REMARK Name = BDB042229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.507 -0.855 0.247 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.422 -1.164 -0.944 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 3.652 -0.256 -1.051 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 3.495 0.813 -2.136 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 4.736 1.699 -2.302 0.00 0.00 +0.009 C BRANCH 5 6 ATOM 6 C LIG 1 4.774 2.898 -1.356 0.00 0.00 +0.096 C BRANCH 6 7 ATOM 7 C LIG 1 5.071 2.553 0.088 0.00 0.00 +0.213 C ATOM 8 N LIG 1 6.327 2.030 0.296 0.00 0.00 -0.311 N ATOM 9 H LIG 1 6.898 1.798 -0.503 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 4.263 2.768 0.983 0.00 0.00 -0.276 OA BRANCH 8 11 ATOM 11 C LIG 1 6.766 1.549 1.603 0.00 0.00 +0.087 C ATOM 12 C LIG 1 8.230 1.945 1.897 0.00 0.00 +0.106 C ATOM 13 N LIG 1 9.253 1.027 1.391 0.00 0.00 -0.299 NA ATOM 14 C LIG 1 9.023 -0.381 1.740 0.00 0.00 +0.084 C ATOM 15 C LIG 1 7.691 -0.647 2.455 0.00 0.00 +0.017 C ATOM 16 C LIG 1 6.543 0.032 1.717 0.00 0.00 +0.025 C BRANCH 13 17 ATOM 17 C LIG 1 9.611 1.228 -0.020 0.00 0.00 +0.104 C BRANCH 17 18 ATOM 18 C LIG 1 11.012 0.653 -0.454 0.00 0.00 +0.085 C ATOM 19 N LIG 1 12.095 0.991 0.508 0.00 0.00 -0.287 NA ATOM 20 C LIG 1 12.417 2.436 0.443 0.00 0.00 +0.103 C ATOM 21 C LIG 1 12.155 3.144 -0.921 0.00 0.00 +0.065 C ATOM 22 C LIG 1 13.106 4.321 -1.113 0.00 0.00 +0.025 C ATOM 23 N LIG 1 12.262 2.236 -2.076 0.00 0.00 -0.311 NA ATOM 24 H LIG 1 13.214 1.873 -2.095 0.00 0.00 +0.122 HD ATOM 25 C LIG 1 11.335 1.097 -1.918 0.00 0.00 +0.101 C BRANCH 19 26 ATOM 26 C LIG 1 13.314 0.160 0.359 0.00 0.00 +0.181 C BRANCH 26 27 ATOM 27 C LIG 1 13.121 -1.324 0.716 0.00 0.00 +0.234 C ATOM 28 N LIG 1 14.214 -2.183 0.622 0.00 0.00 -0.268 N ATOM 29 C LIG 1 15.546 -2.019 0.311 0.00 0.00 +0.057 A ATOM 30 C LIG 1 16.192 -3.194 0.361 0.00 0.00 +0.048 A ATOM 31 N LIG 1 17.525 -3.307 0.090 0.00 0.00 -0.324 N ATOM 32 H LIG 1 17.991 -4.206 0.122 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 18.310 -2.234 -0.251 0.00 0.00 +0.253 A ATOM 34 C LIG 1 17.623 -0.893 -0.282 0.00 0.00 +0.023 A ATOM 35 O LIG 1 19.501 -2.364 -0.512 0.00 0.00 -0.268 OA ATOM 36 C LIG 1 15.314 -4.348 0.743 0.00 0.00 +0.023 C ATOM 37 C LIG 1 15.760 -4.994 2.059 0.00 0.00 +0.019 C ATOM 38 C LIG 1 15.232 -5.398 -0.370 0.00 0.00 +0.019 C ATOM 39 C LIG 1 16.297 -0.834 -0.018 0.00 0.00 +0.034 A ATOM 40 C LIG 1 13.967 -3.612 0.915 0.00 0.00 +0.126 C ATOM 41 O LIG 1 12.027 -1.783 1.065 0.00 0.00 -0.274 OA BRANCH 34 42 ATOM 42 C LIG 1 18.552 0.251 -0.607 0.00 0.00 +0.075 C BRANCH 42 43 ATOM 43 C LIG 1 17.969 1.646 -0.518 0.00 0.00 -0.043 A ATOM 44 C LIG 1 17.584 2.331 -1.681 0.00 0.00 +0.007 A ATOM 45 C LIG 1 17.076 3.628 -1.598 0.00 0.00 +0.038 A ATOM 46 C LIG 1 16.942 4.233 -0.354 0.00 0.00 +0.123 A ATOM 47 F LIG 1 16.444 5.474 -0.277 0.00 0.00 -0.205 F ATOM 48 C LIG 1 17.300 3.567 0.810 0.00 0.00 +0.038 A ATOM 49 C LIG 1 17.818 2.274 0.730 0.00 0.00 +0.007 A ENDBRANCH 42 43 ENDBRANCH 34 42 ENDBRANCH 26 27 ENDBRANCH 19 26 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 8 11 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 50 ATOM 50 C LIG 1 0.853 0.526 0.189 0.00 0.00 +0.000 C BRANCH 50 51 ATOM 51 C LIG 1 -0.098 0.798 1.362 0.00 0.00 +0.000 C BRANCH 51 52 ATOM 52 C LIG 1 -1.268 -0.179 1.517 0.00 0.00 +0.000 C BRANCH 52 53 ATOM 53 C LIG 1 -2.170 -0.329 0.288 0.00 0.00 +0.000 C BRANCH 53 54 ATOM 54 C LIG 1 -2.995 0.928 -0.007 0.00 0.00 +0.007 C BRANCH 54 55 ATOM 55 C LIG 1 -3.814 0.808 -1.290 0.00 0.00 +0.074 C BRANCH 55 56 ATOM 56 C LIG 1 -4.799 -0.343 -1.265 0.00 0.00 +0.134 C ATOM 57 O LIG 1 -4.564 -1.377 -1.889 0.00 0.00 -0.297 OA BRANCH 56 58 ATOM 58 C LIG 1 -6.091 -0.138 -0.484 0.00 0.00 +0.079 C BRANCH 58 61 ATOM 59 N LIG 1 -8.922 -2.484 0.599 0.00 0.00 -0.301 NA ATOM 60 C LIG 1 -8.255 -1.216 0.267 0.00 0.00 +0.088 C ATOM 61 C LIG 1 -6.785 -1.460 -0.123 0.00 0.00 +0.010 C ATOM 62 C LIG 1 -6.049 -2.176 1.020 0.00 0.00 +0.006 C ATOM 63 C LIG 1 -6.800 -3.437 1.433 0.00 0.00 +0.016 C ATOM 64 C LIG 1 -8.268 -3.142 1.738 0.00 0.00 +0.084 C BRANCH 59 65 ATOM 65 C LIG 1 -10.372 -2.326 0.842 0.00 0.00 +0.104 C BRANCH 65 71 ATOM 66 C LIG 1 -13.755 -5.592 -0.567 0.00 0.00 +0.025 C ATOM 67 C LIG 1 -12.804 -4.434 -0.259 0.00 0.00 +0.065 C ATOM 68 N LIG 1 -11.563 -4.595 -1.034 0.00 0.00 -0.311 NA ATOM 69 H LIG 1 -11.713 -5.176 -1.858 0.00 0.00 +0.122 HD ATOM 70 C LIG 1 -10.998 -3.304 -1.460 0.00 0.00 +0.101 C ATOM 71 C LIG 1 -11.219 -2.128 -0.463 0.00 0.00 +0.085 C ATOM 72 N LIG 1 -12.677 -1.874 -0.287 0.00 0.00 -0.287 NA ATOM 73 C LIG 1 -13.517 -3.075 -0.474 0.00 0.00 +0.103 C BRANCH 72 74 ATOM 74 C LIG 1 -13.037 -1.074 0.890 0.00 0.00 +0.181 C BRANCH 74 75 ATOM 75 C LIG 1 -14.476 -0.529 0.796 0.00 0.00 +0.234 C ATOM 76 N LIG 1 -14.727 0.429 -0.178 0.00 0.00 -0.268 N ATOM 77 C LIG 1 -15.935 1.026 -0.454 0.00 0.00 +0.057 A ATOM 78 C LIG 1 -15.826 1.940 -1.425 0.00 0.00 +0.048 A ATOM 79 N LIG 1 -16.902 2.658 -1.861 0.00 0.00 -0.324 N ATOM 80 H LIG 1 -16.810 3.344 -2.599 0.00 0.00 +0.169 HD ATOM 81 C LIG 1 -18.168 2.494 -1.341 0.00 0.00 +0.253 A ATOM 82 C LIG 1 -18.304 1.478 -0.240 0.00 0.00 +0.023 A ATOM 83 O LIG 1 -19.121 3.139 -1.768 0.00 0.00 -0.268 OA ATOM 84 C LIG 1 -14.427 2.073 -1.948 0.00 0.00 +0.023 C ATOM 85 C LIG 1 -13.838 3.453 -1.637 0.00 0.00 +0.019 C ATOM 86 C LIG 1 -14.342 1.776 -3.449 0.00 0.00 +0.019 C ATOM 87 C LIG 1 -17.216 0.781 0.150 0.00 0.00 +0.034 A ATOM 88 C LIG 1 -13.716 0.967 -1.120 0.00 0.00 +0.126 C ATOM 89 O LIG 1 -15.325 -0.948 1.589 0.00 0.00 -0.274 OA BRANCH 82 90 ATOM 90 C LIG 1 -19.677 1.262 0.330 0.00 0.00 +0.075 C BRANCH 90 91 ATOM 91 C LIG 1 -19.995 2.198 1.475 0.00 0.00 -0.043 A ATOM 92 C LIG 1 -20.587 3.447 1.230 0.00 0.00 +0.007 A ATOM 93 C LIG 1 -20.862 4.318 2.285 0.00 0.00 +0.038 A ATOM 94 C LIG 1 -20.542 3.942 3.584 0.00 0.00 +0.123 A ATOM 95 F LIG 1 -20.804 4.779 4.596 0.00 0.00 -0.205 F ATOM 96 C LIG 1 -19.950 2.713 3.848 0.00 0.00 +0.038 A ATOM 97 C LIG 1 -19.674 1.841 2.795 0.00 0.00 +0.007 A ENDBRANCH 90 91 ENDBRANCH 82 90 ENDBRANCH 74 75 ENDBRANCH 72 74 ENDBRANCH 65 71 ENDBRANCH 59 65 ENDBRANCH 58 61 ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 28