REMARK Name = BDB015291 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.176 0.843 4.478 0.00 0.00 +0.166 A ATOM 2 S LIG 1 -1.306 1.342 5.152 0.00 0.00 -0.052 S ATOM 3 C LIG 1 -2.012 1.342 3.583 0.00 0.00 +0.041 A ATOM 4 C LIG 1 -1.040 0.976 2.649 0.00 0.00 +0.081 A ATOM 5 C LIG 1 -1.403 0.904 1.289 0.00 0.00 +0.042 A ATOM 6 C LIG 1 -2.727 1.173 0.906 0.00 0.00 +0.039 A ATOM 7 C LIG 1 -3.676 1.554 1.857 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -3.334 1.636 3.209 0.00 0.00 +0.018 A ATOM 9 N LIG 1 0.214 0.703 3.180 0.00 0.00 -0.225 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 2.459 0.306 5.230 0.00 0.00 +0.250 C ATOM 11 N LIG 1 1.150 0.659 5.412 0.00 0.00 -0.261 N ATOM 12 H LIG 1 0.931 0.967 6.350 0.00 0.00 +0.157 HD ATOM 13 O LIG 1 3.240 0.474 6.173 0.00 0.00 -0.270 OA BRANCH 10 21 ATOM 14 C LIG 1 6.898 -0.072 -0.142 0.00 0.00 +0.237 C ATOM 15 N LIG 1 6.865 -0.869 1.009 0.00 0.00 -0.284 N ATOM 16 C LIG 1 6.462 -2.281 0.859 0.00 0.00 +0.167 C ATOM 17 C LIG 1 4.943 -2.387 0.720 0.00 0.00 +0.067 C ATOM 18 C LIG 1 4.270 -1.635 1.857 0.00 0.00 -0.040 A ATOM 19 C LIG 1 4.968 -0.638 2.575 0.00 0.00 -0.026 A ATOM 20 C LIG 1 4.325 0.004 3.644 0.00 0.00 +0.018 A ATOM 21 C LIG 1 3.001 -0.311 3.994 0.00 0.00 +0.037 A ATOM 22 C LIG 1 2.329 -1.309 3.285 0.00 0.00 +0.013 A ATOM 23 C LIG 1 2.950 -1.952 2.208 0.00 0.00 +0.005 A ATOM 24 C LIG 1 6.433 -0.329 2.299 0.00 0.00 +0.144 C ATOM 25 O LIG 1 6.700 -0.572 -1.255 0.00 0.00 -0.274 OA BRANCH 16 26 ATOM 26 C LIG 1 7.236 -3.136 -0.162 0.00 0.00 +0.234 C ATOM 27 N LIG 1 8.567 -2.788 -0.283 0.00 0.00 -0.307 N ATOM 28 H LIG 1 8.879 -1.956 0.200 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 6.757 -4.137 -0.693 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 9.481 -3.497 -1.160 0.00 0.00 +0.103 C ATOM 31 C LIG 1 10.415 -2.510 -1.843 0.00 0.00 -0.024 A ATOM 32 C LIG 1 11.787 -2.458 -1.538 0.00 0.00 -0.042 A ATOM 33 C LIG 1 12.617 -1.577 -2.250 0.00 0.00 +0.004 A ATOM 34 C LIG 1 12.088 -0.730 -3.225 0.00 0.00 +0.000 A ATOM 35 C LIG 1 10.726 -0.753 -3.501 0.00 0.00 +0.000 A ATOM 36 C LIG 1 12.406 -3.369 -0.504 0.00 0.00 +0.035 C ATOM 37 C LIG 1 11.380 -4.012 0.430 0.00 0.00 +0.007 C ATOM 38 C LIG 1 9.893 -1.634 -2.814 0.00 0.00 +0.006 A ATOM 39 C LIG 1 10.225 -4.595 -0.380 0.00 0.00 +0.027 C ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 14 40 ATOM 40 C LIG 1 7.434 1.389 -0.024 0.00 0.00 +0.164 C BRANCH 40 41 ATOM 41 C LIG 1 6.733 2.409 -0.985 0.00 0.00 -0.011 C ATOM 42 C LIG 1 7.060 2.201 -2.476 0.00 0.00 +0.013 C ATOM 43 C LIG 1 5.203 2.346 -0.795 0.00 0.00 +0.013 C ATOM 44 C LIG 1 7.191 3.835 -0.597 0.00 0.00 +0.013 C ENDBRANCH 40 41 BRANCH 40 46 ATOM 45 C LIG 1 9.752 1.015 0.785 0.00 0.00 +0.230 C ATOM 46 N LIG 1 8.884 1.332 -0.250 0.00 0.00 -0.302 N ATOM 47 H LIG 1 9.189 1.058 -1.178 0.00 0.00 +0.150 HD ATOM 48 O LIG 1 9.372 0.756 1.922 0.00 0.00 -0.274 OA BRANCH 45 49 ATOM 49 C LIG 1 11.233 1.020 0.339 0.00 0.00 +0.137 C ATOM 50 C LIG 1 12.121 0.468 1.447 0.00 0.00 +0.034 C BRANCH 49 52 ATOM 51 C LIG 1 12.820 2.471 -0.815 0.00 0.00 +0.101 C ATOM 52 N LIG 1 11.595 2.407 -0.032 0.00 0.00 -0.309 NA ATOM 53 H LIG 1 10.830 2.808 -0.577 0.00 0.00 +0.122 HD ENDBRANCH 49 52 ENDBRANCH 45 49 ENDBRANCH 40 46 ENDBRANCH 14 40 ENDBRANCH 10 21 ENDBRANCH 1 11 BRANCH 6 54 ATOM 54 C LIG 1 -3.076 1.070 -0.536 0.00 0.00 +0.244 C ATOM 55 N LIG 1 -4.334 0.589 -0.831 0.00 0.00 -0.307 N ATOM 56 H LIG 1 -4.997 0.478 -0.067 0.00 0.00 +0.149 HD ATOM 57 O LIG 1 -2.259 1.385 -1.389 0.00 0.00 -0.270 OA BRANCH 55 58 ATOM 58 C LIG 1 -4.875 0.665 -2.185 0.00 0.00 +0.093 C ATOM 59 C LIG 1 -5.747 1.914 -2.369 0.00 0.00 +0.131 C ATOM 60 N LIG 1 -7.116 1.477 -2.106 0.00 0.00 -0.287 N ATOM 61 C LIG 1 -8.133 2.397 -2.010 0.00 0.00 +0.237 C ATOM 62 O LIG 1 -7.892 3.611 -2.010 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 -7.186 0.027 -1.908 0.00 0.00 +0.164 C ATOM 64 C LIG 1 -5.853 -0.482 -2.470 0.00 0.00 +0.055 C BRANCH 63 65 ATOM 65 C LIG 1 -7.274 -0.354 -0.413 0.00 0.00 +0.234 C ATOM 66 N LIG 1 -7.723 -1.633 -0.183 0.00 0.00 -0.307 N ATOM 67 H LIG 1 -8.181 -2.151 -0.920 0.00 0.00 +0.149 HD ATOM 68 O LIG 1 -6.864 0.382 0.485 0.00 0.00 -0.274 OA BRANCH 66 69 ATOM 69 C LIG 1 -7.838 -2.184 1.161 0.00 0.00 +0.103 C ATOM 70 C LIG 1 -7.797 -3.698 1.067 0.00 0.00 -0.024 A ATOM 71 C LIG 1 -8.956 -4.484 1.220 0.00 0.00 -0.042 A ATOM 72 C LIG 1 -8.869 -5.881 1.085 0.00 0.00 +0.004 A ATOM 73 C LIG 1 -7.650 -6.489 0.788 0.00 0.00 +0.000 A ATOM 74 C LIG 1 -6.503 -5.713 0.629 0.00 0.00 +0.000 A ATOM 75 C LIG 1 -10.283 -3.869 1.596 0.00 0.00 +0.035 C ATOM 76 C LIG 1 -10.346 -2.368 1.321 0.00 0.00 +0.007 C ATOM 77 C LIG 1 -6.575 -4.326 0.764 0.00 0.00 +0.006 A ATOM 78 C LIG 1 -9.102 -1.678 1.870 0.00 0.00 +0.027 C ENDBRANCH 66 69 ENDBRANCH 63 65 BRANCH 61 79 ATOM 79 C LIG 1 -9.595 1.895 -1.899 0.00 0.00 +0.164 C BRANCH 79 80 ATOM 80 C LIG 1 -10.395 2.010 -3.233 0.00 0.00 -0.011 C ATOM 81 C LIG 1 -10.501 3.463 -3.736 0.00 0.00 +0.013 C ATOM 82 C LIG 1 -9.736 1.159 -4.336 0.00 0.00 +0.013 C ATOM 83 C LIG 1 -11.826 1.472 -3.020 0.00 0.00 +0.013 C ENDBRANCH 79 80 BRANCH 79 84 ATOM 84 N LIG 1 -10.182 2.708 -0.834 0.00 0.00 -0.302 N ATOM 85 H LIG 1 -9.844 3.664 -0.789 0.00 0.00 +0.150 HD ATOM 86 C LIG 1 -10.726 2.140 0.294 0.00 0.00 +0.230 C ATOM 87 O LIG 1 -10.908 0.926 0.391 0.00 0.00 -0.274 OA BRANCH 86 88 ATOM 88 C LIG 1 -11.024 3.102 1.465 0.00 0.00 +0.137 C ATOM 89 C LIG 1 -11.486 4.498 1.051 0.00 0.00 +0.034 C BRANCH 88 90 ATOM 90 N LIG 1 -9.915 3.099 2.445 0.00 0.00 -0.309 NA ATOM 91 H LIG 1 -9.759 2.130 2.731 0.00 0.00 +0.122 HD ATOM 92 C LIG 1 -8.657 3.640 1.952 0.00 0.00 +0.101 C ENDBRANCH 88 90 ENDBRANCH 86 88 ENDBRANCH 79 84 ENDBRANCH 61 79 ENDBRANCH 55 58 ENDBRANCH 6 54 TORSDOF 18