REMARK Name = BDB015282 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.435 0.632 0.655 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -0.346 0.397 -0.485 0.00 0.00 +0.014 A ATOM 3 C LIG 1 -1.693 0.781 -0.502 0.00 0.00 +0.014 A ATOM 4 C LIG 1 -2.260 1.407 0.615 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -1.469 1.672 1.739 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -0.127 1.285 1.758 0.00 0.00 +0.014 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 2.196 -0.925 0.060 0.00 0.00 -0.281 N ATOM 8 H LIG 1 1.430 -1.470 -0.309 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 1.875 0.249 0.717 0.00 0.00 +0.248 C ATOM 10 O LIG 1 2.636 0.970 1.350 0.00 0.00 -0.270 OA BRANCH 7 18 ATOM 11 C LIG 1 9.543 -1.016 0.983 0.00 0.00 +0.237 C ATOM 12 N LIG 1 8.413 -1.495 0.335 0.00 0.00 -0.284 N ATOM 13 C LIG 1 8.428 -2.346 -0.878 0.00 0.00 +0.167 C ATOM 14 C LIG 1 7.299 -3.385 -0.813 0.00 0.00 +0.067 C ATOM 15 C LIG 1 5.966 -2.728 -0.557 0.00 0.00 -0.040 A ATOM 16 C LIG 1 5.909 -1.506 0.128 0.00 0.00 -0.025 A ATOM 17 C LIG 1 4.658 -0.899 0.347 0.00 0.00 +0.028 A ATOM 18 C LIG 1 3.477 -1.494 -0.099 0.00 0.00 +0.034 A ATOM 19 C LIG 1 3.551 -2.723 -0.760 0.00 0.00 +0.023 A ATOM 20 C LIG 1 4.783 -3.341 -0.981 0.00 0.00 +0.006 A ATOM 21 C LIG 1 7.152 -0.809 0.629 0.00 0.00 +0.144 C ATOM 22 O LIG 1 9.476 -0.013 1.708 0.00 0.00 -0.274 OA BRANCH 13 23 ATOM 23 C LIG 1 8.351 -1.558 -2.217 0.00 0.00 +0.234 C ATOM 24 N LIG 1 8.664 -0.221 -2.133 0.00 0.00 -0.307 N ATOM 25 H LIG 1 9.076 0.122 -1.275 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 8.094 -2.114 -3.281 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 8.671 0.664 -3.290 0.00 0.00 +0.103 C ATOM 28 C LIG 1 7.260 0.862 -3.860 0.00 0.00 +0.033 C BRANCH 27 29 ATOM 29 C LIG 1 9.266 2.009 -2.923 0.00 0.00 +0.008 A ATOM 30 C LIG 1 10.324 2.535 -3.671 0.00 0.00 +0.128 A ATOM 31 F LIG 1 10.820 1.849 -4.711 0.00 0.00 -0.205 F ATOM 32 C LIG 1 10.873 3.780 -3.374 0.00 0.00 +0.039 A ATOM 33 C LIG 1 10.362 4.530 -2.313 0.00 0.00 +0.003 A ATOM 34 C LIG 1 9.305 4.029 -1.558 0.00 0.00 +0.000 A ATOM 35 C LIG 1 8.758 2.778 -1.861 0.00 0.00 +0.008 A ENDBRANCH 27 29 ENDBRANCH 24 27 ENDBRANCH 13 23 BRANCH 11 36 ATOM 36 C LIG 1 10.899 -1.764 0.856 0.00 0.00 +0.164 C BRANCH 36 37 ATOM 37 C LIG 1 11.112 -2.857 1.951 0.00 0.00 -0.011 C ATOM 38 C LIG 1 12.501 -3.505 1.752 0.00 0.00 +0.013 C ATOM 39 C LIG 1 10.060 -3.975 1.834 0.00 0.00 +0.013 C ATOM 40 C LIG 1 11.040 -2.280 3.379 0.00 0.00 +0.013 C ENDBRANCH 36 37 BRANCH 36 42 ATOM 41 C LIG 1 12.443 -0.160 -0.222 0.00 0.00 +0.230 C ATOM 42 N LIG 1 11.917 -0.706 0.933 0.00 0.00 -0.302 N ATOM 43 H LIG 1 11.817 -0.077 1.726 0.00 0.00 +0.150 HD ATOM 44 O LIG 1 12.284 -0.679 -1.329 0.00 0.00 -0.274 OA BRANCH 41 45 ATOM 45 C LIG 1 13.294 1.116 -0.012 0.00 0.00 +0.137 C ATOM 46 C LIG 1 12.418 2.283 0.436 0.00 0.00 +0.034 C BRANCH 45 48 ATOM 47 C LIG 1 15.396 1.592 -1.137 0.00 0.00 +0.101 C ATOM 48 N LIG 1 13.951 1.480 -1.289 0.00 0.00 -0.309 NA ATOM 49 H LIG 1 13.746 0.737 -1.972 0.00 0.00 +0.122 HD ENDBRANCH 45 48 ENDBRANCH 41 45 ENDBRANCH 36 42 ENDBRANCH 11 36 ENDBRANCH 7 18 ENDBRANCH 1 9 BRANCH 4 50 ATOM 50 C LIG 1 -3.680 1.852 0.631 0.00 0.00 +0.244 C ATOM 51 N LIG 1 -4.562 1.112 -0.131 0.00 0.00 -0.307 N ATOM 52 H LIG 1 -4.271 0.194 -0.438 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 -4.029 2.795 1.329 0.00 0.00 -0.270 OA BRANCH 51 54 ATOM 54 C LIG 1 -5.986 1.391 -0.069 0.00 0.00 +0.093 C ATOM 55 C LIG 1 -6.648 0.985 1.256 0.00 0.00 +0.131 C ATOM 56 N LIG 1 -8.020 0.653 0.904 0.00 0.00 -0.287 N ATOM 57 C LIG 1 -9.132 0.806 1.706 0.00 0.00 +0.237 C ATOM 58 O LIG 1 -10.264 0.877 1.210 0.00 0.00 -0.274 OA ATOM 59 C LIG 1 -8.189 0.548 -0.540 0.00 0.00 +0.164 C ATOM 60 C LIG 1 -6.774 0.612 -1.114 0.00 0.00 +0.055 C BRANCH 59 61 ATOM 61 C LIG 1 -8.830 -0.793 -0.944 0.00 0.00 +0.234 C ATOM 62 N LIG 1 -9.587 -0.723 -2.094 0.00 0.00 -0.307 N ATOM 63 H LIG 1 -9.643 0.143 -2.612 0.00 0.00 +0.149 HD ATOM 64 O LIG 1 -8.620 -1.844 -0.342 0.00 0.00 -0.274 OA BRANCH 62 65 ATOM 65 C LIG 1 -10.202 -1.903 -2.688 0.00 0.00 +0.103 C ATOM 66 C LIG 1 -11.478 -1.568 -3.439 0.00 0.00 -0.024 A ATOM 67 C LIG 1 -11.956 -2.492 -4.389 0.00 0.00 -0.042 A ATOM 68 C LIG 1 -13.154 -2.249 -5.071 0.00 0.00 +0.004 A ATOM 69 C LIG 1 -13.888 -1.093 -4.807 0.00 0.00 +0.000 A ATOM 70 C LIG 1 -13.444 -0.190 -3.844 0.00 0.00 +0.000 A ATOM 71 C LIG 1 -11.188 -3.769 -4.610 0.00 0.00 +0.035 C ATOM 72 C LIG 1 -9.701 -3.468 -4.718 0.00 0.00 +0.007 C ATOM 73 C LIG 1 -12.256 -0.433 -3.151 0.00 0.00 +0.006 A ATOM 74 C LIG 1 -9.154 -2.614 -3.572 0.00 0.00 +0.027 C ENDBRANCH 62 65 ENDBRANCH 59 61 BRANCH 57 75 ATOM 75 C LIG 1 -8.952 0.823 3.248 0.00 0.00 +0.164 C BRANCH 75 76 ATOM 76 C LIG 1 -9.011 -0.598 3.899 0.00 0.00 -0.011 C ATOM 77 C LIG 1 -7.782 -1.438 3.503 0.00 0.00 +0.013 C ATOM 78 C LIG 1 -8.994 -0.456 5.437 0.00 0.00 +0.013 C ATOM 79 C LIG 1 -10.277 -1.378 3.496 0.00 0.00 +0.013 C ENDBRANCH 75 76 BRANCH 75 80 ATOM 80 N LIG 1 -10.032 1.691 3.747 0.00 0.00 -0.302 N ATOM 81 H LIG 1 -10.958 1.373 3.492 0.00 0.00 +0.150 HD ATOM 82 C LIG 1 -9.855 3.059 3.783 0.00 0.00 +0.230 C ATOM 83 O LIG 1 -8.750 3.575 3.606 0.00 0.00 -0.274 OA BRANCH 82 84 ATOM 84 C LIG 1 -11.111 3.901 4.152 0.00 0.00 +0.137 C ATOM 85 C LIG 1 -12.419 3.394 3.545 0.00 0.00 +0.034 C BRANCH 84 86 ATOM 86 N LIG 1 -10.865 5.337 3.852 0.00 0.00 -0.309 NA ATOM 87 H LIG 1 -9.910 5.538 4.175 0.00 0.00 +0.122 HD ATOM 88 C LIG 1 -10.921 5.659 2.429 0.00 0.00 +0.101 C ENDBRANCH 84 86 ENDBRANCH 82 84 ENDBRANCH 75 80 ENDBRANCH 57 75 ENDBRANCH 51 54 ENDBRANCH 4 50 TORSDOF 19