REMARK Name = BDB055120 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.349 4.120 0.483 0.00 0.00 -0.088 C ATOM 2 C LIG 1 0.846 4.200 0.411 0.00 0.00 -0.015 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 2.379 4.338 0.326 0.00 0.00 -0.015 C ATOM 4 C LIG 1 3.572 4.466 0.273 0.00 0.00 -0.088 C BRANCH 4 5 ATOM 5 C LIG 1 5.032 4.630 0.233 0.00 0.00 +0.099 C BRANCH 5 6 ATOM 6 C LIG 1 5.577 4.645 -1.191 0.00 0.00 +0.108 C BRANCH 6 7 ATOM 7 C LIG 1 5.507 3.287 -1.859 0.00 0.00 +0.214 C ATOM 8 N LIG 1 6.270 2.320 -1.248 0.00 0.00 -0.314 N ATOM 9 H LIG 1 6.990 2.594 -0.593 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 4.848 3.080 -2.873 0.00 0.00 -0.276 OA BRANCH 8 11 ATOM 11 C LIG 1 6.332 0.963 -1.758 0.00 0.00 +0.123 C BRANCH 11 12 ATOM 12 C LIG 1 7.281 0.821 -2.956 0.00 0.00 +0.123 C BRANCH 12 13 ATOM 13 N LIG 1 8.648 1.244 -2.689 0.00 0.00 -0.312 N ATOM 14 H LIG 1 9.119 1.756 -3.426 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 9.448 0.558 -1.790 0.00 0.00 +0.238 C ATOM 16 O LIG 1 9.018 -0.350 -1.077 0.00 0.00 -0.273 OA BRANCH 15 17 ATOM 17 C LIG 1 10.936 1.011 -1.772 0.00 0.00 +0.189 C BRANCH 17 18 ATOM 18 C LIG 1 11.693 0.482 -2.976 0.00 0.00 -0.018 A ATOM 19 C LIG 1 11.551 -0.847 -3.411 0.00 0.00 +0.006 A ATOM 20 C LIG 1 12.206 -1.291 -4.562 0.00 0.00 +0.000 A ATOM 21 C LIG 1 13.035 -0.423 -5.272 0.00 0.00 +0.000 A ATOM 22 C LIG 1 13.213 0.885 -4.832 0.00 0.00 +0.000 A ATOM 23 C LIG 1 12.545 1.337 -3.692 0.00 0.00 +0.006 A ENDBRANCH 17 18 BRANCH 17 24 ATOM 24 N LIG 1 11.558 0.587 -0.529 0.00 0.00 -0.299 N ATOM 25 H LIG 1 11.714 -0.415 -0.411 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 11.263 1.276 0.627 0.00 0.00 +0.234 C ATOM 27 O LIG 1 10.685 2.364 0.596 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 11.573 0.518 1.946 0.00 0.00 +0.162 C ATOM 29 N LIG 1 12.966 0.039 2.065 0.00 0.00 -0.285 N ATOM 30 C LIG 1 13.678 0.801 3.091 0.00 0.00 +0.077 C ATOM 31 C LIG 1 15.091 1.170 2.670 0.00 0.00 +0.023 C ATOM 32 C LIG 1 16.092 0.066 2.998 0.00 0.00 +0.010 C ATOM 33 C LIG 1 15.550 -1.373 2.934 0.00 0.00 +0.044 C ATOM 34 C LIG 1 14.797 -1.703 1.631 0.00 0.00 +0.164 C ATOM 35 C LIG 1 12.792 2.028 3.318 0.00 0.00 +0.025 C ATOM 36 C LIG 1 13.361 -1.129 1.453 0.00 0.00 +0.237 C ATOM 37 O LIG 1 12.608 -1.656 0.619 0.00 0.00 -0.274 OA ATOM 38 C LIG 1 11.397 1.438 3.158 0.00 0.00 +0.034 C BRANCH 34 39 ATOM 39 N LIG 1 15.577 -1.426 0.419 0.00 0.00 -0.302 N ATOM 40 H LIG 1 15.211 -0.721 -0.212 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 16.431 -2.372 -0.113 0.00 0.00 +0.231 C ATOM 42 O LIG 1 16.682 -3.439 0.452 0.00 0.00 -0.274 OA BRANCH 41 43 ATOM 43 C LIG 1 17.080 -1.970 -1.456 0.00 0.00 +0.140 C BRANCH 43 44 ATOM 44 N LIG 1 18.541 -2.211 -1.394 0.00 0.00 -0.309 NA ATOM 45 H LIG 1 18.687 -3.165 -1.043 0.00 0.00 +0.122 HD ATOM 46 C LIG 1 19.225 -1.276 -0.512 0.00 0.00 +0.101 C ENDBRANCH 43 44 BRANCH 43 47 ATOM 47 C LIG 1 16.489 -2.826 -2.586 0.00 0.00 +0.025 C ATOM 48 C LIG 1 15.010 -2.547 -2.816 0.00 0.00 +0.006 C ENDBRANCH 43 47 ENDBRANCH 41 43 ENDBRANCH 34 39 BRANCH 33 49 ATOM 49 C LIG 1 16.717 -2.333 3.240 0.00 0.00 +0.161 C BRANCH 49 50 ATOM 50 O LIG 1 16.304 -3.690 3.179 0.00 0.00 -0.395 OA ATOM 51 H LIG 1 16.439 -3.964 2.243 0.00 0.00 +0.209 HD ENDBRANCH 49 50 ENDBRANCH 33 49 ENDBRANCH 26 28 ENDBRANCH 17 24 ENDBRANCH 15 17 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 3 BRANCH 1 52 ATOM 52 C LIG 1 -1.816 4.055 0.565 0.00 0.00 +0.099 C BRANCH 52 53 ATOM 53 C LIG 1 -2.283 2.697 1.077 0.00 0.00 +0.108 C BRANCH 53 56 ATOM 54 N LIG 1 -4.258 1.450 1.687 0.00 0.00 -0.314 N ATOM 55 H LIG 1 -3.610 0.693 1.860 0.00 0.00 +0.149 HD ATOM 56 C LIG 1 -3.787 2.662 1.229 0.00 0.00 +0.214 C ATOM 57 O LIG 1 -4.520 3.610 0.974 0.00 0.00 -0.276 OA BRANCH 54 58 ATOM 58 C LIG 1 -5.674 1.235 1.913 0.00 0.00 +0.123 C BRANCH 58 59 ATOM 59 C LIG 1 -6.473 1.087 0.611 0.00 0.00 +0.123 C BRANCH 59 61 ATOM 60 C LIG 1 -8.696 -0.048 0.583 0.00 0.00 +0.238 C ATOM 61 N LIG 1 -7.903 1.050 0.857 0.00 0.00 -0.312 N ATOM 62 H LIG 1 -8.343 1.905 1.173 0.00 0.00 +0.149 HD ATOM 63 O LIG 1 -8.243 -1.113 0.163 0.00 0.00 -0.273 OA BRANCH 60 64 ATOM 64 C LIG 1 -10.204 0.155 0.880 0.00 0.00 +0.189 C BRANCH 64 65 ATOM 65 C LIG 1 -10.534 0.026 2.356 0.00 0.00 -0.018 A ATOM 66 C LIG 1 -9.935 -0.949 3.170 0.00 0.00 +0.006 A ATOM 67 C LIG 1 -10.274 -1.051 4.522 0.00 0.00 +0.000 A ATOM 68 C LIG 1 -11.216 -0.188 5.075 0.00 0.00 +0.000 A ATOM 69 C LIG 1 -11.837 0.768 4.275 0.00 0.00 +0.000 A ATOM 70 C LIG 1 -11.508 0.867 2.922 0.00 0.00 +0.006 A ENDBRANCH 64 65 BRANCH 64 72 ATOM 71 C LIG 1 -12.179 -0.475 -0.473 0.00 0.00 +0.234 C ATOM 72 N LIG 1 -10.975 -0.802 0.108 0.00 0.00 -0.299 N ATOM 73 H LIG 1 -10.625 -1.753 0.074 0.00 0.00 +0.150 HD ATOM 74 O LIG 1 -12.650 0.661 -0.422 0.00 0.00 -0.274 OA BRANCH 71 82 ATOM 75 C LIG 1 -16.614 -0.882 -1.308 0.00 0.00 +0.164 C ATOM 76 C LIG 1 -16.615 0.626 -1.629 0.00 0.00 +0.044 C ATOM 77 C LIG 1 -15.520 1.051 -2.643 0.00 0.00 +0.010 C ATOM 78 C LIG 1 -15.137 -0.017 -3.664 0.00 0.00 +0.023 C ATOM 79 C LIG 1 -14.293 -1.176 -3.113 0.00 0.00 +0.077 C ATOM 80 C LIG 1 -12.823 -1.089 -3.548 0.00 0.00 +0.025 C ATOM 81 C LIG 1 -12.109 -1.964 -2.522 0.00 0.00 +0.034 C ATOM 82 C LIG 1 -12.852 -1.644 -1.225 0.00 0.00 +0.162 C ATOM 83 N LIG 1 -14.204 -1.300 -1.660 0.00 0.00 -0.285 N ATOM 84 C LIG 1 -15.253 -1.335 -0.771 0.00 0.00 +0.237 C ATOM 85 O LIG 1 -15.102 -1.645 0.413 0.00 0.00 -0.274 OA BRANCH 75 87 ATOM 86 C LIG 1 -18.477 -2.330 -0.552 0.00 0.00 +0.231 C ATOM 87 N LIG 1 -17.649 -1.246 -0.336 0.00 0.00 -0.302 N ATOM 88 H LIG 1 -17.404 -1.070 0.633 0.00 0.00 +0.150 HD ATOM 89 O LIG 1 -18.536 -2.932 -1.624 0.00 0.00 -0.274 OA BRANCH 86 90 ATOM 90 C LIG 1 -19.365 -2.701 0.659 0.00 0.00 +0.140 C BRANCH 90 91 ATOM 91 N LIG 1 -20.778 -2.808 0.221 0.00 0.00 -0.309 NA ATOM 92 H LIG 1 -20.791 -3.387 -0.626 0.00 0.00 +0.122 HD ATOM 93 C LIG 1 -21.343 -1.501 -0.103 0.00 0.00 +0.101 C ENDBRANCH 90 91 BRANCH 90 95 ATOM 94 C LIG 1 -17.533 -4.013 1.856 0.00 0.00 +0.006 C ATOM 95 C LIG 1 -18.928 -4.054 1.240 0.00 0.00 +0.025 C ENDBRANCH 90 95 ENDBRANCH 86 90 ENDBRANCH 75 87 BRANCH 76 96 ATOM 96 C LIG 1 -16.517 1.507 -0.372 0.00 0.00 +0.161 C BRANCH 96 97 ATOM 97 O LIG 1 -16.673 2.874 -0.737 0.00 0.00 -0.395 OA ATOM 98 H LIG 1 -16.425 3.403 0.040 0.00 0.00 +0.209 HD ENDBRANCH 96 97 ENDBRANCH 76 96 ENDBRANCH 71 82 ENDBRANCH 64 72 ENDBRANCH 60 64 ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 54 58 ENDBRANCH 53 56 ENDBRANCH 52 53 ENDBRANCH 1 52 TORSDOF 33