REMARK Name = BDB042252 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.201 -1.592 -1.093 0.00 0.00 -0.060 C ATOM 2 C LIG 1 0.050 -1.272 -1.202 0.00 0.00 -0.012 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -1.408 -0.792 -1.320 0.00 0.00 -0.012 C ATOM 4 C LIG 1 -2.525 -0.360 -1.418 0.00 0.00 -0.060 C BRANCH 4 5 ATOM 5 C LIG 1 -3.858 0.215 -1.574 0.00 0.00 +0.249 C BRANCH 5 6 ATOM 6 O LIG 1 -4.819 -0.650 -0.976 0.00 0.00 -0.365 OA BRANCH 6 7 ATOM 7 C LIG 1 -6.073 -0.607 -1.665 0.00 0.00 +0.194 C BRANCH 7 8 ATOM 8 C LIG 1 -7.137 -1.451 -0.941 0.00 0.00 +0.158 C ATOM 9 O LIG 1 -6.840 -2.847 -1.127 0.00 0.00 -0.372 OA ATOM 10 C LIG 1 -7.358 -3.680 -0.079 0.00 0.00 +0.175 C ATOM 11 C LIG 1 -8.631 -3.097 0.546 0.00 0.00 +0.112 C ATOM 12 N LIG 1 -8.430 -1.775 1.196 0.00 0.00 -0.296 NA ATOM 13 C LIG 1 -7.278 -1.078 0.552 0.00 0.00 +0.118 C BRANCH 12 14 ATOM 14 C LIG 1 -8.227 -1.947 2.659 0.00 0.00 +0.104 C BRANCH 14 15 ATOM 15 C LIG 1 -8.632 -0.780 3.620 0.00 0.00 +0.085 C ATOM 16 N LIG 1 -10.104 -0.663 3.873 0.00 0.00 -0.287 NA ATOM 17 C LIG 1 -10.306 0.397 4.893 0.00 0.00 +0.103 C ATOM 18 C LIG 1 -9.620 1.756 4.582 0.00 0.00 +0.065 C ATOM 19 C LIG 1 -9.808 2.731 5.744 0.00 0.00 +0.025 C ATOM 20 N LIG 1 -8.179 1.602 4.327 0.00 0.00 -0.311 NA ATOM 21 H LIG 1 -7.780 2.490 4.027 0.00 0.00 +0.122 HD ATOM 22 C LIG 1 -7.944 0.574 3.300 0.00 0.00 +0.101 C BRANCH 16 23 ATOM 23 C LIG 1 -10.881 -0.412 2.639 0.00 0.00 +0.181 C BRANCH 23 24 ATOM 24 C LIG 1 -12.400 -0.368 2.870 0.00 0.00 +0.234 C ATOM 25 N LIG 1 -13.179 0.348 1.969 0.00 0.00 -0.268 N ATOM 26 C LIG 1 -12.932 0.873 0.722 0.00 0.00 +0.057 A ATOM 27 C LIG 1 -13.973 1.605 0.297 0.00 0.00 +0.048 A ATOM 28 N LIG 1 -13.956 2.259 -0.902 0.00 0.00 -0.324 N ATOM 29 H LIG 1 -14.732 2.841 -1.194 0.00 0.00 +0.169 HD ATOM 30 C LIG 1 -12.881 2.217 -1.762 0.00 0.00 +0.253 A ATOM 31 C LIG 1 -11.752 1.314 -1.349 0.00 0.00 +0.023 A ATOM 32 O LIG 1 -12.851 2.880 -2.791 0.00 0.00 -0.268 OA ATOM 33 C LIG 1 -15.108 1.638 1.279 0.00 0.00 +0.023 C ATOM 34 C LIG 1 -15.263 3.027 1.900 0.00 0.00 +0.019 C ATOM 35 C LIG 1 -16.424 1.160 0.662 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -11.798 0.697 -0.148 0.00 0.00 +0.034 A ATOM 37 C LIG 1 -14.588 0.621 2.323 0.00 0.00 +0.126 C ATOM 38 O LIG 1 -12.932 -0.922 3.838 0.00 0.00 -0.274 OA BRANCH 31 39 ATOM 39 C LIG 1 -10.610 1.168 -2.314 0.00 0.00 +0.075 C BRANCH 39 40 ATOM 40 C LIG 1 -10.871 0.137 -3.390 0.00 0.00 -0.043 A ATOM 41 C LIG 1 -11.364 0.524 -4.647 0.00 0.00 +0.007 A ATOM 42 C LIG 1 -11.599 -0.435 -5.635 0.00 0.00 +0.038 A ATOM 43 C LIG 1 -11.349 -1.775 -5.370 0.00 0.00 +0.123 A ATOM 44 F LIG 1 -11.579 -2.689 -6.323 0.00 0.00 -0.205 F ATOM 45 C LIG 1 -10.876 -2.180 -4.127 0.00 0.00 +0.038 A ATOM 46 C LIG 1 -10.645 -1.225 -3.135 0.00 0.00 +0.007 A ENDBRANCH 39 40 ENDBRANCH 31 39 ENDBRANCH 23 24 ENDBRANCH 16 23 ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 3 BRANCH 1 47 ATOM 47 C LIG 1 2.625 -1.899 -0.927 0.00 0.00 +0.249 C BRANCH 47 48 ATOM 48 O LIG 1 3.005 -1.874 0.454 0.00 0.00 -0.365 OA BRANCH 48 49 ATOM 49 C LIG 1 3.046 -0.557 1.013 0.00 0.00 +0.194 C BRANCH 49 52 ATOM 50 N LIG 1 6.794 0.321 1.336 0.00 0.00 -0.296 NA ATOM 51 C LIG 1 5.566 -0.489 1.355 0.00 0.00 +0.118 C ATOM 52 C LIG 1 4.342 0.199 0.698 0.00 0.00 +0.158 C ATOM 53 O LIG 1 4.182 1.551 1.159 0.00 0.00 -0.372 OA ATOM 54 C LIG 1 5.395 2.315 1.090 0.00 0.00 +0.175 C ATOM 55 C LIG 1 6.627 1.550 0.573 0.00 0.00 +0.112 C BRANCH 50 56 ATOM 56 C LIG 1 8.046 -0.410 1.133 0.00 0.00 +0.104 C BRANCH 56 62 ATOM 57 C LIG 1 6.997 -1.694 -4.157 0.00 0.00 +0.025 C ATOM 58 C LIG 1 7.070 -0.939 -2.828 0.00 0.00 +0.065 C ATOM 59 N LIG 1 6.622 -1.810 -1.723 0.00 0.00 -0.311 NA ATOM 60 H LIG 1 6.231 -2.679 -2.084 0.00 0.00 +0.122 HD ATOM 61 C LIG 1 7.728 -2.127 -0.809 0.00 0.00 +0.101 C ATOM 62 C LIG 1 8.540 -0.902 -0.275 0.00 0.00 +0.085 C ATOM 63 N LIG 1 8.663 0.190 -1.274 0.00 0.00 -0.287 NA ATOM 64 C LIG 1 8.480 -0.298 -2.644 0.00 0.00 +0.103 C BRANCH 63 65 ATOM 65 C LIG 1 9.816 1.086 -1.097 0.00 0.00 +0.181 C BRANCH 65 66 ATOM 66 C LIG 1 11.211 0.462 -1.305 0.00 0.00 +0.234 C ATOM 67 N LIG 1 12.271 1.346 -1.095 0.00 0.00 -0.268 N ATOM 68 C LIG 1 13.614 1.050 -1.149 0.00 0.00 +0.057 A ATOM 69 C LIG 1 14.366 2.133 -0.915 0.00 0.00 +0.048 A ATOM 70 N LIG 1 15.728 2.071 -0.908 0.00 0.00 -0.324 N ATOM 71 H LIG 1 16.296 2.893 -0.747 0.00 0.00 +0.169 HD ATOM 72 C LIG 1 16.423 0.906 -1.162 0.00 0.00 +0.253 A ATOM 73 C LIG 1 15.591 -0.327 -1.387 0.00 0.00 +0.023 A ATOM 74 O LIG 1 17.648 0.891 -1.215 0.00 0.00 -0.268 OA ATOM 75 C LIG 1 13.560 3.371 -0.661 0.00 0.00 +0.023 C ATOM 76 C LIG 1 13.810 4.444 -1.723 0.00 0.00 +0.019 C ATOM 77 C LIG 1 13.800 3.946 0.739 0.00 0.00 +0.019 C ATOM 78 C LIG 1 14.245 -0.218 -1.396 0.00 0.00 +0.034 A ATOM 79 C LIG 1 12.125 2.790 -0.784 0.00 0.00 +0.126 C ATOM 80 O LIG 1 11.365 -0.720 -1.619 0.00 0.00 -0.274 OA BRANCH 73 81 ATOM 81 C LIG 1 16.334 -1.611 -1.615 0.00 0.00 +0.075 C BRANCH 81 82 ATOM 82 C LIG 1 16.653 -2.337 -0.325 0.00 0.00 -0.043 A ATOM 83 C LIG 1 17.838 -2.058 0.379 0.00 0.00 +0.007 A ATOM 84 C LIG 1 18.118 -2.705 1.583 0.00 0.00 +0.038 A ATOM 85 C LIG 1 17.212 -3.630 2.085 0.00 0.00 +0.123 A ATOM 86 F LIG 1 17.474 -4.243 3.246 0.00 0.00 -0.205 F ATOM 87 C LIG 1 16.034 -3.925 1.409 0.00 0.00 +0.038 A ATOM 88 C LIG 1 15.751 -3.274 0.206 0.00 0.00 +0.007 A ENDBRANCH 81 82 ENDBRANCH 73 81 ENDBRANCH 65 66 ENDBRANCH 63 65 ENDBRANCH 56 62 ENDBRANCH 50 56 ENDBRANCH 49 52 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 21