REMARK Name = BDB006009 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.172 1.101 2.421 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.131 -0.027 2.444 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 1.276 0.428 2.034 0.00 0.00 +0.002 C BRANCH 3 4 ATOM 4 C LIG 1 1.731 -0.113 0.671 0.00 0.00 +0.024 C BRANCH 4 5 ATOM 5 C LIG 1 2.067 -1.602 0.671 0.00 0.00 +0.185 C BRANCH 5 6 ATOM 6 S LIG 1 3.752 -1.977 1.173 0.00 0.00 +0.032 S ATOM 7 O LIG 1 4.029 -1.301 2.421 0.00 0.00 -0.158 OA ATOM 8 O LIG 1 3.957 -3.403 1.044 0.00 0.00 -0.158 OA BRANCH 6 9 ATOM 9 N LIG 1 4.689 -1.235 -0.053 0.00 0.00 -0.179 NA ATOM 10 C LIG 1 6.017 -0.725 0.392 0.00 0.00 +0.140 C ATOM 11 C LIG 1 7.015 -1.844 0.750 0.00 0.00 +0.175 C ATOM 12 C LIG 1 8.247 -1.679 -0.167 0.00 0.00 +0.238 C ATOM 13 O LIG 1 9.336 -1.300 0.275 0.00 0.00 -0.273 OA ATOM 14 N LIG 1 8.046 -1.871 -1.521 0.00 0.00 -0.285 N ATOM 15 C LIG 1 6.903 -2.597 -2.087 0.00 0.00 +0.078 C ATOM 16 C LIG 1 7.491 -3.268 -3.332 0.00 0.00 +0.025 C ATOM 17 C LIG 1 8.552 -2.293 -3.802 0.00 0.00 +0.034 C ATOM 18 C LIG 1 5.733 -1.642 -2.385 0.00 0.00 +0.039 C ATOM 19 C LIG 1 9.145 -1.738 -2.500 0.00 0.00 +0.162 C ATOM 20 C LIG 1 4.555 -1.815 -1.419 0.00 0.00 +0.111 C BRANCH 19 21 ATOM 21 C LIG 1 9.688 -0.308 -2.755 0.00 0.00 +0.234 C ATOM 22 N LIG 1 9.969 0.422 -1.624 0.00 0.00 -0.303 N ATOM 23 H LIG 1 10.049 -0.119 -0.766 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 9.952 0.102 -3.885 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 10.737 1.654 -1.678 0.00 0.00 +0.134 C BRANCH 25 26 ATOM 26 C LIG 1 12.223 1.323 -1.554 0.00 0.00 -0.023 A ATOM 27 C LIG 1 13.007 1.184 -2.713 0.00 0.00 +0.006 A ATOM 28 C LIG 1 14.360 0.858 -2.627 0.00 0.00 +0.000 A ATOM 29 C LIG 1 14.955 0.665 -1.384 0.00 0.00 +0.000 A ATOM 30 C LIG 1 14.193 0.789 -0.224 0.00 0.00 +0.000 A ATOM 31 C LIG 1 12.834 1.106 -0.307 0.00 0.00 +0.006 A ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 10.256 2.702 -0.672 0.00 0.00 -0.023 A ATOM 33 C LIG 1 9.479 2.384 0.455 0.00 0.00 +0.006 A ATOM 34 C LIG 1 9.079 3.378 1.351 0.00 0.00 +0.000 A ATOM 35 C LIG 1 9.447 4.705 1.139 0.00 0.00 +0.000 A ATOM 36 C LIG 1 10.223 5.040 0.035 0.00 0.00 +0.000 A ATOM 37 C LIG 1 10.625 4.048 -0.863 0.00 0.00 +0.006 A ENDBRANCH 25 32 ENDBRANCH 22 25 ENDBRANCH 19 21 BRANCH 11 38 ATOM 38 N LIG 1 7.459 -1.762 2.143 0.00 0.00 -0.302 N ATOM 39 H LIG 1 7.756 -0.853 2.465 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 8.057 -2.861 2.729 0.00 0.00 +0.230 C ATOM 41 O LIG 1 8.054 -3.965 2.183 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C LIG 1 8.666 -2.636 4.143 0.00 0.00 +0.137 C ATOM 43 C LIG 1 9.304 -1.264 4.354 0.00 0.00 +0.034 C BRANCH 42 44 ATOM 44 N LIG 1 9.605 -3.740 4.469 0.00 0.00 -0.309 NA ATOM 45 H LIG 1 9.130 -4.610 4.200 0.00 0.00 +0.122 HD ATOM 46 C LIG 1 10.861 -3.679 3.725 0.00 0.00 +0.101 C ENDBRANCH 42 44 ENDBRANCH 40 42 ENDBRANCH 11 38 ENDBRANCH 6 9 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 47 ATOM 47 C LIG 1 -1.498 1.661 1.029 0.00 0.00 +0.002 C BRANCH 47 48 ATOM 48 C LIG 1 -2.334 0.695 0.183 0.00 0.00 +0.024 C BRANCH 48 49 ATOM 49 C LIG 1 -2.585 1.194 -1.232 0.00 0.00 +0.185 C BRANCH 49 50 ATOM 50 S LIG 1 -3.929 2.361 -1.430 0.00 0.00 +0.032 S ATOM 51 O LIG 1 -3.954 3.280 -0.313 0.00 0.00 -0.158 OA ATOM 52 O LIG 1 -3.850 2.867 -2.787 0.00 0.00 -0.158 OA BRANCH 50 62 ATOM 53 C LIG 1 -7.158 0.300 0.129 0.00 0.00 +0.175 C ATOM 54 C LIG 1 -8.232 -0.121 -0.920 0.00 0.00 +0.238 C ATOM 55 O LIG 1 -8.777 -1.230 -0.800 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 -8.717 0.758 -1.864 0.00 0.00 -0.285 N ATOM 57 C LIG 1 -8.017 1.888 -2.472 0.00 0.00 +0.078 C ATOM 58 C LIG 1 -9.079 2.516 -3.382 0.00 0.00 +0.025 C ATOM 59 C LIG 1 -9.871 1.314 -3.877 0.00 0.00 +0.034 C ATOM 60 C LIG 1 -6.790 1.460 -3.302 0.00 0.00 +0.039 C ATOM 61 C LIG 1 -5.738 0.666 -2.534 0.00 0.00 +0.111 C ATOM 62 N LIG 1 -5.301 1.398 -1.347 0.00 0.00 -0.179 NA ATOM 63 C LIG 1 -9.908 0.388 -2.661 0.00 0.00 +0.162 C ATOM 64 C LIG 1 -6.086 1.374 -0.098 0.00 0.00 +0.140 C BRANCH 53 66 ATOM 65 C LIG 1 -5.625 -1.707 0.380 0.00 0.00 +0.230 C ATOM 66 N LIG 1 -6.677 -0.921 0.802 0.00 0.00 -0.302 N ATOM 67 H LIG 1 -7.429 -1.511 1.165 0.00 0.00 +0.150 HD ATOM 68 O LIG 1 -4.783 -1.356 -0.441 0.00 0.00 -0.274 OA BRANCH 65 69 ATOM 69 C LIG 1 -5.595 -3.075 1.111 0.00 0.00 +0.137 C ATOM 70 C LIG 1 -4.609 -4.015 0.426 0.00 0.00 +0.034 C BRANCH 69 72 ATOM 71 C LIG 1 -7.141 -4.718 2.060 0.00 0.00 +0.101 C ATOM 72 N LIG 1 -6.980 -3.595 1.154 0.00 0.00 -0.309 NA ATOM 73 H LIG 1 -7.272 -3.862 0.211 0.00 0.00 +0.122 HD ENDBRANCH 69 72 ENDBRANCH 65 69 ENDBRANCH 53 66 BRANCH 63 74 ATOM 74 C LIG 1 -11.241 0.591 -1.908 0.00 0.00 +0.234 C ATOM 75 N LIG 1 -11.166 1.409 -0.804 0.00 0.00 -0.303 N ATOM 76 H LIG 1 -10.255 1.478 -0.378 0.00 0.00 +0.150 HD ATOM 77 O LIG 1 -12.304 0.162 -2.353 0.00 0.00 -0.274 OA BRANCH 75 78 ATOM 78 C LIG 1 -12.316 1.649 0.048 0.00 0.00 +0.134 C BRANCH 78 79 ATOM 79 C LIG 1 -12.398 0.527 1.083 0.00 0.00 -0.023 A ATOM 80 C LIG 1 -13.353 -0.490 0.933 0.00 0.00 +0.006 A ATOM 81 C LIG 1 -13.444 -1.524 1.866 0.00 0.00 +0.000 A ATOM 82 C LIG 1 -12.577 -1.561 2.955 0.00 0.00 +0.000 A ATOM 83 C LIG 1 -11.608 -0.571 3.106 0.00 0.00 +0.000 A ATOM 84 C LIG 1 -11.516 0.467 2.176 0.00 0.00 +0.006 A ENDBRANCH 78 79 BRANCH 78 85 ATOM 85 C LIG 1 -12.303 3.051 0.666 0.00 0.00 -0.023 A ATOM 86 C LIG 1 -11.382 4.043 0.284 0.00 0.00 +0.006 A ATOM 87 C LIG 1 -11.417 5.319 0.855 0.00 0.00 +0.000 A ATOM 88 C LIG 1 -12.380 5.628 1.812 0.00 0.00 +0.000 A ATOM 89 C LIG 1 -13.311 4.668 2.195 0.00 0.00 +0.000 A ATOM 90 C LIG 1 -13.281 3.396 1.620 0.00 0.00 +0.006 A ENDBRANCH 78 85 ENDBRANCH 75 78 ENDBRANCH 63 74 ENDBRANCH 50 62 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 25