REMARK Name = BDB015288 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.714 -3.957 1.734 0.00 0.00 +0.393 C ATOM 2 F LIG 1 2.140 -3.307 2.861 0.00 0.00 -0.188 F ATOM 3 F LIG 1 2.308 -5.197 1.807 0.00 0.00 -0.188 F ENDROOT BRANCH 1 6 ATOM 4 N LIG 1 -0.579 -2.968 1.605 0.00 0.00 -0.280 N ATOM 5 H LIG 1 -0.082 -2.075 1.552 0.00 0.00 +0.155 HD ATOM 6 C LIG 1 0.176 -4.130 1.717 0.00 0.00 +0.293 C ATOM 7 O LIG 1 -0.315 -5.255 1.816 0.00 0.00 -0.269 OA BRANCH 4 15 ATOM 8 C LIG 1 -6.508 0.642 1.028 0.00 0.00 +0.237 C ATOM 9 N LIG 1 -5.774 -0.044 0.053 0.00 0.00 -0.284 N ATOM 10 C LIG 1 -6.379 -1.267 -0.506 0.00 0.00 +0.167 C ATOM 11 C LIG 1 -6.181 -2.434 0.463 0.00 0.00 +0.067 C ATOM 12 C LIG 1 -4.717 -2.559 0.825 0.00 0.00 -0.040 A ATOM 13 C LIG 1 -3.844 -1.458 0.704 0.00 0.00 -0.025 A ATOM 14 C LIG 1 -2.481 -1.629 1.009 0.00 0.00 +0.028 A ATOM 15 C LIG 1 -1.977 -2.875 1.411 0.00 0.00 +0.034 A ATOM 16 C LIG 1 -2.863 -3.941 1.562 0.00 0.00 +0.023 A ATOM 17 C LIG 1 -4.224 -3.782 1.286 0.00 0.00 +0.006 A ATOM 18 C LIG 1 -4.321 -0.115 0.170 0.00 0.00 +0.144 C ATOM 19 O LIG 1 -7.521 0.150 1.527 0.00 0.00 -0.274 OA BRANCH 10 20 ATOM 20 C LIG 1 -7.806 -1.006 -1.054 0.00 0.00 +0.234 C ATOM 21 N LIG 1 -8.698 -2.054 -1.004 0.00 0.00 -0.307 N ATOM 22 H LIG 1 -8.537 -2.827 -0.371 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 -8.090 0.056 -1.619 0.00 0.00 -0.274 OA BRANCH 21 24 ATOM 24 C LIG 1 -10.068 -1.896 -1.471 0.00 0.00 +0.103 C ATOM 25 C LIG 1 -10.638 -3.233 -1.922 0.00 0.00 -0.024 A ATOM 26 C LIG 1 -11.951 -3.620 -1.591 0.00 0.00 -0.042 A ATOM 27 C LIG 1 -12.440 -4.858 -2.037 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -11.654 -5.692 -2.834 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -10.371 -5.297 -3.196 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -12.842 -2.755 -0.732 0.00 0.00 +0.035 C ATOM 31 C LIG 1 -12.391 -1.299 -0.695 0.00 0.00 +0.007 C ATOM 32 C LIG 1 -9.869 -4.074 -2.753 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -10.906 -1.223 -0.371 0.00 0.00 +0.027 C ENDBRANCH 21 24 ENDBRANCH 10 20 BRANCH 8 34 ATOM 34 C LIG 1 -6.144 2.139 1.220 0.00 0.00 +0.164 C BRANCH 34 36 ATOM 35 C LIG 1 -6.483 3.662 -0.721 0.00 0.00 +0.230 C ATOM 36 N LIG 1 -7.002 2.847 0.262 0.00 0.00 -0.302 N ATOM 37 H LIG 1 -7.946 2.494 0.151 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 -5.287 3.962 -0.761 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C LIG 1 -7.538 4.256 -1.696 0.00 0.00 +0.137 C ATOM 40 C LIG 1 -8.395 3.190 -2.384 0.00 0.00 +0.034 C BRANCH 39 42 ATOM 41 C LIG 1 -6.164 4.543 -3.732 0.00 0.00 +0.101 C ATOM 42 N LIG 1 -6.895 5.196 -2.653 0.00 0.00 -0.309 NA ATOM 43 H LIG 1 -6.217 5.745 -2.113 0.00 0.00 +0.122 HD ENDBRANCH 39 42 ENDBRANCH 35 39 ENDBRANCH 34 36 BRANCH 34 44 ATOM 44 C LIG 1 -6.310 2.679 2.675 0.00 0.00 -0.011 C ATOM 45 C LIG 1 -5.769 4.126 2.738 0.00 0.00 +0.013 C ATOM 46 C LIG 1 -7.770 2.704 3.164 0.00 0.00 +0.013 C ATOM 47 C LIG 1 -5.471 1.820 3.645 0.00 0.00 +0.013 C ENDBRANCH 34 44 ENDBRANCH 8 34 ENDBRANCH 4 15 ENDBRANCH 1 6 BRANCH 1 48 ATOM 48 C LIG 1 2.236 -3.261 0.478 0.00 0.00 +0.393 C ATOM 49 F LIG 1 1.500 -3.592 -0.624 0.00 0.00 -0.188 F ATOM 50 F LIG 1 3.509 -3.687 0.193 0.00 0.00 -0.188 F BRANCH 48 51 ATOM 51 C LIG 1 2.240 -1.742 0.723 0.00 0.00 +0.290 C ATOM 52 N LIG 1 3.417 -1.097 0.375 0.00 0.00 -0.306 N ATOM 53 H LIG 1 4.214 -1.728 0.251 0.00 0.00 +0.149 HD ATOM 54 O LIG 1 1.262 -1.129 1.158 0.00 0.00 -0.269 OA BRANCH 52 55 ATOM 55 C LIG 1 3.712 0.247 0.866 0.00 0.00 +0.093 C ATOM 56 C LIG 1 4.656 1.023 -0.055 0.00 0.00 +0.131 C ATOM 57 N LIG 1 6.003 0.666 0.386 0.00 0.00 -0.287 N ATOM 58 C LIG 1 7.184 1.179 -0.107 0.00 0.00 +0.237 C ATOM 59 O LIG 1 8.265 0.896 0.428 0.00 0.00 -0.274 OA ATOM 60 C LIG 1 5.969 0.023 1.705 0.00 0.00 +0.164 C ATOM 61 C LIG 1 4.514 0.189 2.172 0.00 0.00 +0.055 C BRANCH 60 62 ATOM 62 C LIG 1 6.380 -1.457 1.589 0.00 0.00 +0.234 C ATOM 63 N LIG 1 7.726 -1.666 1.419 0.00 0.00 -0.307 N ATOM 64 H LIG 1 8.301 -0.855 1.176 0.00 0.00 +0.149 HD ATOM 65 O LIG 1 5.557 -2.372 1.603 0.00 0.00 -0.274 OA BRANCH 63 66 ATOM 66 C LIG 1 8.284 -2.992 1.196 0.00 0.00 +0.103 C ATOM 67 C LIG 1 9.764 -2.969 1.526 0.00 0.00 -0.024 A ATOM 68 C LIG 1 10.748 -2.974 0.519 0.00 0.00 -0.042 A ATOM 69 C LIG 1 12.105 -2.938 0.876 0.00 0.00 +0.004 A ATOM 70 C LIG 1 12.486 -2.878 2.216 0.00 0.00 +0.000 A ATOM 71 C LIG 1 11.515 -2.862 3.213 0.00 0.00 +0.000 A ATOM 72 C LIG 1 10.385 -3.084 -0.940 0.00 0.00 +0.035 C ATOM 73 C LIG 1 8.920 -2.767 -1.233 0.00 0.00 +0.007 C ATOM 74 C LIG 1 10.165 -2.904 2.872 0.00 0.00 +0.006 A ATOM 75 C LIG 1 8.008 -3.474 -0.239 0.00 0.00 +0.027 C ENDBRANCH 63 66 ENDBRANCH 60 62 BRANCH 58 76 ATOM 76 C LIG 1 7.128 2.142 -1.319 0.00 0.00 +0.164 C BRANCH 76 77 ATOM 77 N LIG 1 7.946 3.297 -0.932 0.00 0.00 -0.302 N ATOM 78 H LIG 1 8.940 3.120 -0.836 0.00 0.00 +0.150 HD ATOM 79 C LIG 1 7.422 4.255 -0.084 0.00 0.00 +0.230 C ATOM 80 O LIG 1 6.237 4.269 0.249 0.00 0.00 -0.274 OA BRANCH 79 81 ATOM 81 C LIG 1 8.455 5.287 0.423 0.00 0.00 +0.137 C ATOM 82 C LIG 1 9.296 4.654 1.530 0.00 0.00 +0.034 C BRANCH 81 83 ATOM 83 N LIG 1 7.784 6.484 0.974 0.00 0.00 -0.309 NA ATOM 84 H LIG 1 7.004 6.160 1.553 0.00 0.00 +0.122 HD ATOM 85 C LIG 1 7.249 7.336 -0.080 0.00 0.00 +0.101 C ENDBRANCH 81 83 ENDBRANCH 79 81 ENDBRANCH 76 77 BRANCH 76 86 ATOM 86 C LIG 1 7.603 1.503 -2.659 0.00 0.00 -0.011 C ATOM 87 C LIG 1 6.759 0.261 -2.994 0.00 0.00 +0.013 C ATOM 88 C LIG 1 9.093 1.102 -2.647 0.00 0.00 +0.013 C ATOM 89 C LIG 1 7.394 2.525 -3.796 0.00 0.00 +0.013 C ENDBRANCH 76 86 ENDBRANCH 58 76 ENDBRANCH 52 55 ENDBRANCH 48 51 ENDBRANCH 1 48 TORSDOF 19