REMARK Name = BDB042359 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.284 1.137 0.435 0.00 0.00 -0.030 A ATOM 2 C LIG 1 0.630 0.190 1.233 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -0.299 -0.693 0.677 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -0.585 -0.657 -0.693 0.00 0.00 -0.030 A ATOM 5 C LIG 1 0.115 0.252 -1.502 0.00 0.00 +0.005 A ATOM 6 C LIG 1 1.043 1.137 -0.945 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -1.670 -1.527 -1.280 0.00 0.00 +0.139 C BRANCH 7 8 ATOM 8 N LIG 1 -2.834 -0.730 -1.627 0.00 0.00 -0.309 N ATOM 9 H LIG 1 -2.686 -0.065 -2.378 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -3.757 -0.220 -0.748 0.00 0.00 +0.243 C ATOM 11 O LIG 1 -4.327 0.829 -1.067 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 -4.102 -0.995 0.538 0.00 0.00 +0.217 C ATOM 13 O LIG 1 -4.276 -0.119 1.659 0.00 0.00 -0.365 OA ATOM 14 C LIG 1 -5.601 -0.126 2.191 0.00 0.00 +0.176 C ATOM 15 C LIG 1 -6.647 -0.093 1.074 0.00 0.00 +0.112 C ATOM 16 N LIG 1 -6.659 -1.351 0.292 0.00 0.00 -0.296 NA ATOM 17 C LIG 1 -5.300 -1.948 0.265 0.00 0.00 +0.125 C BRANCH 16 18 ATOM 18 C LIG 1 -7.213 -1.133 -1.060 0.00 0.00 +0.104 C BRANCH 18 19 ATOM 19 C LIG 1 -8.192 -2.236 -1.594 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -9.637 -1.960 -1.320 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 -10.452 -3.029 -1.953 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -10.025 -4.475 -1.587 0.00 0.00 +0.065 C ATOM 23 C LIG 1 -10.883 -5.486 -2.347 0.00 0.00 +0.025 C ATOM 24 N LIG 1 -8.601 -4.724 -1.894 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 -8.476 -4.654 -2.904 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -7.760 -3.690 -1.253 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 -9.927 -1.855 0.129 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 -11.384 -1.424 0.385 0.00 0.00 +0.234 C ATOM 29 N LIG 1 -11.706 -0.100 0.102 0.00 0.00 -0.268 N ATOM 30 C LIG 1 -12.925 0.510 0.287 0.00 0.00 +0.057 A ATOM 31 C LIG 1 -12.900 1.792 -0.094 0.00 0.00 +0.048 A ATOM 32 N LIG 1 -13.999 2.594 0.012 0.00 0.00 -0.324 N ATOM 33 H LIG 1 -13.970 3.566 -0.269 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 -15.202 2.148 0.516 0.00 0.00 +0.253 A ATOM 35 C LIG 1 -15.249 0.703 0.934 0.00 0.00 +0.023 A ATOM 36 O LIG 1 -16.169 2.893 0.616 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 -11.563 2.222 -0.620 0.00 0.00 +0.023 C ATOM 38 C LIG 1 -11.643 2.686 -2.077 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -10.923 3.306 0.256 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -14.135 -0.050 0.822 0.00 0.00 +0.034 A ATOM 41 C LIG 1 -10.779 0.885 -0.507 0.00 0.00 +0.126 C ATOM 42 O LIG 1 -12.185 -2.252 0.827 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 -16.547 0.191 1.500 0.00 0.00 +0.076 C BRANCH 43 44 ATOM 44 C LIG 1 -17.705 0.164 0.510 0.00 0.00 -0.031 A ATOM 45 C LIG 1 -18.969 0.724 0.818 0.00 0.00 +0.060 A ATOM 46 C LIG 1 -19.993 0.672 -0.150 0.00 0.00 +0.032 A ATOM 47 C LIG 1 -19.780 0.062 -1.384 0.00 0.00 +0.042 A ATOM 48 CL LIG 1 -21.049 0.014 -2.545 0.00 0.00 -0.084 Cl ATOM 49 C LIG 1 -18.551 -0.514 -1.678 0.00 0.00 +0.020 A ATOM 50 C LIG 1 -17.523 -0.470 -0.736 0.00 0.00 +0.006 A BRANCH 45 51 ATOM 51 C LIG 1 -19.270 1.364 2.158 0.00 0.00 +0.418 C ATOM 52 F LIG 1 -18.551 2.491 2.400 0.00 0.00 -0.166 F ATOM 53 F LIG 1 -20.578 1.726 2.305 0.00 0.00 -0.166 F ATOM 54 F LIG 1 -19.013 0.521 3.200 0.00 0.00 -0.166 F ENDBRANCH 45 51 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 55 ATOM 55 C LIG 1 2.194 2.155 1.067 0.00 0.00 +0.139 C BRANCH 55 57 ATOM 56 C LIG 1 4.157 1.079 2.100 0.00 0.00 +0.243 C ATOM 57 N LIG 1 3.585 1.766 1.042 0.00 0.00 -0.309 N ATOM 58 H LIG 1 4.186 2.239 0.382 0.00 0.00 +0.149 HD ATOM 59 O LIG 1 3.496 0.587 3.011 0.00 0.00 -0.273 OA BRANCH 56 62 ATOM 60 N LIG 1 7.604 -0.218 0.914 0.00 0.00 -0.296 NA ATOM 61 C LIG 1 6.180 0.198 0.842 0.00 0.00 +0.125 C ATOM 62 C LIG 1 5.699 1.038 2.053 0.00 0.00 +0.217 C ATOM 63 O LIG 1 6.298 0.630 3.291 0.00 0.00 -0.365 OA ATOM 64 C LIG 1 6.706 -0.737 3.261 0.00 0.00 +0.176 C ATOM 65 C LIG 1 7.788 -0.971 2.183 0.00 0.00 +0.112 C BRANCH 60 66 ATOM 66 C LIG 1 8.514 0.953 0.837 0.00 0.00 +0.104 C BRANCH 66 72 ATOM 67 C LIG 1 8.619 4.306 -2.873 0.00 0.00 +0.025 C ATOM 68 C LIG 1 8.127 3.840 -1.499 0.00 0.00 +0.065 C ATOM 69 N LIG 1 7.274 2.642 -1.613 0.00 0.00 -0.311 NA ATOM 70 H LIG 1 6.702 2.714 -2.458 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 8.084 1.414 -1.709 0.00 0.00 +0.101 C ATOM 72 C LIG 1 9.128 1.238 -0.575 0.00 0.00 +0.085 C ATOM 73 N LIG 1 10.046 2.417 -0.468 0.00 0.00 -0.287 NA ATOM 74 C LIG 1 9.278 3.681 -0.466 0.00 0.00 +0.103 C BRANCH 73 75 ATOM 75 C LIG 1 11.100 2.409 -1.499 0.00 0.00 +0.181 C BRANCH 75 76 ATOM 76 C LIG 1 12.180 1.349 -1.225 0.00 0.00 +0.234 C ATOM 77 N LIG 1 12.972 1.527 -0.095 0.00 0.00 -0.268 N ATOM 78 C LIG 1 14.081 0.794 0.258 0.00 0.00 +0.057 A ATOM 79 C LIG 1 14.674 1.291 1.348 0.00 0.00 +0.048 A ATOM 80 N LIG 1 15.835 0.764 1.837 0.00 0.00 -0.324 N ATOM 81 H LIG 1 16.294 1.165 2.643 0.00 0.00 +0.169 HD ATOM 82 C LIG 1 16.481 -0.295 1.239 0.00 0.00 +0.253 A ATOM 83 C LIG 1 15.803 -0.901 0.037 0.00 0.00 +0.023 A ATOM 84 O LIG 1 17.554 -0.708 1.664 0.00 0.00 -0.268 OA ATOM 85 C LIG 1 13.968 2.489 1.907 0.00 0.00 +0.023 C ATOM 86 C LIG 1 14.838 3.747 1.826 0.00 0.00 +0.019 C ATOM 87 C LIG 1 13.487 2.259 3.342 0.00 0.00 +0.019 C ATOM 88 C LIG 1 14.653 -0.347 -0.406 0.00 0.00 +0.034 A ATOM 89 C LIG 1 12.768 2.583 0.925 0.00 0.00 +0.126 C ATOM 90 O LIG 1 12.341 0.443 -2.048 0.00 0.00 -0.274 OA BRANCH 83 91 ATOM 91 C LIG 1 16.482 -2.099 -0.574 0.00 0.00 +0.076 C BRANCH 91 92 ATOM 92 C LIG 1 15.546 -3.215 -1.011 0.00 0.00 -0.031 A ATOM 93 C LIG 1 14.997 -4.147 -0.096 0.00 0.00 +0.060 A ATOM 94 C LIG 1 14.119 -5.139 -0.576 0.00 0.00 +0.032 A ATOM 95 C LIG 1 13.793 -5.211 -1.929 0.00 0.00 +0.042 A ATOM 96 CL LIG 1 12.719 -6.434 -2.485 0.00 0.00 -0.084 Cl ATOM 97 C LIG 1 14.332 -4.300 -2.828 0.00 0.00 +0.020 A ATOM 98 C LIG 1 15.202 -3.307 -2.373 0.00 0.00 +0.006 A BRANCH 93 99 ATOM 99 C LIG 1 15.327 -4.120 1.383 0.00 0.00 +0.418 C ATOM 100 F LIG 1 14.914 -2.977 1.996 0.00 0.00 -0.166 F ATOM 101 F LIG 1 14.749 -5.138 2.086 0.00 0.00 -0.166 F ATOM 102 F LIG 1 16.663 -4.229 1.624 0.00 0.00 -0.166 F ENDBRANCH 93 99 ENDBRANCH 91 92 ENDBRANCH 83 91 ENDBRANCH 75 76 ENDBRANCH 73 75 ENDBRANCH 66 72 ENDBRANCH 60 66 ENDBRANCH 56 62 ENDBRANCH 55 57 ENDBRANCH 1 55 TORSDOF 20