REMARK Name = BDB055136 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.655 0.360 1.708 0.00 0.00 -0.047 A ATOM 2 C LIG 1 1.807 -0.736 2.565 0.00 0.00 +0.004 A ATOM 3 C LIG 1 0.836 -1.737 2.612 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.299 -1.670 1.794 0.00 0.00 -0.047 A ATOM 5 C LIG 1 -0.447 -0.578 0.929 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.517 0.432 0.893 0.00 0.00 +0.004 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -1.345 -2.756 1.855 0.00 0.00 +0.035 C BRANCH 7 8 ATOM 8 C LIG 1 -2.472 -2.473 2.857 0.00 0.00 +0.006 C BRANCH 8 9 ATOM 9 C LIG 1 -3.484 -1.440 2.354 0.00 0.00 +0.024 C BRANCH 9 10 ATOM 10 C LIG 1 -4.650 -1.284 3.331 0.00 0.00 +0.145 C BRANCH 10 11 ATOM 11 N LIG 1 -5.684 -0.351 2.935 0.00 0.00 -0.251 N ATOM 12 N LIG 1 -6.713 -0.132 3.778 0.00 0.00 -0.065 NA ATOM 13 N LIG 1 -7.513 0.762 3.217 0.00 0.00 -0.132 NA ATOM 14 C LIG 1 -6.977 1.119 2.000 0.00 0.00 +0.107 A ATOM 15 C LIG 1 -5.820 0.388 1.801 0.00 0.00 +0.135 A BRANCH 14 16 ATOM 16 C LIG 1 -7.649 2.124 1.110 0.00 0.00 +0.155 C BRANCH 16 17 ATOM 17 C LIG 1 -6.727 3.332 1.056 0.00 0.00 -0.021 A ATOM 18 C LIG 1 -6.280 3.805 -0.190 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -5.449 4.923 -0.274 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -5.050 5.586 0.884 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -5.492 5.140 2.128 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.327 4.025 2.215 0.00 0.00 +0.006 A ENDBRANCH 16 17 BRANCH 16 23 ATOM 23 N LIG 1 -8.955 2.465 1.639 0.00 0.00 -0.301 N ATOM 24 H LIG 1 -9.294 1.830 2.349 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 -9.889 3.065 0.828 0.00 0.00 +0.234 C ATOM 26 O LIG 1 -9.645 3.414 -0.326 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 -11.274 3.316 1.459 0.00 0.00 +0.162 C ATOM 28 N LIG 1 -12.416 2.811 0.693 0.00 0.00 -0.285 N ATOM 29 C LIG 1 -13.606 3.075 1.512 0.00 0.00 +0.077 C ATOM 30 C LIG 1 -14.788 2.113 1.351 0.00 0.00 +0.023 C ATOM 31 C LIG 1 -15.410 2.102 -0.048 0.00 0.00 +0.010 C ATOM 32 C LIG 1 -14.398 2.155 -1.208 0.00 0.00 +0.044 C ATOM 33 C LIG 1 -13.217 1.177 -1.023 0.00 0.00 +0.164 C ATOM 34 C LIG 1 -13.090 3.101 2.973 0.00 0.00 +0.025 C ATOM 35 C LIG 1 -12.303 1.505 0.193 0.00 0.00 +0.237 C ATOM 36 O LIG 1 -11.507 0.689 0.655 0.00 0.00 -0.274 OA ATOM 37 C LIG 1 -11.576 2.890 2.883 0.00 0.00 +0.034 C BRANCH 33 38 ATOM 38 N LIG 1 -13.620 -0.224 -0.912 0.00 0.00 -0.302 N ATOM 39 H LIG 1 -13.781 -0.597 0.018 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -13.635 -1.078 -1.992 0.00 0.00 +0.231 C ATOM 41 O LIG 1 -13.390 -0.699 -3.138 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C LIG 1 -13.999 -2.543 -1.641 0.00 0.00 +0.140 C BRANCH 42 43 ATOM 43 N LIG 1 -14.443 -3.228 -2.872 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 -13.723 -3.125 -3.589 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 -14.810 -4.619 -2.692 0.00 0.00 +0.101 C ENDBRANCH 42 43 BRANCH 42 46 ATOM 46 C LIG 1 -12.837 -3.210 -0.882 0.00 0.00 +0.025 C ATOM 47 C LIG 1 -11.574 -3.432 -1.712 0.00 0.00 +0.006 C ENDBRANCH 42 46 ENDBRANCH 40 42 ENDBRANCH 33 38 BRANCH 32 48 ATOM 48 C LIG 1 -15.094 2.007 -2.570 0.00 0.00 +0.161 C BRANCH 48 49 ATOM 49 O LIG 1 -15.905 0.845 -2.639 0.00 0.00 -0.395 OA ATOM 50 H LIG 1 -15.453 0.226 -3.255 0.00 0.00 +0.209 HD ENDBRANCH 48 49 ENDBRANCH 32 48 ENDBRANCH 25 27 ENDBRANCH 16 23 ENDBRANCH 14 16 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 51 ATOM 51 C LIG 1 2.713 1.435 1.649 0.00 0.00 +0.035 C BRANCH 51 52 ATOM 52 C LIG 1 3.991 1.025 0.896 0.00 0.00 +0.006 C BRANCH 52 53 ATOM 53 C LIG 1 3.771 0.787 -0.606 0.00 0.00 +0.024 C BRANCH 53 54 ATOM 54 C LIG 1 3.535 -0.679 -0.974 0.00 0.00 +0.145 C BRANCH 54 58 ATOM 55 C LIG 1 6.601 -2.281 -1.915 0.00 0.00 +0.107 A ATOM 56 N LIG 1 6.403 -2.717 -0.621 0.00 0.00 -0.132 NA ATOM 57 N LIG 1 5.276 -2.182 -0.170 0.00 0.00 -0.065 NA ATOM 58 N LIG 1 4.771 -1.416 -1.153 0.00 0.00 -0.251 N ATOM 59 C LIG 1 5.557 -1.447 -2.264 0.00 0.00 +0.135 A BRANCH 55 60 ATOM 60 C LIG 1 7.790 -2.689 -2.727 0.00 0.00 +0.155 C BRANCH 60 61 ATOM 61 C LIG 1 7.348 -3.874 -3.571 0.00 0.00 -0.021 A ATOM 62 C LIG 1 7.445 -3.800 -4.973 0.00 0.00 +0.006 A ATOM 63 C LIG 1 7.053 -4.874 -5.777 0.00 0.00 +0.000 A ATOM 64 C LIG 1 6.564 -6.041 -5.195 0.00 0.00 +0.000 A ATOM 65 C LIG 1 6.474 -6.140 -3.807 0.00 0.00 +0.000 A ATOM 66 C LIG 1 6.868 -5.069 -3.002 0.00 0.00 +0.006 A ENDBRANCH 60 61 BRANCH 60 68 ATOM 67 C LIG 1 10.136 -2.486 -1.998 0.00 0.00 +0.234 C ATOM 68 N LIG 1 8.889 -3.051 -1.860 0.00 0.00 -0.301 N ATOM 69 H LIG 1 8.638 -3.540 -1.013 0.00 0.00 +0.150 HD ATOM 70 O LIG 1 10.407 -1.693 -2.904 0.00 0.00 -0.274 OA BRANCH 67 78 ATOM 71 C LIG 1 13.169 0.209 -0.593 0.00 0.00 +0.164 C ATOM 72 C LIG 1 14.569 -0.416 -0.762 0.00 0.00 +0.044 C ATOM 73 C LIG 1 15.073 -1.165 0.488 0.00 0.00 +0.010 C ATOM 74 C LIG 1 14.023 -2.014 1.198 0.00 0.00 +0.023 C ATOM 75 C LIG 1 13.153 -2.857 0.258 0.00 0.00 +0.077 C ATOM 76 C LIG 1 12.138 -3.711 1.057 0.00 0.00 +0.025 C ATOM 77 C LIG 1 10.803 -3.582 0.315 0.00 0.00 +0.034 C ATOM 78 C LIG 1 11.214 -3.037 -1.040 0.00 0.00 +0.162 C ATOM 79 N LIG 1 12.338 -2.147 -0.734 0.00 0.00 -0.285 N ATOM 80 C LIG 1 12.023 -0.824 -0.406 0.00 0.00 +0.237 C ATOM 81 O LIG 1 10.904 -0.476 -0.013 0.00 0.00 -0.274 OA BRANCH 71 83 ATOM 82 C LIG 1 13.305 2.504 0.359 0.00 0.00 +0.231 C ATOM 83 N LIG 1 13.070 1.157 0.525 0.00 0.00 -0.302 N ATOM 84 H LIG 1 12.422 0.895 1.258 0.00 0.00 +0.150 HD ATOM 85 O LIG 1 13.769 2.987 -0.675 0.00 0.00 -0.274 OA BRANCH 82 86 ATOM 86 C LIG 1 12.904 3.369 1.583 0.00 0.00 +0.140 C BRANCH 86 87 ATOM 87 N LIG 1 13.894 4.449 1.744 0.00 0.00 -0.309 NA ATOM 88 H LIG 1 13.923 5.001 0.884 0.00 0.00 +0.122 HD ATOM 89 C LIG 1 13.664 5.292 2.901 0.00 0.00 +0.101 C ENDBRANCH 86 87 BRANCH 86 91 ATOM 90 C LIG 1 11.182 4.849 0.339 0.00 0.00 +0.006 C ATOM 91 C LIG 1 11.436 3.805 1.426 0.00 0.00 +0.025 C ENDBRANCH 86 91 ENDBRANCH 82 86 ENDBRANCH 71 83 BRANCH 72 92 ATOM 92 C LIG 1 15.607 0.612 -1.233 0.00 0.00 +0.161 C BRANCH 92 93 ATOM 93 O LIG 1 16.816 -0.061 -1.590 0.00 0.00 -0.395 OA ATOM 94 H LIG 1 17.419 0.625 -1.921 0.00 0.00 +0.209 HD ENDBRANCH 92 93 ENDBRANCH 72 92 ENDBRANCH 67 78 ENDBRANCH 60 68 ENDBRANCH 55 60 ENDBRANCH 54 58 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 30