REMARK Name = BDB044544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.533 -0.293 -1.971 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.519 0.604 -2.452 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.685 -0.869 -1.666 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.802 -1.680 -0.745 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.846 -0.602 -2.659 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -3.144 -1.014 -2.103 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.386 -1.986 -2.249 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.710 -0.423 -0.989 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -3.209 0.524 -0.387 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.027 -1.080 -0.522 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -5.397 -0.522 0.769 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.021 0.385 1.020 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -6.325 -1.073 1.586 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -6.904 -2.126 1.367 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -6.514 -0.261 2.649 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -7.498 -0.583 3.663 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -7.143 -1.885 4.390 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -8.913 -0.623 3.073 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -7.420 0.577 4.667 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -6.143 -0.970 -1.579 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -6.719 0.417 -1.764 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -6.082 1.355 -2.586 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -6.616 2.635 -2.748 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -7.791 2.992 -2.090 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -8.434 2.068 -1.269 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.901 0.787 -1.107 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -1.849 0.697 -3.476 0.00 0.00 +0.088 C BRANCH 27 28 ATOM 28 C LIG 1 -2.057 1.993 -2.777 0.00 0.00 +0.061 A ATOM 29 N LIG 1 -2.933 2.914 -3.314 0.00 0.00 -0.241 NA ATOM 30 C LIG 1 -2.930 3.932 -2.484 0.00 0.00 +0.196 A ATOM 31 N LIG 1 -2.059 3.731 -1.454 0.00 0.00 -0.351 N ATOM 32 H LIG 1 -1.905 4.355 -0.675 0.00 0.00 +0.166 HD ATOM 33 C LIG 1 -1.461 2.518 -1.651 0.00 0.00 +0.107 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 1.692 -0.449 -1.089 0.00 0.00 +0.108 C BRANCH 34 35 ATOM 35 C LIG 1 2.680 0.741 -1.264 0.00 0.00 +0.213 C BRANCH 35 36 ATOM 36 C LIG 1 3.361 1.161 0.055 0.00 0.00 +0.349 C ATOM 37 F LIG 1 2.423 1.366 1.028 0.00 0.00 -0.192 F ATOM 38 F LIG 1 3.909 2.404 -0.161 0.00 0.00 -0.192 F BRANCH 36 41 ATOM 39 N LIG 1 4.503 -0.029 1.876 0.00 0.00 -0.299 N ATOM 40 H LIG 1 3.937 0.584 2.458 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 4.449 0.176 0.510 0.00 0.00 +0.286 C ATOM 42 O LIG 1 5.249 -0.345 -0.267 0.00 0.00 -0.269 OA BRANCH 39 43 ATOM 43 C LIG 1 5.526 -0.832 2.565 0.00 0.00 +0.162 C BRANCH 43 44 ATOM 44 C LIG 1 6.842 -0.023 2.578 0.00 0.00 +0.234 C ATOM 45 N LIG 1 7.491 0.064 1.367 0.00 0.00 -0.308 N ATOM 46 H LIG 1 6.946 -0.168 0.536 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 7.241 0.542 3.596 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 8.549 1.030 1.161 0.00 0.00 +0.159 C BRANCH 48 49 ATOM 49 C LIG 1 7.987 2.397 0.840 0.00 0.00 +0.058 A ATOM 50 N LIG 1 7.580 2.616 -0.439 0.00 0.00 -0.258 NA ATOM 51 C LIG 1 7.037 3.822 -0.717 0.00 0.00 +0.111 A ATOM 52 C LIG 1 6.862 4.825 0.221 0.00 0.00 +0.020 A ATOM 53 C LIG 1 7.268 4.581 1.526 0.00 0.00 +0.003 A ATOM 54 C LIG 1 7.835 3.350 1.845 0.00 0.00 +0.025 A ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 55 ATOM 55 C LIG 1 5.672 -2.291 2.057 0.00 0.00 +0.015 C ATOM 56 C LIG 1 6.751 -3.033 2.861 0.00 0.00 +0.010 C BRANCH 55 58 ATOM 57 C LIG 1 4.322 -4.387 1.448 0.00 0.00 +0.004 C ATOM 58 C LIG 1 4.321 -3.038 2.156 0.00 0.00 +0.002 C ENDBRANCH 55 58 ENDBRANCH 43 55 ENDBRANCH 39 43 ENDBRANCH 36 41 ENDBRANCH 35 36 BRANCH 35 59 ATOM 59 O LIG 1 1.930 1.870 -1.811 0.00 0.00 -0.383 OA ATOM 60 H LIG 1 2.485 2.664 -1.671 0.00 0.00 +0.210 HD ENDBRANCH 35 59 ENDBRANCH 34 35 BRANCH 34 61 ATOM 61 C LIG 1 2.324 -1.860 -1.182 0.00 0.00 +0.028 C BRANCH 61 62 ATOM 62 C LIG 1 2.672 -2.492 -2.551 0.00 0.00 -0.015 C ATOM 63 C LIG 1 3.592 -1.650 -3.428 0.00 0.00 +0.007 C ATOM 64 C LIG 1 1.448 -2.941 -3.350 0.00 0.00 +0.007 C ENDBRANCH 61 62 ENDBRANCH 34 61 ENDBRANCH 1 34 TORSDOF 23