REMARK Name = BDB042366 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.359 -0.756 0.699 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -1.025 -0.948 0.853 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -1.936 0.048 0.495 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -1.488 1.274 -0.015 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -0.110 1.464 -0.191 0.00 0.00 +0.005 A ATOM 6 C LIG 1 0.802 0.465 0.169 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.465 2.381 -0.305 0.00 0.00 +0.139 C BRANCH 7 8 ATOM 8 N LIG 1 -3.260 2.143 -1.487 0.00 0.00 -0.309 N ATOM 9 H LIG 1 -2.817 2.268 -2.390 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -4.560 1.670 -1.409 0.00 0.00 +0.243 C ATOM 11 O LIG 1 -5.071 1.334 -0.341 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 -5.303 1.608 -2.770 0.00 0.00 +0.217 C ATOM 13 O LIG 1 -5.405 0.300 -3.338 0.00 0.00 -0.365 OA ATOM 14 C LIG 1 -6.380 -0.499 -2.652 0.00 0.00 +0.176 C ATOM 15 C LIG 1 -7.769 0.165 -2.651 0.00 0.00 +0.112 C ATOM 16 N LIG 1 -7.705 1.490 -2.015 0.00 0.00 -0.296 NA ATOM 17 C LIG 1 -6.683 2.310 -2.683 0.00 0.00 +0.125 C BRANCH 16 18 ATOM 18 C LIG 1 -9.002 2.167 -1.914 0.00 0.00 +0.104 C BRANCH 18 19 ATOM 19 C LIG 1 -9.866 1.651 -0.718 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -11.167 2.348 -0.515 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 -11.009 3.478 0.409 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -10.566 2.994 1.825 0.00 0.00 +0.065 C ATOM 23 C LIG 1 -11.782 2.754 2.723 0.00 0.00 +0.025 C ATOM 24 N LIG 1 -9.782 1.744 1.818 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 -9.164 1.718 2.627 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -8.990 1.644 0.586 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 -11.921 2.653 -1.733 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 -13.350 3.126 -1.425 0.00 0.00 +0.234 C ATOM 29 N LIG 1 -14.294 2.285 -0.855 0.00 0.00 -0.268 N ATOM 30 C LIG 1 -14.299 0.960 -0.482 0.00 0.00 +0.057 A ATOM 31 C LIG 1 -15.447 0.634 0.127 0.00 0.00 +0.048 A ATOM 32 N LIG 1 -15.688 -0.623 0.603 0.00 0.00 -0.324 N ATOM 33 H LIG 1 -16.553 -0.846 1.080 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 -14.774 -1.647 0.506 0.00 0.00 +0.253 A ATOM 35 C LIG 1 -13.490 -1.312 -0.194 0.00 0.00 +0.023 A ATOM 36 O LIG 1 -15.009 -2.762 0.961 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 -16.404 1.782 0.245 0.00 0.00 +0.023 C ATOM 38 C LIG 1 -17.738 1.505 -0.460 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -16.643 2.170 1.710 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -13.298 -0.055 -0.648 0.00 0.00 +0.034 A ATOM 41 C LIG 1 -15.600 2.879 -0.493 0.00 0.00 +0.126 C ATOM 42 O LIG 1 -13.644 4.303 -1.677 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 -12.462 -2.402 -0.310 0.00 0.00 +0.078 C BRANCH 43 44 ATOM 44 C LIG 1 -12.758 -3.444 -1.365 0.00 0.00 -0.008 A ATOM 45 C LIG 1 -12.537 -4.798 -1.080 0.00 0.00 +0.130 A ATOM 46 F LIG 1 -12.065 -5.160 0.120 0.00 0.00 -0.205 F ATOM 47 C LIG 1 -12.777 -5.788 -2.025 0.00 0.00 +0.077 A ATOM 48 C LIG 1 -13.235 -5.420 -3.281 0.00 0.00 +0.126 A ATOM 49 F LIG 1 -13.469 -6.364 -4.202 0.00 0.00 -0.205 F ATOM 50 C LIG 1 -13.442 -4.085 -3.607 0.00 0.00 +0.039 A ATOM 51 C LIG 1 -13.200 -3.094 -2.653 0.00 0.00 +0.009 A 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 52 ATOM 52 C LIG 1 1.300 -1.829 1.202 0.00 0.00 +0.139 C BRANCH 52 54 ATOM 53 C LIG 1 3.765 -1.653 1.437 0.00 0.00 +0.243 C ATOM 54 N LIG 1 2.633 -1.749 0.654 0.00 0.00 -0.309 N ATOM 55 H LIG 1 2.763 -1.700 -0.353 0.00 0.00 +0.149 HD ATOM 56 O LIG 1 3.747 -1.664 2.666 0.00 0.00 -0.273 OA BRANCH 53 59 ATOM 57 N LIG 1 7.462 -0.742 0.668 0.00 0.00 -0.296 NA ATOM 58 C LIG 1 6.161 -0.835 1.384 0.00 0.00 +0.125 C ATOM 59 C LIG 1 5.069 -1.621 0.620 0.00 0.00 +0.217 C ATOM 60 O LIG 1 4.812 -1.106 -0.704 0.00 0.00 -0.365 OA ATOM 61 C LIG 1 5.936 -0.423 -1.272 0.00 0.00 +0.176 C ATOM 62 C LIG 1 7.279 -0.981 -0.777 0.00 0.00 +0.112 C BRANCH 57 63 ATOM 63 C LIG 1 8.489 -1.655 1.221 0.00 0.00 +0.104 C BRANCH 63 69 ATOM 64 C LIG 1 12.021 -0.605 5.715 0.00 0.00 +0.025 C ATOM 65 C LIG 1 11.387 -0.912 4.358 0.00 0.00 +0.065 C ATOM 66 N LIG 1 10.533 -2.106 4.493 0.00 0.00 -0.311 NA ATOM 67 H LIG 1 9.779 -1.886 5.146 0.00 0.00 +0.122 HD ATOM 68 C LIG 1 9.925 -2.394 3.180 0.00 0.00 +0.101 C ATOM 69 C LIG 1 9.112 -1.203 2.583 0.00 0.00 +0.085 C ATOM 70 N LIG 1 9.807 0.108 2.618 0.00 0.00 -0.287 NA ATOM 71 C LIG 1 10.588 0.316 3.846 0.00 0.00 +0.103 C BRANCH 70 72 ATOM 72 C LIG 1 10.443 0.623 1.397 0.00 0.00 +0.181 C BRANCH 72 73 ATOM 73 C LIG 1 11.764 -0.065 0.990 0.00 0.00 +0.234 C ATOM 74 N LIG 1 12.783 0.772 0.534 0.00 0.00 -0.268 N ATOM 75 C LIG 1 14.059 0.393 0.175 0.00 0.00 +0.057 A ATOM 76 C LIG 1 14.750 1.413 -0.345 0.00 0.00 +0.048 A ATOM 77 N LIG 1 16.037 1.267 -0.775 0.00 0.00 -0.324 N ATOM 78 H LIG 1 16.550 2.045 -1.168 0.00 0.00 +0.169 HD ATOM 79 C LIG 1 16.716 0.071 -0.704 0.00 0.00 +0.253 A ATOM 80 C LIG 1 15.957 -1.087 -0.116 0.00 0.00 +0.023 A ATOM 81 O LIG 1 17.872 -0.028 -1.098 0.00 0.00 -0.268 OA ATOM 82 C LIG 1 13.959 2.685 -0.408 0.00 0.00 +0.023 C ATOM 83 C LIG 1 13.698 3.106 -1.855 0.00 0.00 +0.019 C ATOM 84 C LIG 1 14.623 3.826 0.369 0.00 0.00 +0.019 C ATOM 85 C LIG 1 14.687 -0.897 0.305 0.00 0.00 +0.034 A ATOM 86 C LIG 1 12.647 2.225 0.281 0.00 0.00 +0.126 C ATOM 87 O LIG 1 11.873 -1.292 1.017 0.00 0.00 -0.274 OA BRANCH 80 88 ATOM 88 C LIG 1 16.700 -2.384 0.035 0.00 0.00 +0.078 C BRANCH 88 89 ATOM 89 C LIG 1 16.623 -3.271 -1.185 0.00 0.00 -0.008 A ATOM 90 C LIG 1 15.640 -4.265 -1.276 0.00 0.00 +0.130 A ATOM 91 F LIG 1 14.771 -4.442 -0.271 0.00 0.00 -0.205 F ATOM 92 C LIG 1 15.553 -5.100 -2.384 0.00 0.00 +0.077 A ATOM 93 C LIG 1 16.456 -4.927 -3.425 0.00 0.00 +0.126 A ATOM 94 F LIG 1 16.385 -5.726 -4.497 0.00 0.00 -0.205 F ATOM 95 C LIG 1 17.439 -3.948 -3.367 0.00 0.00 +0.039 A ATOM 96 C LIG 1 17.524 -3.119 -2.247 0.00 0.00 +0.009 A ENDBRANCH 88 89 ENDBRANCH 80 88 ENDBRANCH 72 73 ENDBRANCH 70 72 ENDBRANCH 63 69 ENDBRANCH 57 63 ENDBRANCH 53 59 ENDBRANCH 52 54 ENDBRANCH 1 52 TORSDOF 18