REMARK Name = BDB042316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.441 -0.724 -1.063 0.00 0.00 +0.020 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.442 0.405 -0.029 0.00 0.00 +0.020 C BRANCH 2 3 ATOM 3 C LIG 1 -1.121 1.695 -0.491 0.00 0.00 +0.107 C BRANCH 3 4 ATOM 4 N LIG 1 -2.584 1.609 -0.463 0.00 0.00 -0.302 N ATOM 5 C LIG 1 -3.270 1.516 -1.678 0.00 0.00 +0.245 C ATOM 6 O LIG 1 -2.672 1.304 -2.736 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 -3.223 1.868 0.819 0.00 0.00 +0.132 C BRANCH 5 8 ATOM 8 C LIG 1 -4.807 1.676 -1.650 0.00 0.00 +0.218 C ATOM 9 O LIG 1 -5.267 2.361 -2.827 0.00 0.00 -0.365 OA ATOM 10 C LIG 1 -6.579 1.960 -3.241 0.00 0.00 +0.176 C ATOM 11 C LIG 1 -7.460 1.535 -2.055 0.00 0.00 +0.112 C ATOM 12 N LIG 1 -6.936 0.319 -1.391 0.00 0.00 -0.296 NA ATOM 13 C LIG 1 -5.452 0.281 -1.489 0.00 0.00 +0.125 C BRANCH 12 14 ATOM 14 C LIG 1 -7.420 0.220 -0.001 0.00 0.00 +0.104 C BRANCH 14 15 ATOM 15 C LIG 1 -7.384 -1.247 0.536 0.00 0.00 +0.085 C ATOM 16 N LIG 1 -8.647 -2.039 0.522 0.00 0.00 -0.287 NA ATOM 17 C LIG 1 -8.298 -3.450 0.839 0.00 0.00 +0.103 C ATOM 18 C LIG 1 -7.372 -3.602 2.088 0.00 0.00 +0.065 C ATOM 19 C LIG 1 -5.988 -4.147 1.724 0.00 0.00 +0.025 C ATOM 20 N LIG 1 -7.263 -2.350 2.866 0.00 0.00 -0.311 NA ATOM 21 H LIG 1 -8.218 -2.125 3.156 0.00 0.00 +0.122 HD ATOM 22 C LIG 1 -6.840 -1.223 2.004 0.00 0.00 +0.101 C BRANCH 16 23 ATOM 23 C LIG 1 -9.408 -1.985 -0.746 0.00 0.00 +0.181 C BRANCH 23 24 ATOM 24 C LIG 1 -10.444 -0.844 -0.752 0.00 0.00 +0.234 C ATOM 25 N LIG 1 -11.410 -0.846 0.249 0.00 0.00 -0.268 N ATOM 26 C LIG 1 -12.334 0.144 0.497 0.00 0.00 +0.057 A ATOM 27 C LIG 1 -13.197 -0.212 1.453 0.00 0.00 +0.048 A ATOM 28 N LIG 1 -14.187 0.628 1.877 0.00 0.00 -0.324 N ATOM 29 H LIG 1 -14.836 0.351 2.602 0.00 0.00 +0.169 HD ATOM 30 C LIG 1 -14.357 1.898 1.367 0.00 0.00 +0.253 A ATOM 31 C LIG 1 -13.392 2.312 0.287 0.00 0.00 +0.023 A ATOM 32 O LIG 1 -15.234 2.645 1.789 0.00 0.00 -0.268 OA ATOM 33 C LIG 1 -12.951 -1.596 1.976 0.00 0.00 +0.023 C ATOM 34 C LIG 1 -14.087 -2.549 1.587 0.00 0.00 +0.019 C ATOM 35 C LIG 1 -12.723 -1.621 3.490 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -12.428 1.449 -0.099 0.00 0.00 +0.034 A ATOM 37 C LIG 1 -11.643 -1.948 1.211 0.00 0.00 +0.126 C ATOM 38 O LIG 1 -10.423 -0.007 -1.660 0.00 0.00 -0.274 OA BRANCH 31 39 ATOM 39 C LIG 1 -13.521 3.707 -0.253 0.00 0.00 +0.075 C BRANCH 39 40 ATOM 40 C LIG 1 -14.500 3.819 -1.401 0.00 0.00 -0.043 A ATOM 41 C LIG 1 -14.077 3.587 -2.721 0.00 0.00 +0.007 A ATOM 42 C LIG 1 -14.981 3.690 -3.779 0.00 0.00 +0.038 A ATOM 43 C LIG 1 -16.306 4.015 -3.519 0.00 0.00 +0.123 A ATOM 44 F LIG 1 -17.172 4.114 -4.537 0.00 0.00 -0.205 F ATOM 45 C LIG 1 -16.747 4.237 -2.220 0.00 0.00 +0.038 A ATOM 46 C LIG 1 -15.845 4.137 -1.161 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 5 8 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 47 ATOM 47 C LIG 1 0.390 -0.466 -2.329 0.00 0.00 +0.107 C BRANCH 47 49 ATOM 48 C LIG 1 2.632 -0.994 -1.460 0.00 0.00 +0.245 C ATOM 49 N LIG 1 1.777 -0.069 -2.067 0.00 0.00 -0.302 N ATOM 50 C LIG 1 2.129 1.321 -2.323 0.00 0.00 +0.132 C ATOM 51 O LIG 1 2.313 -2.183 -1.360 0.00 0.00 -0.273 OA BRANCH 48 54 ATOM 52 N LIG 1 6.022 -1.257 0.433 0.00 0.00 -0.296 NA ATOM 53 C LIG 1 4.736 -1.639 -0.200 0.00 0.00 +0.125 C ATOM 54 C LIG 1 3.993 -0.484 -0.921 0.00 0.00 +0.218 C ATOM 55 O LIG 1 3.779 0.664 -0.074 0.00 0.00 -0.365 OA ATOM 56 C LIG 1 4.611 0.689 1.087 0.00 0.00 +0.176 C ATOM 57 C LIG 1 6.024 0.176 0.786 0.00 0.00 +0.112 C BRANCH 52 58 ATOM 58 C LIG 1 7.186 -1.627 -0.404 0.00 0.00 +0.104 C BRANCH 58 64 ATOM 59 C LIG 1 11.344 -3.973 0.905 0.00 0.00 +0.025 C ATOM 60 C LIG 1 10.022 -4.045 0.131 0.00 0.00 +0.065 C ATOM 61 N LIG 1 8.864 -3.954 1.037 0.00 0.00 -0.311 NA ATOM 62 H LIG 1 9.002 -4.554 1.847 0.00 0.00 +0.122 HD ATOM 63 C LIG 1 8.640 -2.570 1.492 0.00 0.00 +0.101 C ATOM 64 C LIG 1 8.558 -1.516 0.344 0.00 0.00 +0.085 C ATOM 65 N LIG 1 9.785 -1.611 -0.505 0.00 0.00 -0.287 NA ATOM 66 C LIG 1 9.966 -2.987 -1.004 0.00 0.00 +0.103 C BRANCH 65 67 ATOM 67 C LIG 1 9.859 -0.638 -1.611 0.00 0.00 +0.181 C BRANCH 67 68 ATOM 68 C LIG 1 9.603 0.805 -1.178 0.00 0.00 +0.234 C ATOM 69 N LIG 1 10.386 1.434 -0.228 0.00 0.00 -0.268 N ATOM 70 C LIG 1 11.537 1.088 0.440 0.00 0.00 +0.057 A ATOM 71 C LIG 1 11.825 1.987 1.391 0.00 0.00 +0.048 A ATOM 72 N LIG 1 12.900 1.851 2.222 0.00 0.00 -0.324 N ATOM 73 H LIG 1 13.074 2.513 2.967 0.00 0.00 +0.169 HD ATOM 74 C LIG 1 13.762 0.781 2.156 0.00 0.00 +0.253 A ATOM 75 C LIG 1 13.515 -0.189 1.033 0.00 0.00 +0.023 A ATOM 76 O LIG 1 14.667 0.635 2.971 0.00 0.00 -0.268 OA ATOM 77 C LIG 1 10.833 3.109 1.470 0.00 0.00 +0.023 C ATOM 78 C LIG 1 10.027 3.051 2.772 0.00 0.00 +0.019 C ATOM 79 C LIG 1 11.487 4.483 1.300 0.00 0.00 +0.019 C ATOM 80 C LIG 1 12.431 -0.022 0.245 0.00 0.00 +0.034 A ATOM 81 C LIG 1 9.945 2.760 0.253 0.00 0.00 +0.126 C ATOM 82 O LIG 1 8.644 1.406 -1.688 0.00 0.00 -0.274 OA BRANCH 75 83 ATOM 83 C LIG 1 14.493 -1.320 0.882 0.00 0.00 +0.075 C BRANCH 83 84 ATOM 84 C LIG 1 15.754 -0.919 0.143 0.00 0.00 -0.043 A ATOM 85 C LIG 1 16.881 -0.477 0.853 0.00 0.00 +0.007 A ATOM 86 C LIG 1 18.037 -0.085 0.176 0.00 0.00 +0.038 A ATOM 87 C LIG 1 18.065 -0.133 -1.212 0.00 0.00 +0.123 A ATOM 88 F LIG 1 19.173 0.245 -1.862 0.00 0.00 -0.205 F ATOM 89 C LIG 1 16.960 -0.565 -1.936 0.00 0.00 +0.038 A ATOM 90 C LIG 1 15.803 -0.956 -1.260 0.00 0.00 +0.007 A ENDBRANCH 83 84 ENDBRANCH 75 83 ENDBRANCH 67 68 ENDBRANCH 65 67 ENDBRANCH 58 64 ENDBRANCH 52 58 ENDBRANCH 48 54 ENDBRANCH 47 49 ENDBRANCH 1 47 TORSDOF 19