REMARK Name = BDB015279 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.243 -1.596 1.460 0.00 0.00 +0.076 C ATOM 2 C LIG 1 0.657 -0.987 2.586 0.00 0.00 +0.019 C ATOM 3 C LIG 1 1.758 -0.898 1.563 0.00 0.00 -0.026 C ATOM 4 C LIG 1 2.882 -1.906 1.617 0.00 0.00 +0.019 C ATOM 5 C LIG 1 3.851 -0.751 1.210 0.00 0.00 +0.076 C ATOM 6 C LIG 1 2.723 0.256 1.588 0.00 0.00 +0.019 C ATOM 7 C LIG 1 0.760 -0.987 0.432 0.00 0.00 +0.019 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 -2.369 -1.568 0.249 0.00 0.00 -0.285 N ATOM 9 H LIG 1 -1.824 -2.143 -0.378 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 -1.721 -1.117 1.387 0.00 0.00 +0.220 C ATOM 11 O LIG 1 -2.235 -0.412 2.257 0.00 0.00 -0.275 OA BRANCH 8 19 ATOM 12 C LIG 1 -8.937 -0.286 1.179 0.00 0.00 +0.237 C ATOM 13 N LIG 1 -8.157 0.588 0.415 0.00 0.00 -0.284 N ATOM 14 C LIG 1 -8.245 0.761 -1.049 0.00 0.00 +0.167 C ATOM 15 C LIG 1 -7.637 -0.438 -1.773 0.00 0.00 +0.067 C ATOM 16 C LIG 1 -6.264 -0.744 -1.189 0.00 0.00 -0.040 A ATOM 17 C LIG 1 -5.867 -0.214 0.063 0.00 0.00 -0.025 A ATOM 18 C LIG 1 -4.580 -0.491 0.555 0.00 0.00 +0.028 A ATOM 19 C LIG 1 -3.688 -1.287 -0.164 0.00 0.00 +0.034 A ATOM 20 C LIG 1 -4.104 -1.832 -1.387 0.00 0.00 +0.023 A ATOM 21 C LIG 1 -5.382 -1.571 -1.892 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -6.772 0.715 0.866 0.00 0.00 +0.144 C ATOM 23 O LIG 1 -8.620 -0.544 2.350 0.00 0.00 -0.274 OA BRANCH 14 24 ATOM 24 C LIG 1 -9.560 1.323 -1.606 0.00 0.00 +0.234 C ATOM 25 N LIG 1 -9.978 2.466 -0.945 0.00 0.00 -0.307 N ATOM 26 H LIG 1 -9.323 2.885 -0.295 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 -10.112 0.884 -2.609 0.00 0.00 -0.274 OA BRANCH 25 28 ATOM 28 C LIG 1 -11.018 3.325 -1.493 0.00 0.00 +0.103 C ATOM 29 C LIG 1 -11.560 4.322 -0.480 0.00 0.00 -0.024 A ATOM 30 C LIG 1 -12.359 5.377 -0.968 0.00 0.00 -0.042 A ATOM 31 C LIG 1 -12.916 6.311 -0.086 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -12.675 6.208 1.282 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -11.897 5.164 1.775 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -12.659 5.429 -2.442 0.00 0.00 +0.035 C ATOM 35 C LIG 1 -11.406 5.170 -3.275 0.00 0.00 +0.007 C ATOM 36 C LIG 1 -11.349 4.223 0.902 0.00 0.00 +0.006 A ATOM 37 C LIG 1 -10.473 4.088 -2.718 0.00 0.00 +0.027 C ENDBRANCH 25 28 ENDBRANCH 14 24 BRANCH 12 38 ATOM 38 C LIG 1 -10.128 -1.063 0.554 0.00 0.00 +0.164 C BRANCH 38 39 ATOM 39 C LIG 1 -11.488 -0.901 1.312 0.00 0.00 -0.011 C ATOM 40 C LIG 1 -11.871 0.585 1.403 0.00 0.00 +0.013 C ATOM 41 C LIG 1 -11.476 -1.482 2.741 0.00 0.00 +0.013 C ATOM 42 C LIG 1 -12.607 -1.619 0.527 0.00 0.00 +0.013 C ENDBRANCH 38 39 BRANCH 38 44 ATOM 43 C LIG 1 -9.800 -3.334 -0.460 0.00 0.00 +0.230 C ATOM 44 N LIG 1 -9.667 -2.458 0.588 0.00 0.00 -0.302 N ATOM 45 H LIG 1 -9.194 -2.756 1.435 0.00 0.00 +0.150 HD ATOM 46 O LIG 1 -10.333 -3.031 -1.526 0.00 0.00 -0.274 OA BRANCH 43 47 ATOM 47 C LIG 1 -9.200 -4.732 -0.194 0.00 0.00 +0.137 C ATOM 48 C LIG 1 -7.689 -4.673 -0.410 0.00 0.00 +0.034 C BRANCH 47 50 ATOM 49 C LIG 1 -11.128 -6.117 -0.708 0.00 0.00 +0.101 C ATOM 50 N LIG 1 -9.781 -5.732 -1.121 0.00 0.00 -0.309 NA ATOM 51 H LIG 1 -9.857 -5.271 -2.037 0.00 0.00 +0.122 HD ENDBRANCH 47 50 ENDBRANCH 43 47 ENDBRANCH 38 44 ENDBRANCH 12 38 ENDBRANCH 8 19 ENDBRANCH 1 10 BRANCH 5 52 ATOM 52 C LIG 1 4.363 -0.737 -0.261 0.00 0.00 +0.216 C ATOM 53 N LIG 1 5.256 0.279 -0.530 0.00 0.00 -0.311 N ATOM 54 H LIG 1 5.558 0.879 0.243 0.00 0.00 +0.149 HD ATOM 55 O LIG 1 4.058 -1.559 -1.126 0.00 0.00 -0.276 OA BRANCH 53 56 ATOM 56 C LIG 1 6.048 0.277 -1.754 0.00 0.00 +0.092 C ATOM 57 C LIG 1 7.188 -0.741 -1.680 0.00 0.00 +0.131 C ATOM 58 N LIG 1 8.264 -0.029 -0.990 0.00 0.00 -0.287 N ATOM 59 C LIG 1 9.479 -0.554 -0.613 0.00 0.00 +0.237 C ATOM 60 O LIG 1 10.413 0.186 -0.283 0.00 0.00 -0.274 OA ATOM 61 C LIG 1 8.073 1.419 -1.090 0.00 0.00 +0.164 C ATOM 62 C LIG 1 6.810 1.588 -1.947 0.00 0.00 +0.055 C BRANCH 61 63 ATOM 63 C LIG 1 7.886 2.029 0.317 0.00 0.00 +0.234 C ATOM 64 N LIG 1 9.064 2.391 0.931 0.00 0.00 -0.307 N ATOM 65 H LIG 1 9.919 1.954 0.585 0.00 0.00 +0.149 HD ATOM 66 O LIG 1 6.784 2.140 0.852 0.00 0.00 -0.274 OA BRANCH 64 67 ATOM 67 C LIG 1 9.093 3.010 2.248 0.00 0.00 +0.103 C ATOM 68 C LIG 1 10.499 2.930 2.819 0.00 0.00 -0.024 A ATOM 69 C LIG 1 11.354 4.048 2.854 0.00 0.00 -0.042 A ATOM 70 C LIG 1 12.646 3.913 3.388 0.00 0.00 +0.004 A ATOM 71 C LIG 1 13.096 2.680 3.864 0.00 0.00 +0.000 A ATOM 72 C LIG 1 12.259 1.573 3.821 0.00 0.00 +0.000 A ATOM 73 C LIG 1 10.900 5.413 2.398 0.00 0.00 +0.035 C ATOM 74 C LIG 1 9.631 5.382 1.554 0.00 0.00 +0.007 C ATOM 75 C LIG 1 10.970 1.698 3.304 0.00 0.00 +0.006 A ATOM 76 C LIG 1 8.589 4.465 2.190 0.00 0.00 +0.027 C ENDBRANCH 64 67 ENDBRANCH 61 63 BRANCH 59 77 ATOM 77 C LIG 1 9.635 -2.097 -0.553 0.00 0.00 +0.164 C BRANCH 77 78 ATOM 78 C LIG 1 9.425 -2.688 0.880 0.00 0.00 -0.011 C ATOM 79 C LIG 1 9.480 -4.230 0.800 0.00 0.00 +0.013 C ATOM 80 C LIG 1 8.045 -2.297 1.447 0.00 0.00 +0.013 C ATOM 81 C LIG 1 10.505 -2.225 1.881 0.00 0.00 +0.013 C ENDBRANCH 77 78 BRANCH 77 82 ATOM 82 N LIG 1 10.985 -2.378 -1.060 0.00 0.00 -0.302 N ATOM 83 H LIG 1 11.729 -1.910 -0.557 0.00 0.00 +0.150 HD ATOM 84 C LIG 1 11.199 -2.604 -2.405 0.00 0.00 +0.230 C ATOM 85 O LIG 1 10.268 -2.760 -3.198 0.00 0.00 -0.274 OA BRANCH 84 86 ATOM 86 C LIG 1 12.688 -2.746 -2.824 0.00 0.00 +0.137 C ATOM 87 C LIG 1 13.507 -1.512 -2.448 0.00 0.00 +0.034 C BRANCH 86 88 ATOM 88 N LIG 1 12.762 -2.933 -4.289 0.00 0.00 -0.309 NA ATOM 89 H LIG 1 11.861 -3.317 -4.602 0.00 0.00 +0.122 HD ATOM 90 C LIG 1 13.830 -3.849 -4.665 0.00 0.00 +0.101 C ENDBRANCH 86 88 ENDBRANCH 84 86 ENDBRANCH 77 82 ENDBRANCH 59 77 ENDBRANCH 53 56 ENDBRANCH 5 52 TORSDOF 18