REMARK Name = BDB015328 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.142 0.285 -0.730 0.00 0.00 +0.248 C ATOM 2 N LIG 1 0.778 1.089 -1.660 0.00 0.00 -0.281 N ATOM 3 H LIG 1 0.204 1.518 -2.372 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 0.673 -0.431 0.110 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.167 1.301 -1.798 0.00 0.00 +0.034 A ATOM 6 C LIG 1 3.128 0.776 -0.934 0.00 0.00 +0.028 A ATOM 7 C LIG 1 4.500 1.021 -1.135 0.00 0.00 -0.025 A ATOM 8 C LIG 1 5.494 0.423 -0.164 0.00 0.00 +0.144 C ATOM 9 N LIG 1 6.888 0.573 -0.582 0.00 0.00 -0.284 N ATOM 10 C LIG 1 7.227 1.875 -1.192 0.00 0.00 +0.167 C ATOM 11 C LIG 1 6.371 2.097 -2.449 0.00 0.00 +0.067 C ATOM 12 C LIG 1 7.816 -0.181 0.131 0.00 0.00 +0.238 C ATOM 13 O LIG 1 7.499 -0.770 1.171 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 4.906 1.832 -2.206 0.00 0.00 -0.040 A ATOM 15 C LIG 1 3.945 2.355 -3.078 0.00 0.00 +0.006 A ATOM 16 C LIG 1 2.588 2.093 -2.872 0.00 0.00 +0.023 A BRANCH 10 17 ATOM 17 C LIG 1 7.084 3.088 -0.222 0.00 0.00 +0.234 C ATOM 18 N LIG 1 7.647 4.256 -0.700 0.00 0.00 -0.307 N ATOM 19 H LIG 1 8.380 4.188 -1.393 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 6.484 3.038 0.849 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 7.575 5.511 0.040 0.00 0.00 +0.103 C ATOM 22 C LIG 1 8.978 6.013 0.315 0.00 0.00 -0.024 A ATOM 23 C LIG 1 9.545 7.077 -0.410 0.00 0.00 -0.042 A ATOM 24 C LIG 1 10.856 7.485 -0.119 0.00 0.00 +0.004 A ATOM 25 C LIG 1 11.605 6.834 0.861 0.00 0.00 +0.000 A ATOM 26 C LIG 1 11.050 5.773 1.570 0.00 0.00 +0.000 A ATOM 27 C LIG 1 8.755 7.838 -1.446 0.00 0.00 +0.035 C ATOM 28 C LIG 1 7.509 7.097 -1.926 0.00 0.00 +0.007 C ATOM 29 C LIG 1 9.745 5.366 1.298 0.00 0.00 +0.006 A ATOM 30 C LIG 1 6.732 6.529 -0.741 0.00 0.00 +0.027 C ENDBRANCH 18 21 ENDBRANCH 10 17 BRANCH 12 31 ATOM 31 C LIG 1 9.241 -0.367 -0.465 0.00 0.00 +0.175 C BRANCH 31 32 ATOM 32 N LIG 1 10.209 -0.281 0.631 0.00 0.00 -0.302 N ATOM 33 H LIG 1 10.307 -1.075 1.257 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 10.564 0.968 1.097 0.00 0.00 +0.230 C ATOM 35 O LIG 1 10.236 1.992 0.487 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 11.360 1.067 2.424 0.00 0.00 +0.137 C ATOM 37 C LIG 1 11.729 -0.235 3.121 0.00 0.00 +0.034 C BRANCH 36 38 ATOM 38 N LIG 1 10.679 2.018 3.339 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 10.524 2.873 2.800 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 9.377 1.548 3.805 0.00 0.00 +0.101 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 41 ATOM 41 C LIG 1 9.369 -1.628 -1.390 0.00 0.00 +0.038 C ATOM 42 C LIG 1 10.846 -1.892 -1.752 0.00 0.00 +0.025 C ATOM 43 C LIG 1 8.652 -1.306 -2.732 0.00 0.00 +0.025 C BRANCH 41 44 ATOM 44 S LIG 1 8.562 -3.239 -0.889 0.00 0.00 -0.143 S BRANCH 44 45 ATOM 45 C LIG 1 9.084 -3.545 0.823 0.00 0.00 +0.165 C BRANCH 45 46 ATOM 46 C LIG 1 10.572 -3.777 0.972 0.00 0.00 +0.226 C ATOM 47 N LIG 1 11.129 -4.959 0.520 0.00 0.00 -0.296 N ATOM 48 C LIG 1 10.394 -6.067 -0.103 0.00 0.00 +0.136 C ATOM 49 C LIG 1 11.174 -7.382 0.011 0.00 0.00 +0.179 C ATOM 50 O LIG 1 12.480 -7.327 -0.578 0.00 0.00 -0.377 OA ATOM 51 C LIG 1 13.086 -6.028 -0.539 0.00 0.00 +0.179 C ATOM 52 C LIG 1 12.580 -5.143 0.603 0.00 0.00 +0.136 C ATOM 53 O LIG 1 11.258 -2.896 1.501 0.00 0.00 -0.275 OA ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 31 41 ENDBRANCH 12 31 ENDBRANCH 2 5 BRANCH 1 57 ATOM 54 C LIG 1 -4.153 0.132 -0.958 0.00 0.00 +0.037 A ATOM 55 C LIG 1 -3.482 1.320 -1.284 0.00 0.00 +0.014 A ATOM 56 C LIG 1 -2.087 1.392 -1.213 0.00 0.00 +0.014 A ATOM 57 C LIG 1 -1.349 0.270 -0.817 0.00 0.00 +0.037 A ATOM 58 C LIG 1 -2.021 -0.906 -0.456 0.00 0.00 +0.014 A ATOM 59 C LIG 1 -3.416 -0.977 -0.524 0.00 0.00 +0.014 A BRANCH 54 62 ATOM 60 N LIG 1 -6.239 -1.131 -1.191 0.00 0.00 -0.307 N ATOM 61 H LIG 1 -5.649 -1.897 -1.491 0.00 0.00 +0.149 HD ATOM 62 C LIG 1 -5.641 0.109 -1.062 0.00 0.00 +0.244 C ATOM 63 O LIG 1 -6.278 1.157 -1.065 0.00 0.00 -0.270 OA BRANCH 60 68 ATOM 64 C LIG 1 -11.121 -0.662 -0.711 0.00 0.00 +0.237 C ATOM 65 N LIG 1 -9.875 -1.259 -0.707 0.00 0.00 -0.287 N ATOM 66 C LIG 1 -9.668 -2.517 -1.456 0.00 0.00 +0.164 C ATOM 67 C LIG 1 -8.145 -2.664 -1.546 0.00 0.00 +0.055 C ATOM 68 C LIG 1 -7.649 -1.226 -1.520 0.00 0.00 +0.093 C ATOM 69 C LIG 1 -8.601 -0.574 -0.507 0.00 0.00 +0.131 C ATOM 70 O LIG 1 -12.085 -1.258 -1.202 0.00 0.00 -0.274 OA BRANCH 66 71 ATOM 71 C LIG 1 -10.244 -3.806 -0.834 0.00 0.00 +0.234 C ATOM 72 N LIG 1 -10.832 -3.647 0.397 0.00 0.00 -0.307 N ATOM 73 H LIG 1 -11.119 -2.707 0.627 0.00 0.00 +0.149 HD ATOM 74 O LIG 1 -10.121 -4.898 -1.384 0.00 0.00 -0.274 OA BRANCH 72 75 ATOM 75 C LIG 1 -11.569 -4.712 1.058 0.00 0.00 +0.103 C ATOM 76 C LIG 1 -11.675 -4.411 2.547 0.00 0.00 -0.024 A ATOM 77 C LIG 1 -12.894 -4.532 3.242 0.00 0.00 -0.042 A ATOM 78 C LIG 1 -12.945 -4.225 4.611 0.00 0.00 +0.004 A ATOM 79 C LIG 1 -11.795 -3.842 5.299 0.00 0.00 +0.000 A ATOM 80 C LIG 1 -10.580 -3.761 4.628 0.00 0.00 +0.000 A ATOM 81 C LIG 1 -14.164 -4.947 2.542 0.00 0.00 +0.035 C ATOM 82 C LIG 1 -13.893 -5.691 1.239 0.00 0.00 +0.007 C ATOM 83 C LIG 1 -10.520 -4.048 3.265 0.00 0.00 +0.006 A ATOM 84 C LIG 1 -12.936 -4.884 0.373 0.00 0.00 +0.027 C ENDBRANCH 72 75 ENDBRANCH 66 71 BRANCH 64 85 ATOM 85 C LIG 1 -11.323 0.715 -0.010 0.00 0.00 +0.164 C BRANCH 85 87 ATOM 86 C LIG 1 -12.033 2.190 -1.947 0.00 0.00 +0.230 C ATOM 87 N LIG 1 -12.307 1.426 -0.843 0.00 0.00 -0.302 N ATOM 88 H LIG 1 -13.179 0.923 -0.987 0.00 0.00 +0.150 HD ATOM 89 O LIG 1 -12.893 2.267 -2.829 0.00 0.00 -0.274 OA BRANCH 86 90 ATOM 90 C LIG 1 -10.674 2.924 -2.064 0.00 0.00 +0.137 C ATOM 91 C LIG 1 -10.570 4.042 -1.036 0.00 0.00 +0.034 C BRANCH 90 93 ATOM 92 C LIG 1 -9.309 3.161 -4.064 0.00 0.00 +0.101 C ATOM 93 N LIG 1 -10.558 3.524 -3.413 0.00 0.00 -0.309 NA ATOM 94 H LIG 1 -11.350 3.185 -3.974 0.00 0.00 +0.122 HD ENDBRANCH 90 93 ENDBRANCH 86 90 ENDBRANCH 85 87 BRANCH 85 95 ATOM 95 C LIG 1 -11.801 0.575 1.474 0.00 0.00 -0.011 C ATOM 96 C LIG 1 -13.077 -0.278 1.616 0.00 0.00 +0.013 C ATOM 97 C LIG 1 -12.095 1.973 2.061 0.00 0.00 +0.013 C ATOM 98 C LIG 1 -10.692 -0.058 2.337 0.00 0.00 +0.013 C ENDBRANCH 85 95 ENDBRANCH 64 85 ENDBRANCH 60 68 ENDBRANCH 54 62 ENDBRANCH 1 57 TORSDOF 21