REMARK Name = BDB019023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.748 -0.530 1.204 0.00 0.00 +0.244 C ATOM 2 N LIG 1 0.520 -0.079 1.466 0.00 0.00 -0.311 N ATOM 3 H LIG 1 1.049 -0.727 2.037 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.096 -1.646 1.582 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.382 0.458 -1.276 0.00 0.00 +0.109 A ATOM 6 C LIG 1 -2.417 -0.284 -0.593 0.00 0.00 +0.041 A ATOM 7 C LIG 1 -1.707 0.309 0.454 0.00 0.00 +0.039 A ATOM 8 C LIG 1 -1.969 1.635 0.818 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -2.910 2.381 0.105 0.00 0.00 +0.003 A ATOM 10 C LIG 1 -3.616 1.797 -0.948 0.00 0.00 +0.029 A BRANCH 5 11 ATOM 11 S LIG 1 -4.301 -0.293 -2.599 0.00 0.00 +0.072 S ATOM 12 O LIG 1 -4.488 0.717 -3.617 0.00 0.00 -0.150 OA ATOM 13 O LIG 1 -3.686 -1.564 -2.911 0.00 0.00 -0.150 OA BRANCH 11 14 ATOM 14 N LIG 1 -5.812 -0.558 -1.921 0.00 0.00 -0.213 N ATOM 15 H LIG 1 -6.481 0.179 -2.149 0.00 0.00 +0.174 HD BRANCH 14 17 ATOM 16 C LIG 1 -7.096 -0.802 0.136 0.00 0.00 +0.153 A ATOM 17 C LIG 1 -6.002 -1.222 -0.667 0.00 0.00 +0.092 A ATOM 18 C LIG 1 -5.231 -2.318 -0.267 0.00 0.00 +0.056 A ATOM 19 C LIG 1 -5.523 -2.890 0.957 0.00 0.00 +0.072 A ATOM 20 N LIG 1 -4.898 -3.950 1.626 0.00 0.00 -0.295 N ATOM 21 C LIG 1 -5.560 -4.176 2.853 0.00 0.00 +0.330 A ATOM 22 N LIG 1 -6.603 -3.225 2.915 0.00 0.00 -0.295 N ATOM 23 C LIG 1 -7.548 -3.090 3.985 0.00 0.00 +0.154 C ATOM 24 O LIG 1 -5.290 -5.020 3.692 0.00 0.00 -0.246 OA ATOM 25 C LIG 1 -3.745 -4.663 1.152 0.00 0.00 +0.154 C ATOM 26 C LIG 1 -6.573 -2.439 1.758 0.00 0.00 +0.073 A ATOM 27 C LIG 1 -7.382 -1.395 1.374 0.00 0.00 +0.076 A BRANCH 16 28 ATOM 28 O LIG 1 -7.854 0.267 -0.311 0.00 0.00 -0.454 OA BRANCH 28 31 ATOM 29 C LIG 1 -11.008 -1.251 -1.434 0.00 0.00 +0.127 A ATOM 30 C LIG 1 -9.644 -1.004 -1.325 0.00 0.00 +0.092 A ATOM 31 C LIG 1 -9.198 0.003 -0.471 0.00 0.00 +0.135 A ATOM 32 C LIG 1 -10.104 0.808 0.221 0.00 0.00 +0.092 A ATOM 33 C LIG 1 -11.472 0.583 0.080 0.00 0.00 +0.127 A ATOM 34 C LIG 1 -11.922 -0.459 -0.740 0.00 0.00 +0.091 A BRANCH 33 35 ATOM 35 O LIG 1 -12.450 1.277 0.737 0.00 0.00 -0.492 OA BRANCH 35 36 ATOM 36 C LIG 1 -12.241 2.682 0.915 0.00 0.00 +0.229 C BRANCH 36 37 ATOM 37 C LIG 1 -12.516 3.463 -0.371 0.00 0.00 +0.042 C BRANCH 37 38 ATOM 38 C LIG 1 -13.904 3.213 -0.979 0.00 0.00 +0.019 C BRANCH 38 39 ATOM 39 C LIG 1 -15.089 3.466 -0.033 0.00 0.00 +0.084 C BRANCH 39 40 ATOM 40 N LIG 1 -15.062 4.785 0.621 0.00 0.00 -0.308 NA ATOM 41 C LIG 1 -16.070 4.841 1.683 0.00 0.00 +0.104 C ATOM 42 C LIG 1 -15.286 5.874 -0.333 0.00 0.00 +0.104 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 33 35 BRANCH 29 43 ATOM 43 O LIG 1 -11.379 -2.238 -2.304 0.00 0.00 -0.492 OA BRANCH 43 44 ATOM 44 C LIG 1 -12.333 -3.171 -1.785 0.00 0.00 +0.229 C BRANCH 44 46 ATOM 45 C LIG 1 -14.585 -4.205 -2.243 0.00 0.00 +0.007 C ATOM 46 C LIG 1 -13.569 -3.164 -2.681 0.00 0.00 +0.038 C ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 29 43 ENDBRANCH 28 31 ENDBRANCH 16 28 ENDBRANCH 14 17 ENDBRANCH 11 14 ENDBRANCH 5 11 ENDBRANCH 1 7 BRANCH 2 47 ATOM 47 C LIG 1 1.179 1.128 0.999 0.00 0.00 +0.107 C BRANCH 47 48 ATOM 48 C LIG 1 2.694 0.963 0.860 0.00 0.00 +0.047 C BRANCH 48 49 ATOM 49 C LIG 1 3.120 0.525 -0.541 0.00 0.00 +0.161 C BRANCH 49 50 ATOM 50 O LIG 1 2.588 -0.724 -0.951 0.00 0.00 -0.377 OA BRANCH 50 51 ATOM 51 C LIG 1 3.056 -1.887 -0.264 0.00 0.00 +0.188 C BRANCH 51 52 ATOM 52 C LIG 1 4.577 -2.057 -0.176 0.00 0.00 +0.188 C BRANCH 52 53 ATOM 53 O LIG 1 5.158 -2.001 -1.480 0.00 0.00 -0.375 OA BRANCH 53 54 ATOM 54 C LIG 1 6.496 -2.510 -1.537 0.00 0.00 +0.188 C BRANCH 54 55 ATOM 55 C LIG 1 7.497 -1.690 -0.719 0.00 0.00 +0.188 C BRANCH 55 56 ATOM 56 O LIG 1 7.415 -2.082 0.657 0.00 0.00 -0.377 OA BRANCH 56 57 ATOM 57 C LIG 1 8.392 -1.459 1.489 0.00 0.00 +0.161 C BRANCH 57 58 ATOM 58 C LIG 1 7.986 -0.034 1.865 0.00 0.00 +0.047 C BRANCH 58 59 ATOM 59 C LIG 1 8.886 0.547 2.952 0.00 0.00 +0.106 C BRANCH 59 60 ATOM 60 N LIG 1 10.254 0.707 2.510 0.00 0.00 -0.312 N ATOM 61 H LIG 1 10.881 -0.091 2.537 0.00 0.00 +0.149 HD ATOM 62 C LIG 1 10.679 1.812 1.801 0.00 0.00 +0.251 C ATOM 63 O LIG 1 9.970 2.791 1.579 0.00 0.00 -0.272 OA BRANCH 62 64 ATOM 64 C LIG 1 12.126 1.719 1.332 0.00 0.00 +0.324 C BRANCH 64 65 ATOM 65 O LIG 1 12.363 0.387 0.859 0.00 0.00 -0.482 OA BRANCH 65 66 ATOM 66 C LIG 1 12.817 0.381 -0.423 0.00 0.00 +0.134 A ATOM 67 C LIG 1 14.149 0.537 -0.744 0.00 0.00 +0.091 A ATOM 68 C LIG 1 15.327 0.797 0.081 0.00 0.00 +0.258 C ATOM 69 N LIG 1 16.399 0.865 -0.769 0.00 0.00 -0.222 N ATOM 70 C LIG 1 16.029 0.612 -2.061 0.00 0.00 +0.255 C ATOM 71 O LIG 1 16.721 0.513 -3.054 0.00 0.00 -0.270 OA ATOM 72 O LIG 1 15.316 0.944 1.288 0.00 0.00 -0.269 OA ATOM 73 C LIG 1 14.579 0.437 -2.055 0.00 0.00 +0.053 A ATOM 74 C LIG 1 13.712 0.188 -3.104 0.00 0.00 +0.014 A ATOM 75 C LIG 1 12.357 0.029 -2.792 0.00 0.00 +0.004 A ATOM 76 C LIG 1 11.915 0.115 -1.459 0.00 0.00 +0.046 A BRANCH 69 77 ATOM 77 C LIG 1 17.773 0.954 -0.295 0.00 0.00 +0.171 C ATOM 78 C LIG 1 18.389 -0.450 -0.271 0.00 0.00 +0.240 C ATOM 79 O LIG 1 17.729 -1.487 -0.284 0.00 0.00 -0.273 OA ATOM 80 N LIG 1 19.763 -0.494 -0.189 0.00 0.00 -0.255 N ATOM 81 H LIG 1 20.168 -1.422 -0.191 0.00 0.00 +0.158 HD ATOM 82 C LIG 1 20.643 0.535 -0.435 0.00 0.00 +0.219 C ATOM 83 O LIG 1 21.846 0.327 -0.558 0.00 0.00 -0.275 OA ATOM 84 C LIG 1 20.052 1.925 -0.501 0.00 0.00 +0.098 C ATOM 85 C LIG 1 18.657 1.897 -1.108 0.00 0.00 +0.041 C ENDBRANCH 69 77 ENDBRANCH 65 66 ENDBRANCH 64 65 ENDBRANCH 62 64 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 2 47 TORSDOF 33