REMARK Name = BDB054986 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.763 0.355 0.911 0.00 0.00 -0.047 A ATOM 2 C LIG 1 -1.829 1.236 1.131 0.00 0.00 +0.004 A ATOM 3 C LIG 1 -2.498 1.254 2.358 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -2.131 0.376 3.385 0.00 0.00 -0.047 A ATOM 5 C LIG 1 -1.095 -0.538 3.146 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.419 -0.550 1.921 0.00 0.00 +0.004 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.709 0.498 4.775 0.00 0.00 +0.035 C BRANCH 7 8 ATOM 8 C LIG 1 -4.230 0.639 4.899 0.00 0.00 +0.005 C BRANCH 8 9 ATOM 9 C LIG 1 -5.000 -0.674 4.715 0.00 0.00 +0.009 C BRANCH 9 10 ATOM 10 C LIG 1 -5.496 -0.954 3.294 0.00 0.00 +0.096 C BRANCH 10 11 ATOM 11 C LIG 1 -6.628 -0.026 2.859 0.00 0.00 +0.216 C ATOM 12 N LIG 1 -7.257 -0.297 1.645 0.00 0.00 -0.299 N ATOM 13 C LIG 1 -8.341 0.606 1.218 0.00 0.00 +0.139 C ATOM 14 C LIG 1 -8.086 1.339 -0.118 0.00 0.00 +0.176 C ATOM 15 C LIG 1 -8.885 0.589 -1.193 0.00 0.00 +0.238 C ATOM 16 O LIG 1 -10.036 0.943 -1.491 0.00 0.00 -0.273 OA ATOM 17 N LIG 1 -8.357 -0.582 -1.701 0.00 0.00 -0.285 N ATOM 18 C LIG 1 -6.948 -0.996 -1.745 0.00 0.00 +0.078 C ATOM 19 C LIG 1 -6.996 -2.358 -2.461 0.00 0.00 +0.025 C ATOM 20 C LIG 1 -8.161 -2.207 -3.427 0.00 0.00 +0.034 C ATOM 21 C LIG 1 -6.158 -1.100 -0.431 0.00 0.00 +0.041 C ATOM 22 C LIG 1 -9.169 -1.379 -2.636 0.00 0.00 +0.162 C ATOM 23 C LIG 1 -6.985 -1.468 0.798 0.00 0.00 +0.109 C ATOM 24 O LIG 1 -6.964 0.930 3.561 0.00 0.00 -0.276 OA BRANCH 22 25 ATOM 25 C LIG 1 -10.151 -2.252 -1.823 0.00 0.00 +0.234 C ATOM 26 N LIG 1 -11.273 -1.568 -1.410 0.00 0.00 -0.303 N ATOM 27 H LIG 1 -11.218 -0.550 -1.438 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 -9.924 -3.421 -1.517 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 -12.231 -2.137 -0.480 0.00 0.00 +0.134 C BRANCH 29 30 ATOM 30 C LIG 1 -13.683 -1.869 -0.884 0.00 0.00 -0.023 A ATOM 31 C LIG 1 -14.715 -2.525 -0.184 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -16.054 -2.319 -0.519 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -16.388 -1.455 -1.558 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -15.382 -0.800 -2.265 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -14.040 -1.006 -1.933 0.00 0.00 +0.006 A ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 C LIG 1 -11.888 -1.659 0.931 0.00 0.00 -0.023 A ATOM 37 C LIG 1 -11.083 -2.458 1.760 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -10.742 -2.032 3.045 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -11.198 -0.805 3.522 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -11.984 0.006 2.707 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -12.320 -0.413 1.417 0.00 0.00 +0.006 A ENDBRANCH 29 36 ENDBRANCH 26 29 ENDBRANCH 22 25 BRANCH 14 42 ATOM 42 N LIG 1 -8.582 2.718 -0.087 0.00 0.00 -0.301 N ATOM 43 H LIG 1 -9.546 2.842 0.196 0.00 0.00 +0.150 HD ATOM 44 C LIG 1 -8.071 3.645 -0.976 0.00 0.00 +0.230 C ATOM 45 O LIG 1 -7.119 3.401 -1.718 0.00 0.00 -0.274 OA BRANCH 44 46 ATOM 46 C LIG 1 -8.805 5.003 -0.969 0.00 0.00 +0.137 C ATOM 47 C LIG 1 -10.111 4.870 -1.749 0.00 0.00 +0.034 C BRANCH 46 48 ATOM 48 N LIG 1 -7.981 6.058 -1.604 0.00 0.00 -0.309 NA ATOM 49 H LIG 1 -7.548 5.646 -2.436 0.00 0.00 +0.122 HD ATOM 50 C LIG 1 -6.907 6.509 -0.722 0.00 0.00 +0.101 C ENDBRANCH 46 48 ENDBRANCH 44 46 ENDBRANCH 14 42 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 51 ATOM 51 C LIG 1 0.077 0.457 -0.341 0.00 0.00 +0.035 C BRANCH 51 52 ATOM 52 C LIG 1 1.081 1.609 -0.208 0.00 0.00 +0.005 C BRANCH 52 53 ATOM 53 C LIG 1 1.989 1.799 -1.429 0.00 0.00 +0.009 C BRANCH 53 54 ATOM 54 C LIG 1 3.042 0.709 -1.664 0.00 0.00 +0.096 C BRANCH 54 65 ATOM 55 C LIG 1 7.581 -0.972 -0.116 0.00 0.00 +0.176 C ATOM 56 C LIG 1 8.466 -0.301 -1.173 0.00 0.00 +0.238 C ATOM 57 O LIG 1 9.115 0.725 -1.010 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 8.564 -1.097 -2.335 0.00 0.00 -0.285 N ATOM 59 C LIG 1 7.748 -0.613 -3.445 0.00 0.00 +0.078 C ATOM 60 C LIG 1 8.682 0.303 -4.262 0.00 0.00 +0.025 C ATOM 61 C LIG 1 10.101 0.011 -3.757 0.00 0.00 +0.034 C ATOM 62 C LIG 1 6.413 0.072 -3.093 0.00 0.00 +0.041 C ATOM 63 C LIG 1 5.506 -0.784 -2.197 0.00 0.00 +0.109 C ATOM 64 N LIG 1 5.259 -0.158 -0.885 0.00 0.00 -0.299 N ATOM 65 C LIG 1 4.169 0.689 -0.637 0.00 0.00 +0.216 C ATOM 66 O LIG 1 4.109 1.375 0.382 0.00 0.00 -0.276 OA ATOM 67 C LIG 1 9.936 -1.207 -2.856 0.00 0.00 +0.162 C ATOM 68 C LIG 1 6.348 -0.094 0.133 0.00 0.00 +0.139 C BRANCH 55 70 ATOM 69 C LIG 1 8.774 -0.430 2.030 0.00 0.00 +0.230 C ATOM 70 N LIG 1 8.463 -1.302 1.010 0.00 0.00 -0.301 N ATOM 71 H LIG 1 9.229 -1.919 0.741 0.00 0.00 +0.150 HD ATOM 72 O LIG 1 8.199 0.641 2.197 0.00 0.00 -0.274 OA BRANCH 69 73 ATOM 73 C LIG 1 9.967 -0.899 2.917 0.00 0.00 +0.137 C ATOM 74 C LIG 1 9.796 -2.332 3.424 0.00 0.00 +0.034 C BRANCH 73 76 ATOM 75 C LIG 1 9.287 0.032 5.099 0.00 0.00 +0.101 C ATOM 76 N LIG 1 10.245 0.075 4.001 0.00 0.00 -0.309 NA ATOM 77 H LIG 1 10.180 1.009 3.579 0.00 0.00 +0.122 HD ENDBRANCH 73 76 ENDBRANCH 69 73 ENDBRANCH 55 70 BRANCH 67 78 ATOM 78 C LIG 1 10.987 -1.468 -1.740 0.00 0.00 +0.234 C ATOM 79 N LIG 1 12.263 -1.026 -2.008 0.00 0.00 -0.303 N ATOM 80 H LIG 1 12.392 -0.343 -2.739 0.00 0.00 +0.150 HD ATOM 81 O LIG 1 10.694 -2.081 -0.711 0.00 0.00 -0.274 OA BRANCH 79 82 ATOM 82 C LIG 1 13.266 -0.959 -0.948 0.00 0.00 +0.134 C BRANCH 82 83 ATOM 83 C LIG 1 13.428 0.501 -0.516 0.00 0.00 -0.023 A ATOM 84 C LIG 1 12.365 1.123 0.167 0.00 0.00 +0.006 A ATOM 85 C LIG 1 12.442 2.459 0.563 0.00 0.00 +0.000 A ATOM 86 C LIG 1 13.585 3.201 0.285 0.00 0.00 +0.000 A ATOM 87 C LIG 1 14.647 2.608 -0.395 0.00 0.00 +0.000 A ATOM 88 C LIG 1 14.568 1.272 -0.798 0.00 0.00 +0.006 A ENDBRANCH 82 83 BRANCH 82 89 ATOM 89 C LIG 1 14.560 -1.666 -1.346 0.00 0.00 -0.023 A ATOM 90 C LIG 1 15.402 -2.160 -0.332 0.00 0.00 +0.006 A ATOM 91 C LIG 1 16.610 -2.785 -0.644 0.00 0.00 +0.000 A ATOM 92 C LIG 1 17.000 -2.925 -1.974 0.00 0.00 +0.000 A ATOM 93 C LIG 1 16.187 -2.434 -2.993 0.00 0.00 +0.000 A ATOM 94 C LIG 1 14.977 -1.806 -2.682 0.00 0.00 +0.006 A ENDBRANCH 82 89 ENDBRANCH 79 82 ENDBRANCH 67 78 ENDBRANCH 54 65 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 24