REMARK Name = BDB055208 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.032 0.126 0.240 0.00 0.00 +0.188 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.003 0.867 -0.620 0.00 0.00 +0.188 C BRANCH 2 3 ATOM 3 O LIG 1 -0.964 -0.056 -1.128 0.00 0.00 -0.375 OA BRANCH 3 4 ATOM 4 C LIG 1 -1.767 0.528 -2.158 0.00 0.00 +0.188 C BRANCH 4 5 ATOM 5 C LIG 1 -2.898 -0.429 -2.538 0.00 0.00 +0.188 C BRANCH 5 6 ATOM 6 O LIG 1 -4.082 -0.211 -1.759 0.00 0.00 -0.368 OA BRANCH 6 7 ATOM 7 C LIG 1 -3.978 -0.730 -0.424 0.00 0.00 +0.255 C BRANCH 7 8 ATOM 8 C LIG 1 -5.337 -0.657 0.288 0.00 0.00 +0.239 C ATOM 9 N LIG 1 -6.297 -0.024 -0.470 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -5.995 0.106 -1.433 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -5.507 -1.112 1.412 0.00 0.00 -0.273 OA BRANCH 9 12 ATOM 12 C LIG 1 -7.735 0.057 -0.213 0.00 0.00 +0.164 C BRANCH 12 13 ATOM 13 C LIG 1 -8.398 -1.315 -0.548 0.00 0.00 +0.237 C ATOM 14 N LIG 1 -9.446 -1.340 -1.453 0.00 0.00 -0.286 N ATOM 15 C LIG 1 -10.043 -2.628 -1.867 0.00 0.00 +0.164 C ATOM 16 C LIG 1 -10.620 -2.340 -3.253 0.00 0.00 +0.065 C ATOM 17 C LIG 1 -11.011 -0.869 -3.173 0.00 0.00 +0.134 C ATOM 18 C LIG 1 -9.870 -0.272 -2.348 0.00 0.00 +0.140 C ATOM 19 O LIG 1 -8.027 -2.365 -0.021 0.00 0.00 -0.274 OA BRANCH 15 20 ATOM 20 C LIG 1 -11.164 -3.114 -0.920 0.00 0.00 +0.234 C ATOM 21 N LIG 1 -11.561 -2.186 0.014 0.00 0.00 -0.310 N ATOM 22 H LIG 1 -10.860 -1.501 0.257 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 -11.724 -4.197 -1.062 0.00 0.00 -0.274 OA BRANCH 21 24 ATOM 24 C LIG 1 -12.542 -2.501 1.023 0.00 0.00 +0.139 C BRANCH 24 25 ATOM 25 C LIG 1 -12.980 -1.231 1.705 0.00 0.00 -0.030 A ATOM 26 C LIG 1 -13.929 -0.395 1.101 0.00 0.00 +0.006 A ATOM 27 C LIG 1 -14.280 0.821 1.692 0.00 0.00 +0.009 A ATOM 28 C LIG 1 -13.688 1.226 2.895 0.00 0.00 -0.010 A ATOM 29 C LIG 1 -12.741 0.389 3.498 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -12.389 -0.828 2.909 0.00 0.00 +0.006 A BRANCH 28 31 ATOM 31 C LIG 1 -14.062 2.505 3.499 0.00 0.00 +0.042 A ATOM 32 C LIG 1 -15.302 2.983 3.902 0.00 0.00 +0.053 A ATOM 33 C LIG 1 -16.604 2.264 3.851 0.00 0.00 +0.067 C ATOM 34 N LIG 1 -15.294 4.277 4.409 0.00 0.00 -0.252 NA ATOM 35 C LIG 1 -14.072 4.754 4.387 0.00 0.00 +0.156 A ATOM 36 S LIG 1 -12.865 3.711 3.772 0.00 0.00 -0.075 S ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 15 20 BRANCH 17 37 ATOM 37 O LIG 1 -11.095 -0.305 -4.469 0.00 0.00 -0.390 OA ATOM 38 H LIG 1 -11.489 0.581 -4.387 0.00 0.00 +0.210 HD ENDBRANCH 17 37 ENDBRANCH 12 13 BRANCH 12 39 ATOM 39 C LIG 1 -8.216 0.705 1.135 0.00 0.00 -0.011 C ATOM 40 C LIG 1 -9.590 1.382 0.898 0.00 0.00 +0.013 C ATOM 41 C LIG 1 -7.253 1.815 1.604 0.00 0.00 +0.013 C ATOM 42 C LIG 1 -8.418 -0.300 2.286 0.00 0.00 +0.013 C ENDBRANCH 12 39 ENDBRANCH 9 12 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 43 ATOM 43 O LIG 1 1.866 -0.788 -0.482 0.00 0.00 -0.376 OA BRANCH 43 44 ATOM 44 C LIG 1 2.710 -0.236 -1.492 0.00 0.00 +0.178 C BRANCH 44 45 ATOM 45 C LIG 1 3.751 0.751 -0.953 0.00 0.00 +0.132 C BRANCH 45 47 ATOM 46 C LIG 1 5.764 0.511 -2.478 0.00 0.00 +0.244 C ATOM 47 N LIG 1 4.684 1.196 -1.981 0.00 0.00 -0.309 N ATOM 48 H LIG 1 4.350 1.894 -2.634 0.00 0.00 +0.149 HD ATOM 49 O LIG 1 6.247 0.805 -3.566 0.00 0.00 -0.270 OA BRANCH 46 52 ATOM 50 C LIG 1 7.481 -1.383 0.281 0.00 0.00 +0.109 A ATOM 51 C LIG 1 6.855 -0.342 -0.409 0.00 0.00 +0.041 A ATOM 52 C LIG 1 6.364 -0.582 -1.692 0.00 0.00 +0.039 A ATOM 53 C LIG 1 6.516 -1.840 -2.286 0.00 0.00 +0.013 A ATOM 54 C LIG 1 7.126 -2.878 -1.579 0.00 0.00 +0.003 A ATOM 55 C LIG 1 7.604 -2.655 -0.288 0.00 0.00 +0.029 A BRANCH 50 56 ATOM 56 S LIG 1 8.122 -1.070 1.908 0.00 0.00 +0.072 S ATOM 57 O LIG 1 7.269 -0.071 2.517 0.00 0.00 -0.150 OA ATOM 58 O LIG 1 8.370 -2.344 2.549 0.00 0.00 -0.150 OA BRANCH 56 59 ATOM 59 N LIG 1 9.603 -0.307 1.587 0.00 0.00 -0.213 N ATOM 60 H LIG 1 9.446 0.657 1.285 0.00 0.00 +0.174 HD BRANCH 59 62 ATOM 61 C LIG 1 10.793 -0.703 -0.539 0.00 0.00 +0.153 A ATOM 62 C LIG 1 10.572 -1.034 0.822 0.00 0.00 +0.092 A ATOM 63 C LIG 1 11.268 -2.089 1.417 0.00 0.00 +0.056 A ATOM 64 C LIG 1 12.173 -2.769 0.626 0.00 0.00 +0.072 A ATOM 65 N LIG 1 13.014 -3.845 0.938 0.00 0.00 -0.295 N ATOM 66 C LIG 1 13.771 -4.190 -0.204 0.00 0.00 +0.330 A ATOM 67 N LIG 1 13.358 -3.303 -1.225 0.00 0.00 -0.295 N ATOM 68 C LIG 1 13.872 -3.288 -2.564 0.00 0.00 +0.154 C ATOM 69 O LIG 1 14.613 -5.069 -0.295 0.00 0.00 -0.246 OA ATOM 70 C LIG 1 13.108 -4.479 2.222 0.00 0.00 +0.154 C ATOM 71 C LIG 1 12.385 -2.436 -0.717 0.00 0.00 +0.073 A ATOM 72 C LIG 1 11.699 -1.413 -1.334 0.00 0.00 +0.076 A BRANCH 61 73 ATOM 73 O LIG 1 10.042 0.289 -1.125 0.00 0.00 -0.454 OA BRANCH 73 76 ATOM 74 C LIG 1 12.177 3.307 -0.695 0.00 0.00 +0.124 A ATOM 75 C LIG 1 11.758 1.981 -0.572 0.00 0.00 +0.091 A ATOM 76 C LIG 1 10.572 1.562 -1.190 0.00 0.00 +0.132 A ATOM 77 C LIG 1 9.808 2.472 -1.927 0.00 0.00 +0.046 A ATOM 78 C LIG 1 10.225 3.795 -2.050 0.00 0.00 +0.007 A ATOM 79 C LIG 1 11.406 4.207 -1.435 0.00 0.00 +0.046 A BRANCH 74 80 ATOM 80 O LIG 1 13.309 3.845 -0.147 0.00 0.00 -0.492 OA BRANCH 80 81 ATOM 81 C LIG 1 14.167 2.968 0.584 0.00 0.00 +0.229 C BRANCH 81 83 ATOM 82 C LIG 1 16.244 4.255 -0.086 0.00 0.00 +0.007 C ATOM 83 C LIG 1 15.384 3.755 1.068 0.00 0.00 +0.038 C ENDBRANCH 81 83 ENDBRANCH 80 81 ENDBRANCH 74 80 ENDBRANCH 73 76 ENDBRANCH 61 73 ENDBRANCH 59 62 ENDBRANCH 56 59 ENDBRANCH 50 56 ENDBRANCH 46 52 ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 28