REMARK Name = BDB013809 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 7.722 2.169 0.556 0.00 0.00 +0.237 C ATOM 2 N LIG 1 6.556 2.172 -0.176 0.00 0.00 -0.286 N ATOM 3 C LIG 1 5.593 1.079 -0.376 0.00 0.00 +0.191 C ATOM 4 C LIG 1 4.359 1.800 -0.970 0.00 0.00 +0.150 C ATOM 5 O LIG 1 3.518 0.981 -1.777 0.00 0.00 -0.368 OA ATOM 6 C LIG 1 2.123 1.102 -1.487 0.00 0.00 +0.219 C ATOM 7 C LIG 1 1.505 2.374 -1.932 0.00 0.00 +0.108 A ATOM 8 N LIG 1 1.640 3.520 -1.191 0.00 0.00 -0.132 NA ATOM 9 N LIG 1 0.915 4.471 -1.761 0.00 0.00 -0.065 NA ATOM 10 N LIG 1 0.308 3.936 -2.833 0.00 0.00 -0.239 N ATOM 11 C LIG 1 -0.712 4.666 -3.579 0.00 0.00 +0.196 C ATOM 12 C LIG 1 -2.115 4.340 -3.031 0.00 0.00 +0.038 C ATOM 13 C LIG 1 -2.445 4.998 -1.681 0.00 0.00 +0.021 C ATOM 14 C LIG 1 -3.519 4.234 -0.908 0.00 0.00 +0.104 C ATOM 15 N LIG 1 -4.783 4.164 -1.610 0.00 0.00 -0.314 N ATOM 16 H LIG 1 -4.929 4.864 -2.332 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 -5.991 3.699 -1.184 0.00 0.00 +0.234 C ATOM 18 C LIG 1 -6.197 2.725 0.017 0.00 0.00 +0.163 C ATOM 19 N LIG 1 -5.038 2.125 0.685 0.00 0.00 -0.302 N ATOM 20 H LIG 1 -4.258 2.752 0.794 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -4.627 0.835 0.445 0.00 0.00 +0.237 C ATOM 22 C LIG 1 -5.664 -0.296 0.674 0.00 0.00 +0.191 C ATOM 23 N LIG 1 -6.112 -0.878 -0.598 0.00 0.00 -0.286 N ATOM 24 C LIG 1 -7.405 -0.651 -1.044 0.00 0.00 +0.237 C ATOM 25 O LIG 1 -8.189 0.064 -0.411 0.00 0.00 -0.274 OA ATOM 26 C LIG 1 -5.391 -2.120 -0.868 0.00 0.00 +0.111 C ATOM 27 C LIG 1 -4.395 -2.286 0.275 0.00 0.00 +0.053 C ATOM 28 C LIG 1 -5.043 -1.500 1.413 0.00 0.00 +0.150 C ATOM 29 O LIG 1 -4.136 -1.107 2.436 0.00 0.00 -0.368 OA ATOM 30 C LIG 1 -3.956 -2.083 3.468 0.00 0.00 +0.219 C ATOM 31 C LIG 1 -2.961 -3.133 3.136 0.00 0.00 +0.108 A ATOM 32 N LIG 1 -3.306 -4.457 3.167 0.00 0.00 -0.132 NA ATOM 33 N LIG 1 -2.233 -5.170 2.870 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 -1.206 -4.316 2.674 0.00 0.00 -0.239 N ATOM 35 C LIG 1 0.119 -4.883 2.482 0.00 0.00 +0.196 C ATOM 36 C LIG 1 1.181 -3.946 1.867 0.00 0.00 +0.038 C ATOM 37 C LIG 1 1.850 -2.952 2.834 0.00 0.00 +0.021 C ATOM 38 C LIG 1 2.869 -2.062 2.118 0.00 0.00 +0.104 C ATOM 39 N LIG 1 4.087 -2.784 1.795 0.00 0.00 -0.314 N ATOM 40 H LIG 1 4.574 -3.214 2.577 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 4.988 -2.491 0.801 0.00 0.00 +0.234 C ATOM 42 C LIG 1 4.496 -1.777 -0.474 0.00 0.00 +0.163 C ATOM 43 N LIG 1 5.597 -1.254 -1.291 0.00 0.00 -0.302 N ATOM 44 H LIG 1 6.173 -1.937 -1.777 0.00 0.00 +0.150 HD ATOM 45 O LIG 1 6.154 -2.844 0.960 0.00 0.00 -0.274 OA ATOM 46 C LIG 1 -1.625 -3.026 2.801 0.00 0.00 +0.136 A ATOM 47 O LIG 1 -3.469 0.650 0.064 0.00 0.00 -0.274 OA ATOM 48 O LIG 1 -6.976 4.099 -1.818 0.00 0.00 -0.274 OA ATOM 49 C LIG 1 0.690 2.636 -3.014 0.00 0.00 +0.136 A ATOM 50 C LIG 1 5.005 2.902 -1.809 0.00 0.00 +0.053 C ATOM 51 C LIG 1 6.157 -0.008 -1.312 0.00 0.00 +0.237 C ATOM 52 O LIG 1 7.092 0.212 -2.084 0.00 0.00 -0.274 OA ATOM 53 C LIG 1 6.177 3.345 -0.949 0.00 0.00 +0.111 C ATOM 54 O LIG 1 8.437 3.179 0.604 0.00 0.00 -0.274 OA ENDROOT BRANCH 11 55 ATOM 55 C LIG 1 -0.481 6.166 -3.726 0.00 0.00 +0.256 C ATOM 56 N LIG 1 0.783 6.695 -3.403 0.00 0.00 -0.188 N ATOM 57 H LIG 1 1.472 6.117 -2.911 0.00 0.00 +0.176 HD ATOM 58 O LIG 1 -1.360 6.890 -4.189 0.00 0.00 -0.272 OA BRANCH 56 59 ATOM 59 S LIG 1 1.082 8.311 -3.159 0.00 0.00 +0.042 S ATOM 60 O LIG 1 2.487 8.382 -2.810 0.00 0.00 -0.155 OA ATOM 61 O LIG 1 0.064 8.840 -2.279 0.00 0.00 -0.155 OA ATOM 62 C LIG 1 0.896 9.010 -4.788 0.00 0.00 +0.218 C ENDBRANCH 56 59 ENDBRANCH 11 55 BRANCH 35 63 ATOM 63 C LIG 1 0.647 -5.585 3.736 0.00 0.00 +0.256 C ATOM 64 N LIG 1 -0.150 -5.580 4.895 0.00 0.00 -0.188 N ATOM 65 H LIG 1 -1.152 -5.364 4.853 0.00 0.00 +0.176 HD ATOM 66 O LIG 1 1.723 -6.173 3.712 0.00 0.00 -0.272 OA BRANCH 64 67 ATOM 67 S LIG 1 0.405 -5.864 6.428 0.00 0.00 +0.042 S ATOM 68 O LIG 1 -0.746 -5.676 7.285 0.00 0.00 -0.155 OA ATOM 69 O LIG 1 1.606 -5.082 6.618 0.00 0.00 -0.155 OA ATOM 70 C LIG 1 0.797 -7.604 6.412 0.00 0.00 +0.218 C ENDBRANCH 64 67 ENDBRANCH 35 63 BRANCH 42 71 ATOM 71 C LIG 1 3.566 -2.691 -1.299 0.00 0.00 +0.067 C BRANCH 71 72 ATOM 72 C LIG 1 4.270 -3.758 -2.109 0.00 0.00 -0.045 A ATOM 73 C LIG 1 4.680 -4.964 -1.521 0.00 0.00 +0.012 A ATOM 74 C LIG 1 5.376 -5.935 -2.264 0.00 0.00 -0.018 A ATOM 75 C LIG 1 5.659 -5.692 -3.628 0.00 0.00 -0.018 A ATOM 76 C LIG 1 6.363 -6.656 -4.369 0.00 0.00 +0.008 A ATOM 77 C LIG 1 6.779 -7.847 -3.775 0.00 0.00 +0.001 A ATOM 78 C LIG 1 6.501 -8.087 -2.432 0.00 0.00 +0.001 A ATOM 79 C LIG 1 5.242 -4.488 -4.212 0.00 0.00 +0.009 A ATOM 80 C LIG 1 5.806 -7.138 -1.681 0.00 0.00 +0.008 A ATOM 81 C LIG 1 4.556 -3.532 -3.461 0.00 0.00 +0.004 A ENDBRANCH 71 72 ENDBRANCH 42 71 BRANCH 18 82 ATOM 82 C LIG 1 -7.169 3.348 1.033 0.00 0.00 +0.067 C BRANCH 82 83 ATOM 83 C LIG 1 -6.580 4.505 1.807 0.00 0.00 -0.045 A ATOM 84 C LIG 1 -5.868 4.277 2.993 0.00 0.00 +0.012 A ATOM 85 C LIG 1 -5.305 5.340 3.719 0.00 0.00 -0.018 A ATOM 86 C LIG 1 -5.462 6.662 3.244 0.00 0.00 -0.018 A ATOM 87 C LIG 1 -4.909 7.725 3.976 0.00 0.00 +0.008 A ATOM 88 C LIG 1 -4.207 7.487 5.158 0.00 0.00 +0.001 A ATOM 89 C LIG 1 -4.049 6.185 5.624 0.00 0.00 +0.001 A ATOM 90 C LIG 1 -6.173 6.885 2.055 0.00 0.00 +0.009 A ATOM 91 C LIG 1 -4.593 5.117 4.907 0.00 0.00 +0.008 A ATOM 92 C LIG 1 -6.725 5.817 1.341 0.00 0.00 +0.004 A ENDBRANCH 82 83 ENDBRANCH 18 82 BRANCH 24 93 ATOM 93 C LIG 1 -7.837 -1.275 -2.400 0.00 0.00 +0.164 C BRANCH 93 94 ATOM 94 C LIG 1 -7.652 -0.294 -3.603 0.00 0.00 -0.011 C ATOM 95 C LIG 1 -8.484 0.996 -3.454 0.00 0.00 +0.013 C ATOM 96 C LIG 1 -6.171 0.104 -3.752 0.00 0.00 +0.013 C ATOM 97 C LIG 1 -8.086 -1.002 -4.904 0.00 0.00 +0.013 C ENDBRANCH 93 94 BRANCH 93 98 ATOM 98 N LIG 1 -9.237 -1.681 -2.219 0.00 0.00 -0.302 N ATOM 99 H LIG 1 -9.889 -0.922 -2.057 0.00 0.00 +0.150 HD ATOM 100 C LIG 1 -9.524 -2.857 -1.548 0.00 0.00 +0.230 C ATOM 101 O LIG 1 -8.651 -3.664 -1.233 0.00 0.00 -0.274 OA BRANCH 100 102 ATOM 102 C LIG 1 -11.019 -3.044 -1.197 0.00 0.00 +0.137 C ATOM 103 C LIG 1 -11.366 -2.174 0.010 0.00 0.00 +0.034 C BRANCH 102 104 ATOM 104 N LIG 1 -11.297 -4.455 -0.856 0.00 0.00 -0.309 NA ATOM 105 H LIG 1 -10.505 -4.790 -0.298 0.00 0.00 +0.122 HD ATOM 106 C LIG 1 -11.393 -5.288 -2.050 0.00 0.00 +0.101 C ENDBRANCH 102 104 ENDBRANCH 100 102 ENDBRANCH 93 98 ENDBRANCH 24 93 BRANCH 1 107 ATOM 107 C LIG 1 8.145 0.892 1.329 0.00 0.00 +0.164 C BRANCH 107 109 ATOM 108 C LIG 1 10.157 -0.306 0.469 0.00 0.00 +0.230 C ATOM 109 N LIG 1 9.588 0.786 1.083 0.00 0.00 -0.302 N ATOM 110 H LIG 1 10.093 1.669 1.064 0.00 0.00 +0.150 HD ATOM 111 O LIG 1 9.524 -1.319 0.184 0.00 0.00 -0.274 OA BRANCH 108 112 ATOM 112 C LIG 1 11.668 -0.153 0.187 0.00 0.00 +0.137 C ATOM 113 C LIG 1 11.851 0.661 -1.090 0.00 0.00 +0.034 C BRANCH 112 115 ATOM 114 C LIG 1 12.408 -2.186 1.293 0.00 0.00 +0.101 C ATOM 115 N LIG 1 12.316 -1.474 0.021 0.00 0.00 -0.309 NA ATOM 116 H LIG 1 11.708 -2.022 -0.600 0.00 0.00 +0.122 HD ENDBRANCH 112 115 ENDBRANCH 108 112 ENDBRANCH 107 109 BRANCH 107 117 ATOM 117 C LIG 1 7.842 0.937 2.863 0.00 0.00 -0.011 C ATOM 118 C LIG 1 8.558 2.105 3.571 0.00 0.00 +0.013 C ATOM 119 C LIG 1 8.317 -0.384 3.511 0.00 0.00 +0.013 C ATOM 120 C LIG 1 6.332 1.063 3.129 0.00 0.00 +0.013 C ENDBRANCH 107 117 ENDBRANCH 1 107 TORSDOF 18