REMARK Name = BDB042356 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.817 -0.652 2.674 0.00 0.00 -0.030 A ATOM 2 C LIG 1 1.498 0.714 2.617 0.00 0.00 +0.005 A ATOM 3 C LIG 1 0.600 1.195 1.658 0.00 0.00 +0.005 A ATOM 4 C LIG 1 0.012 0.323 0.733 0.00 0.00 -0.030 A ATOM 5 C LIG 1 0.318 -1.042 0.802 0.00 0.00 +0.005 A ATOM 6 C LIG 1 1.218 -1.522 1.756 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -0.946 0.829 -0.314 0.00 0.00 +0.139 C BRANCH 7 8 ATOM 8 N LIG 1 -2.298 0.839 0.183 0.00 0.00 -0.309 N ATOM 9 H LIG 1 -2.519 1.412 0.991 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -3.371 0.425 -0.582 0.00 0.00 +0.243 C ATOM 11 O LIG 1 -3.251 -0.098 -1.688 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 -4.725 0.606 0.127 0.00 0.00 +0.217 C ATOM 13 O LIG 1 -4.745 1.869 0.811 0.00 0.00 -0.365 OA ATOM 14 C LIG 1 -6.006 2.051 1.464 0.00 0.00 +0.176 C ATOM 15 C LIG 1 -7.171 1.995 0.463 0.00 0.00 +0.112 C ATOM 16 N LIG 1 -7.213 0.704 -0.266 0.00 0.00 -0.296 NA ATOM 17 C LIG 1 -5.880 0.502 -0.894 0.00 0.00 +0.125 C BRANCH 16 18 ATOM 18 C LIG 1 -8.302 0.735 -1.269 0.00 0.00 +0.104 C BRANCH 18 19 ATOM 19 C LIG 1 -8.927 -0.616 -1.761 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -9.693 -1.466 -0.796 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 -9.445 -2.905 -1.016 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -9.470 -3.326 -2.515 0.00 0.00 +0.065 C ATOM 23 C LIG 1 -10.899 -3.309 -3.064 0.00 0.00 +0.025 C ATOM 24 N LIG 1 -8.641 -2.492 -3.404 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 -7.964 -3.063 -3.905 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -7.952 -1.426 -2.661 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 -9.598 -1.087 0.623 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 -10.539 -1.915 1.506 0.00 0.00 +0.234 C ATOM 29 N LIG 1 -11.915 -1.741 1.471 0.00 0.00 -0.268 N ATOM 30 C LIG 1 -12.761 -0.922 0.756 0.00 0.00 +0.057 A ATOM 31 C LIG 1 -14.041 -1.163 1.069 0.00 0.00 +0.048 A ATOM 32 N LIG 1 -15.077 -0.480 0.495 0.00 0.00 -0.324 N ATOM 33 H LIG 1 -16.037 -0.683 0.743 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 -14.890 0.499 -0.450 0.00 0.00 +0.253 A ATOM 35 C LIG 1 -13.467 0.779 -0.832 0.00 0.00 +0.023 A ATOM 36 O LIG 1 -15.836 1.094 -0.953 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 -14.212 -2.267 2.069 0.00 0.00 +0.023 C ATOM 38 C LIG 1 -14.919 -3.477 1.447 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -14.949 -1.809 3.333 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -12.478 0.077 -0.236 0.00 0.00 +0.034 A ATOM 41 C LIG 1 -12.728 -2.588 2.369 0.00 0.00 +0.126 C ATOM 42 O LIG 1 -10.038 -2.761 2.261 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 -13.226 1.790 -1.916 0.00 0.00 +0.081 C BRANCH 43 44 ATOM 44 C LIG 1 -13.227 3.215 -1.426 0.00 0.00 +0.028 A ATOM 45 C LIG 1 -14.284 4.080 -1.724 0.00 0.00 +0.132 A ATOM 46 F LIG 1 -15.295 3.667 -2.500 0.00 0.00 -0.205 F ATOM 47 C LIG 1 -14.305 5.391 -1.253 0.00 0.00 +0.077 A ATOM 48 C LIG 1 -13.251 5.846 -0.477 0.00 0.00 +0.129 A ATOM 49 F LIG 1 -13.260 7.107 -0.021 0.00 0.00 -0.205 F ATOM 50 C LIG 1 -12.178 5.020 -0.175 0.00 0.00 +0.077 A ATOM 51 C LIG 1 -12.173 3.715 -0.653 0.00 0.00 +0.132 A ATOM 52 F LIG 1 -11.123 2.931 -0.367 0.00 0.00 -0.205 F ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 10 12 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 53 ATOM 53 C LIG 1 2.827 -1.170 3.667 0.00 0.00 +0.139 C BRANCH 53 55 ATOM 54 C LIG 1 4.787 -2.010 2.417 0.00 0.00 +0.243 C ATOM 55 N LIG 1 4.167 -1.006 3.146 0.00 0.00 -0.309 N ATOM 56 H LIG 1 4.520 -0.061 3.088 0.00 0.00 +0.149 HD ATOM 57 O LIG 1 4.345 -3.154 2.348 0.00 0.00 -0.273 OA BRANCH 54 60 ATOM 58 N LIG 1 6.604 -0.346 -0.504 0.00 0.00 -0.296 NA ATOM 59 C LIG 1 5.679 -0.483 0.631 0.00 0.00 +0.125 C ATOM 60 C LIG 1 6.073 -1.551 1.685 0.00 0.00 +0.217 C ATOM 61 O LIG 1 6.835 -2.625 1.117 0.00 0.00 -0.365 OA ATOM 62 C LIG 1 6.462 -2.882 -0.240 0.00 0.00 +0.176 C ATOM 63 C LIG 1 6.769 -1.671 -1.151 0.00 0.00 +0.112 C BRANCH 58 64 ATOM 64 C LIG 1 7.914 0.206 -0.099 0.00 0.00 +0.104 C BRANCH 64 70 ATOM 65 C LIG 1 9.442 5.072 0.308 0.00 0.00 +0.025 C ATOM 66 C LIG 1 9.175 3.568 0.230 0.00 0.00 +0.065 C ATOM 67 N LIG 1 7.752 3.385 -0.106 0.00 0.00 -0.311 NA ATOM 68 H LIG 1 7.290 2.972 0.701 0.00 0.00 +0.122 HD ATOM 69 C LIG 1 7.589 2.472 -1.252 0.00 0.00 +0.101 C ATOM 70 C LIG 1 8.460 1.179 -1.190 0.00 0.00 +0.085 C ATOM 71 N LIG 1 9.911 1.441 -0.924 0.00 0.00 -0.287 NA ATOM 72 C LIG 1 10.170 2.886 -0.748 0.00 0.00 +0.103 C BRANCH 71 73 ATOM 73 C LIG 1 10.777 0.924 -2.016 0.00 0.00 +0.181 C BRANCH 73 74 ATOM 74 C LIG 1 10.630 -0.583 -2.240 0.00 0.00 +0.234 C ATOM 75 N LIG 1 11.371 -1.503 -1.523 0.00 0.00 -0.268 N ATOM 76 C LIG 1 12.284 -1.413 -0.498 0.00 0.00 +0.057 A ATOM 77 C LIG 1 12.854 -2.603 -0.261 0.00 0.00 +0.048 A ATOM 78 N LIG 1 13.844 -2.765 0.663 0.00 0.00 -0.324 N ATOM 79 H LIG 1 14.272 -3.669 0.818 0.00 0.00 +0.169 HD ATOM 80 C LIG 1 14.347 -1.723 1.404 0.00 0.00 +0.253 A ATOM 81 C LIG 1 13.716 -0.374 1.169 0.00 0.00 +0.023 A ATOM 82 O LIG 1 15.249 -1.891 2.217 0.00 0.00 -0.268 OA ATOM 83 C LIG 1 12.339 -3.697 -1.148 0.00 0.00 +0.023 C ATOM 84 C LIG 1 11.732 -4.860 -0.361 0.00 0.00 +0.019 C ATOM 85 C LIG 1 13.431 -4.199 -2.101 0.00 0.00 +0.019 C ATOM 86 C LIG 1 12.702 -0.276 0.281 0.00 0.00 +0.034 A ATOM 87 C LIG 1 11.252 -2.921 -1.925 0.00 0.00 +0.126 C ATOM 88 O LIG 1 9.854 -0.973 -3.127 0.00 0.00 -0.274 OA BRANCH 81 89 ATOM 89 C LIG 1 14.321 0.741 1.987 0.00 0.00 +0.081 C BRANCH 89 90 ATOM 90 C LIG 1 14.088 2.144 1.485 0.00 0.00 +0.028 A ATOM 91 C LIG 1 13.366 3.071 2.238 0.00 0.00 +0.132 A ATOM 92 F LIG 1 12.848 2.718 3.421 0.00 0.00 -0.205 F ATOM 93 C LIG 1 13.169 4.374 1.789 0.00 0.00 +0.077 A ATOM 94 C LIG 1 13.691 4.752 0.563 0.00 0.00 +0.129 A ATOM 95 F LIG 1 13.488 5.997 0.115 0.00 0.00 -0.205 F ATOM 96 C LIG 1 14.427 3.861 -0.208 0.00 0.00 +0.077 A ATOM 97 C LIG 1 14.622 2.569 0.264 0.00 0.00 +0.132 A ATOM 98 F LIG 1 15.334 1.715 -0.484 0.00 0.00 -0.205 F ENDBRANCH 89 90 ENDBRANCH 81 89 ENDBRANCH 73 74 ENDBRANCH 71 73 ENDBRANCH 64 70 ENDBRANCH 58 64 ENDBRANCH 54 60 ENDBRANCH 53 55 ENDBRANCH 1 53 TORSDOF 18