0.00 +0.134 C BRANCH 85 86 ATOM 86 C LIG 1 -14.260 1.536 -0.151 0.00 0.00 -0.023 A ATOM 87 C LIG 1 -15.435 1.118 0.500 0.00 0.00 +0.006 A ATOM 88 C LIG 1 -16.582 0.789 -0.226 0.00 0.00 +0.000 A ATOM 89 C LIG 1 -16.572 0.873 -1.616 0.00 0.00 +0.000 A ATOM 90 C LIG 1 -15.421 1.292 -2.279 0.00 0.00 +0.000 A ATOM 91 C LIG 1 -14.274 1.623 -1.554 0.00 0.00 +0.006 A ENDBRANCH 85 86 BRANCH 85 92 ATOM 92 C LIG 1 -13.100 3.243 1.385 0.00 0.00 -0.023 A ATOM 93 C LIG 1 -12.430 3.403 2.612 0.00 0.00 +0.006 A ATOM 94 C LIG 1 -12.430 4.630 3.275 0.00 0.00 +0.000 A ATOM 95 C LIG 1 -13.097 5.720 2.720 0.00 0.00 +0.000 A ATOM 96 C LIG 1 -13.760 5.583 1.501 0.00 0.00 +0.000 A ATOM 97 C LIG 1 -13.753 4.356 0.831 0.00 0.00 +0.006 A ENDBRANCH 85 92 ENDBRANCH 82 85 ENDBRANCH 69 81 ENDBRANCH 53 56 ENDBRANCH 1 50 TORSDOF 18