REMARK Name = BDB042281 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.096 -1.561 -1.168 0.00 0.00 +0.073 C ATOM 2 C LIG 1 -1.324 -0.689 0.080 0.00 0.00 +0.024 C ATOM 3 C LIG 1 -0.045 0.009 0.526 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.492 0.959 -0.558 0.00 0.00 +0.073 C ATOM 5 C LIG 1 0.177 0.479 -1.983 0.00 0.00 +0.024 C ATOM 6 C LIG 1 0.042 -1.039 -2.060 0.00 0.00 +0.024 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.926 1.154 -0.378 0.00 0.00 -0.310 N ATOM 8 H LIG 1 2.562 0.482 -0.786 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 2.411 2.065 0.550 0.00 0.00 +0.243 C ATOM 10 O LIG 1 1.663 2.797 1.193 0.00 0.00 -0.273 OA BRANCH 9 11 ATOM 11 C LIG 1 3.945 2.064 0.705 0.00 0.00 +0.217 C ATOM 12 O LIG 1 4.387 3.303 1.272 0.00 0.00 -0.365 OA ATOM 13 C LIG 1 5.792 3.295 1.528 0.00 0.00 +0.176 C ATOM 14 C LIG 1 6.178 2.140 2.467 0.00 0.00 +0.112 C ATOM 15 N LIG 1 5.778 0.803 1.971 0.00 0.00 -0.296 NA ATOM 16 C LIG 1 4.341 0.869 1.605 0.00 0.00 +0.125 C BRANCH 15 17 ATOM 17 C LIG 1 6.619 0.313 0.862 0.00 0.00 +0.104 C BRANCH 17 18 ATOM 18 C LIG 1 8.093 -0.037 1.267 0.00 0.00 +0.085 C ATOM 19 N LIG 1 8.976 -0.491 0.152 0.00 0.00 -0.287 NA ATOM 20 C LIG 1 8.626 -1.854 -0.287 0.00 0.00 +0.103 C ATOM 21 C LIG 1 8.629 -2.890 0.870 0.00 0.00 +0.065 C ATOM 22 C LIG 1 10.057 -3.225 1.321 0.00 0.00 +0.025 C ATOM 23 N LIG 1 7.804 -2.469 2.017 0.00 0.00 -0.311 NA ATOM 24 H LIG 1 6.823 -2.482 1.740 0.00 0.00 +0.122 HD ATOM 25 C LIG 1 8.137 -1.088 2.420 0.00 0.00 +0.101 C BRANCH 19 26 ATOM 26 C LIG 1 9.081 0.427 -0.997 0.00 0.00 +0.181 C BRANCH 26 27 ATOM 27 C LIG 1 9.439 1.856 -0.597 0.00 0.00 +0.234 C ATOM 28 N LIG 1 10.656 2.176 -0.028 0.00 0.00 -0.268 N ATOM 29 C LIG 1 11.789 1.456 0.276 0.00 0.00 +0.057 A ATOM 30 C LIG 1 12.681 2.219 0.926 0.00 0.00 +0.048 A ATOM 31 N LIG 1 13.876 1.731 1.372 0.00 0.00 -0.324 N ATOM 32 H LIG 1 14.517 2.312 1.899 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 14.256 0.421 1.197 0.00 0.00 +0.253 A ATOM 34 C LIG 1 13.314 -0.432 0.397 0.00 0.00 +0.023 A ATOM 35 O LIG 1 15.300 -0.009 1.674 0.00 0.00 -0.268 OA ATOM 36 C LIG 1 12.223 3.632 1.134 0.00 0.00 +0.023 C ATOM 37 C LIG 1 13.158 4.647 0.467 0.00 0.00 +0.019 C ATOM 38 C LIG 1 12.044 3.961 2.620 0.00 0.00 +0.019 C ATOM 39 C LIG 1 12.136 0.090 -0.008 0.00 0.00 +0.034 A ATOM 40 C LIG 1 10.856 3.577 0.408 0.00 0.00 +0.126 C ATOM 41 O LIG 1 8.588 2.739 -0.785 0.00 0.00 -0.274 OA BRANCH 34 42 ATOM 42 C LIG 1 13.740 -1.848 0.126 0.00 0.00 +0.075 C BRANCH 42 43 ATOM 43 C LIG 1 14.747 -1.959 -1.001 0.00 0.00 -0.043 A ATOM 44 C LIG 1 16.122 -2.010 -0.718 0.00 0.00 +0.007 A ATOM 45 C LIG 1 17.055 -2.093 -1.752 0.00 0.00 +0.038 A ATOM 46 C LIG 1 16.616 -2.120 -3.069 0.00 0.00 +0.123 A ATOM 47 F LIG 1 17.514 -2.195 -4.063 0.00 0.00 -0.205 F ATOM 48 C LIG 1 15.260 -2.067 -3.373 0.00 0.00 +0.038 A ATOM 49 C LIG 1 14.324 -1.982 -2.341 0.00 0.00 +0.007 A ENDBRANCH 42 43 ENDBRANCH 34 42 ENDBRANCH 26 27 ENDBRANCH 19 26 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 51 ATOM 50 C LIG 1 -3.292 -2.624 -1.614 0.00 0.00 +0.243 C ATOM 51 N LIG 1 -2.339 -1.664 -1.922 0.00 0.00 -0.310 N ATOM 52 H LIG 1 -2.602 -0.888 -2.516 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 -3.103 -3.504 -0.778 0.00 0.00 -0.273 OA BRANCH 50 56 ATOM 54 N LIG 1 -6.963 -1.542 -1.970 0.00 0.00 -0.296 NA ATOM 55 C LIG 1 -5.605 -1.746 -1.413 0.00 0.00 +0.125 C ATOM 56 C LIG 1 -4.621 -2.460 -2.371 0.00 0.00 +0.217 C ATOM 57 O LIG 1 -5.099 -3.722 -2.852 0.00 0.00 -0.365 OA ATOM 58 C LIG 1 -6.509 -3.897 -2.687 0.00 0.00 +0.176 C ATOM 59 C LIG 1 -7.272 -2.593 -2.966 0.00 0.00 +0.112 C BRANCH 54 60 ATOM 60 C LIG 1 -7.153 -0.199 -2.551 0.00 0.00 +0.104 C BRANCH 60 66 ATOM 61 C LIG 1 -7.091 3.418 0.918 0.00 0.00 +0.025 C ATOM 62 C LIG 1 -7.919 3.467 -0.367 0.00 0.00 +0.065 C ATOM 63 N LIG 1 -6.982 3.508 -1.508 0.00 0.00 -0.311 NA ATOM 64 H LIG 1 -7.175 4.334 -2.076 0.00 0.00 +0.122 HD ATOM 65 C LIG 1 -7.086 2.311 -2.352 0.00 0.00 +0.101 C ATOM 66 C LIG 1 -7.216 0.990 -1.535 0.00 0.00 +0.085 C ATOM 67 N LIG 1 -8.466 0.958 -0.723 0.00 0.00 -0.287 NA ATOM 68 C LIG 1 -8.970 2.323 -0.444 0.00 0.00 +0.103 C BRANCH 67 69 ATOM 69 C LIG 1 -8.294 0.164 0.517 0.00 0.00 +0.181 C BRANCH 69 70 ATOM 70 C LIG 1 -9.644 -0.100 1.210 0.00 0.00 +0.234 C ATOM 71 N LIG 1 -10.494 -1.015 0.603 0.00 0.00 -0.268 N ATOM 72 C LIG 1 -11.773 -1.337 0.990 0.00 0.00 +0.057 A ATOM 73 C LIG 1 -12.325 -2.239 0.172 0.00 0.00 +0.048 A ATOM 74 N LIG 1 -13.602 -2.688 0.353 0.00 0.00 -0.324 N ATOM 75 H LIG 1 -14.008 -3.373 -0.272 0.00 0.00 +0.169 HD ATOM 76 C LIG 1 -14.409 -2.241 1.377 0.00 0.00 +0.253 A ATOM 77 C LIG 1 -13.810 -1.205 2.290 0.00 0.00 +0.023 A ATOM 78 O LIG 1 -15.547 -2.677 1.529 0.00 0.00 -0.268 OA ATOM 79 C LIG 1 -11.406 -2.664 -0.934 0.00 0.00 +0.023 C ATOM 80 C LIG 1 -11.069 -4.157 -0.856 0.00 0.00 +0.019 C ATOM 81 C LIG 1 -11.969 -2.313 -2.314 0.00 0.00 +0.019 C ATOM 82 C LIG 1 -12.535 -0.811 2.089 0.00 0.00 +0.034 A ATOM 83 C LIG 1 -10.159 -1.796 -0.607 0.00 0.00 +0.126 C ATOM 84 O LIG 1 -9.913 0.503 2.255 0.00 0.00 -0.274 OA BRANCH 77 85 ATOM 85 C LIG 1 -14.669 -0.691 3.412 0.00 0.00 +0.075 C BRANCH 85 86 ATOM 86 C LIG 1 -15.540 0.477 3.001 0.00 0.00 -0.043 A ATOM 87 C LIG 1 -16.845 0.256 2.534 0.00 0.00 +0.007 A ATOM 88 C LIG 1 -17.644 1.330 2.137 0.00 0.00 +0.038 A ATOM 89 C LIG 1 -17.136 2.623 2.202 0.00 0.00 +0.123 A ATOM 90 F LIG 1 -17.901 3.655 1.822 0.00 0.00 -0.205 F ATOM 91 C LIG 1 -15.844 2.863 2.654 0.00 0.00 +0.038 A ATOM 92 C LIG 1 -15.043 1.791 3.048 0.00 0.00 +0.007 A ENDBRANCH 85 86 ENDBRANCH 77 85 ENDBRANCH 69 70 ENDBRANCH 67 69 ENDBRANCH 60 66 ENDBRANCH 54 60 ENDBRANCH 50 56 ENDBRANCH 1 51 TORSDOF 16