REMARK Name = BDB015324 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.908 2.258 0.277 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -1.955 1.226 -0.668 0.00 0.00 +0.014 A ATOM 3 C LIG 1 -0.799 0.875 -1.369 0.00 0.00 +0.014 A ATOM 4 C LIG 1 0.403 1.557 -1.140 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.451 2.589 -0.196 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -0.702 2.936 0.511 0.00 0.00 +0.014 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -4.330 2.397 0.587 0.00 0.00 -0.307 N ATOM 8 H LIG 1 -4.436 2.164 -0.389 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -3.077 2.592 1.133 0.00 0.00 +0.244 C ATOM 10 O LIG 1 -2.896 3.011 2.271 0.00 0.00 -0.270 OA BRANCH 7 15 ATOM 11 C LIG 1 -7.257 0.963 -1.160 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -7.144 1.266 0.197 0.00 0.00 -0.287 N ATOM 13 C LIG 1 -6.456 0.324 1.099 0.00 0.00 +0.164 C ATOM 14 C LIG 1 -5.798 1.216 2.163 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -5.529 2.515 1.412 0.00 0.00 +0.093 C ATOM 16 C LIG 1 -6.800 2.637 0.576 0.00 0.00 +0.131 C ATOM 17 O LIG 1 -6.862 1.736 -2.034 0.00 0.00 -0.274 OA BRANCH 13 18 ATOM 18 C LIG 1 -7.251 -0.765 1.832 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -8.595 -0.542 2.005 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -9.075 0.123 1.393 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -6.665 -1.721 2.339 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -9.415 -1.464 2.782 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -10.713 -0.790 3.189 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -11.963 -1.221 2.703 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -13.130 -0.549 3.100 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -13.063 0.552 3.952 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -11.832 0.987 4.431 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -12.083 -2.428 1.806 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -10.785 -2.745 1.072 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -10.665 0.319 4.055 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -9.628 -2.806 2.059 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 13 18 BRANCH 11 32 ATOM 32 C LIG 1 -8.104 -0.287 -1.512 0.00 0.00 +0.164 C BRANCH 32 34 ATOM 33 C LIG 1 -10.306 0.798 -1.173 0.00 0.00 +0.230 C ATOM 34 N LIG 1 -9.361 0.272 -2.034 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -9.303 0.720 -2.937 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -10.201 0.713 0.050 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 -11.479 1.508 -1.888 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -11.037 2.916 -2.288 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 39 C LIG 1 -13.290 0.325 -0.772 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -12.664 1.620 -1.013 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 -12.351 1.994 -0.112 0.00 0.00 +0.122 HD ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 32 34 BRANCH 32 42 ATOM 42 C LIG 1 -7.437 -1.280 -2.516 0.00 0.00 -0.011 C ATOM 43 C LIG 1 -7.206 -0.691 -3.923 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -8.346 -2.519 -2.669 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -6.082 -1.761 -1.957 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 11 32 ENDBRANCH 7 15 ENDBRANCH 1 9 BRANCH 4 46 ATOM 46 C LIG 1 1.637 1.089 -1.828 0.00 0.00 +0.248 C ATOM 47 N LIG 1 2.530 2.083 -2.177 0.00 0.00 -0.281 N ATOM 48 H LIG 1 2.190 3.034 -2.162 0.00 0.00 +0.155 HD ATOM 49 O LIG 1 1.756 -0.108 -2.044 0.00 0.00 -0.270 OA BRANCH 47 50 ATOM 50 C LIG 1 3.874 1.903 -2.569 0.00 0.00 +0.034 A ATOM 51 C LIG 1 4.542 0.680 -2.467 0.00 0.00 +0.028 A ATOM 52 C LIG 1 5.912 0.586 -2.753 0.00 0.00 -0.025 A ATOM 53 C LIG 1 6.628 -0.735 -2.625 0.00 0.00 +0.144 C ATOM 54 N LIG 1 8.021 -0.625 -2.173 0.00 0.00 -0.284 N ATOM 55 C LIG 1 8.747 0.640 -2.418 0.00 0.00 +0.167 C ATOM 56 C LIG 1 8.079 1.578 -3.441 0.00 0.00 +0.067 C ATOM 57 C LIG 1 8.594 -1.794 -1.666 0.00 0.00 +0.238 C ATOM 58 O LIG 1 7.877 -2.783 -1.476 0.00 0.00 -0.273 OA ATOM 59 C LIG 1 6.609 1.724 -3.179 0.00 0.00 -0.040 A ATOM 60 C LIG 1 5.937 2.938 -3.334 0.00 0.00 +0.006 A ATOM 61 C LIG 1 4.579 3.027 -3.017 0.00 0.00 +0.023 A BRANCH 55 62 ATOM 62 C LIG 1 8.981 1.382 -1.080 0.00 0.00 +0.234 C ATOM 63 N LIG 1 7.906 1.449 -0.232 0.00 0.00 -0.307 N ATOM 64 H LIG 1 7.079 0.905 -0.445 0.00 0.00 +0.149 HD ATOM 65 O LIG 1 10.056 1.926 -0.832 0.00 0.00 -0.274 OA BRANCH 63 66 ATOM 66 C LIG 1 7.964 2.076 1.080 0.00 0.00 +0.103 C ATOM 67 C LIG 1 6.608 2.640 1.476 0.00 0.00 -0.024 A ATOM 68 C LIG 1 6.072 2.456 2.766 0.00 0.00 -0.042 A ATOM 69 C LIG 1 4.816 3.002 3.088 0.00 0.00 +0.004 A ATOM 70 C LIG 1 4.115 3.764 2.158 0.00 0.00 +0.000 A ATOM 71 C LIG 1 4.661 3.992 0.899 0.00 0.00 +0.000 A ATOM 72 C LIG 1 6.801 1.654 3.813 0.00 0.00 +0.035 C ATOM 73 C LIG 1 8.296 1.538 3.520 0.00 0.00 +0.007 C ATOM 74 C LIG 1 5.895 3.436 0.564 0.00 0.00 +0.006 A ATOM 75 C LIG 1 8.512 1.060 2.093 0.00 0.00 +0.027 C ENDBRANCH 63 66 ENDBRANCH 55 62 BRANCH 57 76 ATOM 76 C LIG 1 10.100 -1.832 -1.258 0.00 0.00 +0.175 C BRANCH 76 77 ATOM 77 N LIG 1 10.171 -2.159 0.184 0.00 0.00 -0.302 N ATOM 78 H LIG 1 10.019 -1.378 0.810 0.00 0.00 +0.150 HD ATOM 79 C LIG 1 9.989 -3.411 0.738 0.00 0.00 +0.230 C ATOM 80 O LIG 1 9.842 -4.426 0.064 0.00 0.00 -0.274 OA BRANCH 79 81 ATOM 81 C LIG 1 9.958 -3.430 2.293 0.00 0.00 +0.137 C ATOM 82 C LIG 1 11.171 -2.737 2.910 0.00 0.00 +0.034 C BRANCH 81 83 ATOM 83 N LIG 1 9.759 -4.813 2.802 0.00 0.00 -0.309 NA ATOM 84 H LIG 1 9.041 -5.239 2.200 0.00 0.00 +0.122 HD ATOM 85 C LIG 1 10.949 -5.660 2.720 0.00 0.00 +0.101 C ENDBRANCH 81 83 ENDBRANCH 79 81 ENDBRANCH 76 77 BRANCH 76 86 ATOM 86 C LIG 1 11.031 -2.633 -2.242 0.00 0.00 +0.038 C ATOM 87 C LIG 1 12.310 -3.174 -1.567 0.00 0.00 +0.025 C ATOM 88 C LIG 1 10.332 -3.801 -2.968 0.00 0.00 +0.025 C BRANCH 86 89 ATOM 89 S LIG 1 11.570 -1.510 -3.665 0.00 0.00 -0.156 S ATOM 90 C LIG 1 12.797 -0.451 -2.860 0.00 0.00 +0.085 C ENDBRANCH 86 89 ENDBRANCH 76 86 ENDBRANCH 57 76 ENDBRANCH 47 50 ENDBRANCH 4 46 TORSDOF 19