REMARK Name = BDB044535 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.792 0.658 -0.643 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.312 -0.566 -0.365 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.897 -0.829 0.528 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.675 0.433 -1.073 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.249 1.115 -1.920 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.730 -0.915 -0.534 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.151 -1.777 0.696 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 -2.432 -1.337 1.869 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 -2.941 -0.602 2.280 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -4.649 -1.836 0.984 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 -6.125 0.038 0.499 0.00 0.00 -0.304 N ATOM 12 H LIG 1 -6.452 -0.523 -0.285 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 -5.209 -0.484 1.369 0.00 0.00 +0.216 C ATOM 14 O LIG 1 -4.842 0.086 2.393 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 -6.985 1.185 0.837 0.00 0.00 +0.162 C BRANCH 15 16 ATOM 16 C LIG 1 -8.165 1.108 -0.163 0.00 0.00 +0.234 C ATOM 17 N LIG 1 -9.321 1.737 0.221 0.00 0.00 -0.302 N ATOM 18 H LIG 1 -9.280 2.439 0.949 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 -8.069 0.476 -1.220 0.00 0.00 -0.274 OA BRANCH 17 20 ATOM 20 C LIG 1 -10.492 1.793 -0.652 0.00 0.00 +0.163 C BRANCH 20 21 ATOM 21 C LIG 1 -10.613 3.234 -1.170 0.00 0.00 +0.231 C ATOM 22 O LIG 1 -10.165 4.209 -0.570 0.00 0.00 -0.274 OA ATOM 23 N LIG 1 -11.325 3.397 -2.323 0.00 0.00 -0.328 N ATOM 24 H LIG 1 -11.432 2.639 -2.981 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -11.326 4.334 -2.708 0.00 0.00 +0.145 HD ENDBRANCH 20 21 BRANCH 20 26 ATOM 26 C LIG 1 -11.781 1.421 0.095 0.00 0.00 +0.067 C BRANCH 26 27 ATOM 27 C LIG 1 -11.782 -0.015 0.572 0.00 0.00 -0.045 A ATOM 28 C LIG 1 -12.135 -1.053 -0.299 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -12.100 -2.380 0.136 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -11.714 -2.679 1.442 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -11.359 -1.653 2.316 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -11.391 -0.327 1.882 0.00 0.00 +0.004 A ENDBRANCH 26 27 ENDBRANCH 20 26 ENDBRANCH 17 20 ENDBRANCH 15 16 BRANCH 15 33 ATOM 33 C LIG 1 -6.218 2.531 0.833 0.00 0.00 +0.015 C ATOM 34 C LIG 1 -5.766 2.938 -0.574 0.00 0.00 +0.010 C BRANCH 33 36 ATOM 35 C LIG 1 -7.385 3.463 2.929 0.00 0.00 +0.004 C ATOM 36 C LIG 1 -6.971 3.712 1.486 0.00 0.00 +0.002 C ENDBRANCH 33 36 ENDBRANCH 15 33 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 37 ATOM 37 C LIG 1 -2.907 -1.681 -1.873 0.00 0.00 +0.028 C BRANCH 37 38 ATOM 38 C LIG 1 -4.274 -1.540 -2.571 0.00 0.00 -0.015 C ATOM 39 C LIG 1 -4.399 -2.587 -3.683 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -4.468 -0.145 -3.167 0.00 0.00 +0.007 C ENDBRANCH 37 38 ENDBRANCH 6 37 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 41 ATOM 41 N LIG 1 1.365 -0.621 -0.206 0.00 0.00 -0.302 N ATOM 42 H LIG 1 1.145 -1.421 -0.793 0.00 0.00 +0.150 HD ATOM 43 C LIG 1 2.519 -0.688 0.541 0.00 0.00 +0.234 C ATOM 44 O LIG 1 3.115 0.305 0.960 0.00 0.00 -0.274 OA BRANCH 43 45 ATOM 45 C LIG 1 2.980 -2.121 0.861 0.00 0.00 +0.163 C BRANCH 45 46 ATOM 46 N LIG 1 4.426 -2.134 0.709 0.00 0.00 -0.302 N ATOM 47 H LIG 1 4.928 -1.341 1.093 0.00 0.00 +0.150 HD ATOM 48 C LIG 1 5.029 -2.772 -0.356 0.00 0.00 +0.234 C ATOM 49 O LIG 1 4.438 -3.598 -1.051 0.00 0.00 -0.274 OA BRANCH 48 50 ATOM 50 C LIG 1 6.540 -2.530 -0.475 0.00 0.00 +0.162 C ATOM 51 N LIG 1 6.957 -1.224 0.068 0.00 0.00 -0.288 N ATOM 52 C LIG 1 6.612 -0.057 -0.588 0.00 0.00 +0.237 C ATOM 53 O LIG 1 5.896 -0.090 -1.589 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 7.924 -1.387 1.142 0.00 0.00 +0.109 C ATOM 55 C LIG 1 8.484 -2.782 0.923 0.00 0.00 +0.021 C ATOM 56 C LIG 1 7.289 -3.555 0.383 0.00 0.00 +0.033 C BRANCH 52 57 ATOM 57 C LIG 1 7.222 1.266 -0.086 0.00 0.00 +0.165 C BRANCH 57 58 ATOM 58 N LIG 1 8.544 1.362 -0.716 0.00 0.00 -0.304 N ATOM 59 H LIG 1 8.596 1.208 -1.718 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 9.677 1.703 -0.014 0.00 0.00 +0.214 C ATOM 61 O LIG 1 9.642 1.992 1.178 0.00 0.00 -0.276 OA BRANCH 60 62 ATOM 62 C LIG 1 10.931 1.688 -0.873 0.00 0.00 +0.098 C BRANCH 62 63 ATOM 63 C LIG 1 12.263 1.920 -0.145 0.00 0.00 -0.008 C ATOM 64 C LIG 1 12.380 3.329 0.437 0.00 0.00 +0.008 C ATOM 65 C LIG 1 12.551 0.853 0.914 0.00 0.00 +0.008 C ENDBRANCH 62 63 ENDBRANCH 60 62 ENDBRANCH 57 58 BRANCH 57 66 ATOM 66 C LIG 1 6.314 2.448 -0.471 0.00 0.00 +0.086 C BRANCH 66 67 ATOM 67 C LIG 1 6.768 3.802 -0.011 0.00 0.00 +0.038 A ATOM 68 N LIG 1 7.692 4.040 0.979 0.00 0.00 -0.348 N ATOM 69 H LIG 1 8.231 3.347 1.492 0.00 0.00 +0.166 HD ATOM 70 C LIG 1 7.840 5.394 1.091 0.00 0.00 +0.196 A ATOM 71 N LIG 1 7.066 6.038 0.248 0.00 0.00 -0.244 NA ATOM 72 C LIG 1 6.398 5.061 -0.441 0.00 0.00 +0.133 A ENDBRANCH 66 67 ENDBRANCH 57 66 ENDBRANCH 52 57 ENDBRANCH 48 50 ENDBRANCH 45 46 BRANCH 45 73 ATOM 73 C LIG 1 2.546 -2.461 2.295 0.00 0.00 +0.067 C BRANCH 73 74 ATOM 74 C LIG 1 2.989 -3.809 2.830 0.00 0.00 -0.045 A ATOM 75 C LIG 1 3.092 -4.947 2.018 0.00 0.00 +0.004 A ATOM 76 C LIG 1 3.495 -6.173 2.554 0.00 0.00 +0.000 A ATOM 77 C LIG 1 3.783 -6.282 3.912 0.00 0.00 +0.000 A ATOM 78 C LIG 1 3.663 -5.165 4.737 0.00 0.00 +0.000 A ATOM 79 C LIG 1 3.261 -3.940 4.203 0.00 0.00 +0.004 A ENDBRANCH 73 74 ENDBRANCH 45 73 ENDBRANCH 43 45 ENDBRANCH 1 41 BRANCH 1 80 ATOM 80 C LIG 1 1.611 1.349 -1.749 0.00 0.00 +0.086 C BRANCH 80 81 ATOM 81 C LIG 1 1.728 0.537 -2.998 0.00 0.00 +0.038 A ATOM 82 N LIG 1 0.729 0.473 -3.940 0.00 0.00 -0.348 N ATOM 83 H LIG 1 -0.176 0.925 -3.879 0.00 0.00 +0.166 HD ATOM 84 C LIG 1 1.151 -0.360 -4.933 0.00 0.00 +0.196 A ATOM 85 N LIG 1 2.358 -0.816 -4.695 0.00 0.00 -0.244 NA ATOM 86 C LIG 1 2.732 -0.262 -3.497 0.00 0.00 +0.133 A ENDBRANCH 80 81 ENDBRANCH 1 80 TORSDOF 30