REMARK Name = BDB061941 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.189 -0.123 3.832 0.00 0.00 -0.375 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.796 -1.088 3.451 0.00 0.00 +0.188 C BRANCH 2 3 ATOM 3 C LIG 1 -0.458 -1.821 2.153 0.00 0.00 +0.188 C BRANCH 3 4 ATOM 4 O LIG 1 -1.338 -2.931 1.978 0.00 0.00 -0.375 OA BRANCH 4 5 ATOM 5 C LIG 1 -1.437 -3.352 0.615 0.00 0.00 +0.188 C BRANCH 5 6 ATOM 6 C LIG 1 -2.659 -2.720 -0.059 0.00 0.00 +0.188 C BRANCH 6 7 ATOM 7 O LIG 1 -2.428 -1.326 -0.293 0.00 0.00 -0.368 OA BRANCH 7 8 ATOM 8 C LIG 1 -3.562 -0.664 -0.832 0.00 0.00 +0.255 C BRANCH 8 11 ATOM 9 N LIG 1 -5.788 0.282 -0.478 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -5.782 0.416 -1.487 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -4.758 -0.423 0.109 0.00 0.00 +0.239 C ATOM 12 O LIG 1 -4.807 -0.816 1.271 0.00 0.00 -0.273 OA BRANCH 9 13 ATOM 13 C LIG 1 -7.100 0.427 0.166 0.00 0.00 +0.164 C BRANCH 13 16 ATOM 14 C LIG 1 -10.153 -1.362 -1.467 0.00 0.00 +0.164 C ATOM 15 N LIG 1 -9.260 -0.760 -0.456 0.00 0.00 -0.286 N ATOM 16 C LIG 1 -8.093 -0.152 -0.881 0.00 0.00 +0.237 C ATOM 17 O LIG 1 -7.853 -0.022 -2.087 0.00 0.00 -0.274 OA ATOM 18 C LIG 1 -9.427 -1.418 0.836 0.00 0.00 +0.140 C ATOM 19 C LIG 1 -10.326 -2.625 0.561 0.00 0.00 +0.134 C ATOM 20 C LIG 1 -11.142 -2.189 -0.645 0.00 0.00 +0.065 C BRANCH 14 23 ATOM 21 N LIG 1 -11.152 0.867 -1.676 0.00 0.00 -0.310 N ATOM 22 H LIG 1 -10.792 0.961 -0.739 0.00 0.00 +0.149 HD ATOM 23 C LIG 1 -10.950 -0.344 -2.303 0.00 0.00 +0.234 C ATOM 24 O LIG 1 -11.497 -0.656 -3.359 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 -12.147 1.809 -2.125 0.00 0.00 +0.139 C BRANCH 25 29 ATOM 26 C LIG 1 -15.806 0.983 0.028 0.00 0.00 -0.010 A ATOM 27 C LIG 1 -14.836 1.829 0.581 0.00 0.00 +0.009 A ATOM 28 C LIG 1 -13.663 2.116 -0.122 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -13.443 1.565 -1.393 0.00 0.00 -0.030 A ATOM 30 C LIG 1 -14.416 0.719 -1.944 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -15.591 0.437 -1.243 0.00 0.00 +0.009 A BRANCH 26 34 ATOM 32 C LIG 1 -18.829 1.918 -0.579 0.00 0.00 +0.067 C ATOM 33 C LIG 1 -18.340 1.045 0.520 0.00 0.00 +0.053 A ATOM 34 C LIG 1 -17.027 0.669 0.762 0.00 0.00 +0.042 A ATOM 35 S LIG 1 -16.957 -0.336 2.154 0.00 0.00 -0.075 S ATOM 36 C LIG 1 -18.654 -0.194 2.321 0.00 0.00 +0.156 A ATOM 37 N LIG 1 -19.266 0.548 1.427 0.00 0.00 -0.252 NA ENDBRANCH 26 34 ENDBRANCH 25 29 ENDBRANCH 21 25 ENDBRANCH 14 23 BRANCH 19 38 ATOM 38 O LIG 1 -11.152 -2.952 1.665 0.00 0.00 -0.390 OA ATOM 39 H LIG 1 -11.809 -2.245 1.794 0.00 0.00 +0.210 HD ENDBRANCH 19 38 ENDBRANCH 13 16 BRANCH 13 40 ATOM 40 C LIG 1 -7.388 1.905 0.575 0.00 0.00 -0.011 C ATOM 41 C LIG 1 -7.534 2.831 -0.646 0.00 0.00 +0.013 C ATOM 42 C LIG 1 -6.235 2.442 1.454 0.00 0.00 +0.013 C ATOM 43 C LIG 1 -8.677 1.994 1.413 0.00 0.00 +0.013 C ENDBRANCH 13 40 ENDBRANCH 9 13 ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 44 ATOM 44 C LIG 1 0.288 0.984 2.937 0.00 0.00 +0.188 C BRANCH 44 45 ATOM 45 C LIG 1 1.268 2.030 3.485 0.00 0.00 +0.188 C BRANCH 45 46 ATOM 46 O LIG 1 2.575 1.554 3.821 0.00 0.00 -0.375 OA BRANCH 46 47 ATOM 47 C LIG 1 3.200 0.748 2.824 0.00 0.00 +0.188 C BRANCH 47 48 ATOM 48 C LIG 1 4.675 0.532 3.182 0.00 0.00 +0.188 C BRANCH 48 49 ATOM 49 O LIG 1 5.510 1.628 2.784 0.00 0.00 -0.368 OA BRANCH 49 50 ATOM 50 C LIG 1 5.869 1.619 1.412 0.00 0.00 +0.255 C BRANCH 50 51 ATOM 51 C LIG 1 6.691 0.417 0.909 0.00 0.00 +0.239 C ATOM 52 N LIG 1 6.515 0.151 -0.432 0.00 0.00 -0.302 N ATOM 53 H LIG 1 6.099 0.855 -1.035 0.00 0.00 +0.150 HD ATOM 54 O LIG 1 7.398 -0.273 1.637 0.00 0.00 -0.273 OA BRANCH 52 55 ATOM 55 C LIG 1 7.208 -0.946 -1.117 0.00 0.00 +0.164 C BRANCH 55 56 ATOM 56 C LIG 1 7.914 -0.269 -2.317 0.00 0.00 +0.237 C ATOM 57 N LIG 1 9.229 -0.567 -2.594 0.00 0.00 -0.286 N ATOM 58 C LIG 1 10.122 -1.497 -1.884 0.00 0.00 +0.164 C ATOM 59 C LIG 1 11.324 -1.660 -2.823 0.00 0.00 +0.065 C ATOM 60 C LIG 1 11.340 -0.368 -3.636 0.00 0.00 +0.134 C ATOM 61 C LIG 1 9.862 -0.034 -3.792 0.00 0.00 +0.140 C ATOM 62 O LIG 1 7.296 0.552 -3.007 0.00 0.00 -0.274 OA BRANCH 58 63 ATOM 63 C LIG 1 10.587 -1.009 -0.496 0.00 0.00 +0.234 C ATOM 64 N LIG 1 10.732 0.352 -0.373 0.00 0.00 -0.310 N ATOM 65 H LIG 1 10.912 0.845 -1.244 0.00 0.00 +0.149 HD ATOM 66 O LIG 1 10.888 -1.811 0.386 0.00 0.00 -0.274 OA BRANCH 64 67 ATOM 67 C LIG 1 11.258 0.944 0.834 0.00 0.00 +0.139 C BRANCH 67 68 ATOM 68 C LIG 1 12.757 1.096 0.760 0.00 0.00 -0.030 A ATOM 69 C LIG 1 13.597 0.131 1.328 0.00 0.00 +0.006 A ATOM 70 C LIG 1 14.986 0.262 1.247 0.00 0.00 +0.009 A ATOM 71 C LIG 1 15.564 1.354 0.587 0.00 0.00 -0.010 A ATOM 72 C LIG 1 14.721 2.311 0.005 0.00 0.00 +0.009 A ATOM 73 C LIG 1 13.331 2.183 0.090 0.00 0.00 +0.006 A BRANCH 71 74 ATOM 74 C LIG 1 17.021 1.473 0.496 0.00 0.00 +0.042 A ATOM 75 C LIG 1 17.975 0.568 0.044 0.00 0.00 +0.053 A ATOM 76 C LIG 1 17.731 -0.788 -0.516 0.00 0.00 +0.067 C ATOM 77 N LIG 1 19.290 1.008 0.123 0.00 0.00 -0.252 NA ATOM 78 C LIG 1 19.319 2.221 0.625 0.00 0.00 +0.156 A ATOM 79 S LIG 1 17.807 2.909 1.029 0.00 0.00 -0.075 S ENDBRANCH 71 74 ENDBRANCH 67 68 ENDBRANCH 64 67 ENDBRANCH 58 63 BRANCH 60 80 ATOM 80 O LIG 1 11.988 0.658 -2.885 0.00 0.00 -0.390 OA ATOM 81 H LIG 1 12.464 1.231 -3.512 0.00 0.00 +0.210 HD ENDBRANCH 60 80 ENDBRANCH 55 56 BRANCH 55 82 ATOM 82 C LIG 1 6.210 -2.080 -1.527 0.00 0.00 -0.011 C ATOM 83 C LIG 1 6.940 -3.209 -2.276 0.00 0.00 +0.013 C ATOM 84 C LIG 1 5.064 -1.568 -2.423 0.00 0.00 +0.013 C ATOM 85 C LIG 1 5.582 -2.699 -0.257 0.00 0.00 +0.013 C ENDBRANCH 55 82 ENDBRANCH 52 55 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 32