REMARK Name = BDB062994 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.878 1.172 1.416 0.00 0.00 +0.159 C ATOM 2 C LIG 1 3.705 0.469 2.779 0.00 0.00 +0.234 C ATOM 3 O LIG 1 3.671 1.107 3.834 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 3.486 -0.881 2.851 0.00 0.00 -0.302 N ATOM 5 H LIG 1 3.285 -1.132 3.816 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 2.864 -1.806 1.869 0.00 0.00 +0.159 C ATOM 7 C LIG 1 1.380 -1.952 2.287 0.00 0.00 +0.234 C ATOM 8 O LIG 1 1.045 -1.941 3.476 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 0.388 -2.141 1.373 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -0.510 -2.228 1.829 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 0.426 -2.220 -0.092 0.00 0.00 +0.163 C ATOM 12 C LIG 1 0.442 -0.863 -0.817 0.00 0.00 +0.234 C ATOM 13 O LIG 1 1.237 -0.691 -1.747 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -0.428 0.142 -0.533 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -0.363 0.887 -1.222 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -1.654 0.147 0.267 0.00 0.00 +0.159 C ATOM 17 C LIG 1 -1.811 1.441 1.090 0.00 0.00 +0.032 C ATOM 18 C LIG 1 -0.558 1.826 1.888 0.00 0.00 +0.002 C ATOM 19 C LIG 1 0.346 2.812 1.134 0.00 0.00 +0.000 C ATOM 20 C LIG 1 1.819 2.686 1.533 0.00 0.00 +0.002 C ATOM 21 C LIG 1 2.483 1.480 0.853 0.00 0.00 +0.032 C ENDROOT BRANCH 1 23 ATOM 22 C LIG 1 5.117 0.727 -0.699 0.00 0.00 +0.234 C ATOM 23 N LIG 1 4.688 0.311 0.542 0.00 0.00 -0.302 N ATOM 24 H LIG 1 5.293 -0.331 1.049 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 4.789 1.805 -1.188 0.00 0.00 -0.274 OA BRANCH 22 28 ATOM 26 C LIG 1 8.310 0.779 -1.128 0.00 0.00 +0.237 C ATOM 27 N LIG 1 7.367 0.160 -1.963 0.00 0.00 -0.288 N ATOM 28 C LIG 1 6.046 -0.240 -1.456 0.00 0.00 +0.162 C ATOM 29 C LIG 1 6.324 -1.621 -0.868 0.00 0.00 +0.033 C ATOM 30 C LIG 1 7.396 -2.201 -1.805 0.00 0.00 +0.021 C ATOM 31 C LIG 1 7.865 -1.020 -2.658 0.00 0.00 +0.109 C ATOM 32 O LIG 1 9.459 0.331 -0.997 0.00 0.00 -0.274 OA BRANCH 26 33 ATOM 33 C LIG 1 7.932 2.135 -0.473 0.00 0.00 +0.162 C BRANCH 33 36 ATOM 34 C LIG 1 10.010 2.093 2.689 0.00 0.00 +0.109 C ATOM 35 C LIG 1 8.762 2.019 1.848 0.00 0.00 +0.211 C ATOM 36 N LIG 1 8.961 2.402 0.541 0.00 0.00 -0.304 N ATOM 37 H LIG 1 9.909 2.306 0.201 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 7.668 1.706 2.322 0.00 0.00 -0.276 OA ENDBRANCH 33 36 BRANCH 33 39 ATOM 39 C LIG 1 7.833 3.261 -1.522 0.00 0.00 +0.012 C ATOM 40 C LIG 1 9.166 3.556 -2.216 0.00 0.00 +0.009 C ATOM 41 C LIG 1 7.269 4.544 -0.906 0.00 0.00 +0.009 C ENDBRANCH 33 39 ENDBRANCH 26 33 ENDBRANCH 22 28 ENDBRANCH 1 23 BRANCH 16 42 ATOM 42 C LIG 1 -2.851 0.023 -0.706 0.00 0.00 +0.234 C ATOM 43 N LIG 1 -4.024 -0.428 -0.132 0.00 0.00 -0.302 N ATOM 44 H LIG 1 -4.103 -0.349 0.883 0.00 0.00 +0.150 HD ATOM 45 O LIG 1 -2.770 0.315 -1.898 0.00 0.00 -0.274 OA BRANCH 43 46 ATOM 46 C LIG 1 -5.295 -0.247 -0.833 0.00 0.00 +0.169 C BRANCH 46 47 ATOM 47 C LIG 1 -5.862 1.134 -0.456 0.00 0.00 +0.234 C ATOM 48 N LIG 1 -6.968 1.505 -1.185 0.00 0.00 -0.303 N ATOM 49 H LIG 1 -7.306 0.902 -1.924 0.00 0.00 +0.149 HD ATOM 50 O LIG 1 -5.401 1.814 0.459 0.00 0.00 -0.274 OA BRANCH 48 51 ATOM 51 C LIG 1 -7.915 2.490 -0.674 0.00 0.00 +0.156 C ATOM 52 C LIG 1 -8.043 3.646 -1.655 0.00 0.00 +0.038 C BRANCH 51 53 ATOM 53 C LIG 1 -9.248 1.722 -0.494 0.00 0.00 +0.234 C ATOM 54 N LIG 1 -10.291 2.465 0.004 0.00 0.00 -0.302 N ATOM 55 H LIG 1 -10.165 3.480 0.030 0.00 0.00 +0.150 HD ATOM 56 O LIG 1 -9.344 0.514 -0.751 0.00 0.00 -0.274 OA BRANCH 54 57 ATOM 57 C LIG 1 -11.685 2.038 -0.173 0.00 0.00 +0.169 C BRANCH 57 58 ATOM 58 C LIG 1 -12.144 2.508 -1.573 0.00 0.00 +0.231 C ATOM 59 O LIG 1 -11.468 3.224 -2.311 0.00 0.00 -0.274 OA ATOM 60 N LIG 1 -13.390 2.111 -1.971 0.00 0.00 -0.328 N ATOM 61 H LIG 1 -13.635 2.356 -2.923 0.00 0.00 +0.145 HD ATOM 62 H LIG 1 -13.830 1.279 -1.591 0.00 0.00 +0.145 HD ENDBRANCH 57 58 BRANCH 57 63 ATOM 63 C LIG 1 -12.598 2.595 0.912 0.00 0.00 +0.152 C BRANCH 63 64 ATOM 64 C LIG 1 -12.620 4.099 0.903 0.00 0.00 +0.307 C ATOM 65 O LIG 1 -11.651 4.821 0.754 0.00 0.00 -0.251 OA BRANCH 64 66 ATOM 66 O LIG 1 -13.846 4.611 1.133 0.00 0.00 -0.481 OA ATOM 67 H LIG 1 -13.716 5.584 1.152 0.00 0.00 +0.295 HD ENDBRANCH 64 66 ENDBRANCH 63 64 ENDBRANCH 57 63 ENDBRANCH 54 57 ENDBRANCH 51 53 ENDBRANCH 48 51 ENDBRANCH 46 47 BRANCH 46 68 ATOM 68 C LIG 1 -6.298 -1.340 -0.479 0.00 0.00 +0.152 C BRANCH 68 69 ATOM 69 C LIG 1 -6.773 -1.204 0.944 0.00 0.00 +0.307 C ATOM 70 O LIG 1 -6.024 -1.291 1.909 0.00 0.00 -0.251 OA BRANCH 69 71 ATOM 71 O LIG 1 -8.093 -0.950 1.076 0.00 0.00 -0.481 OA ATOM 72 H LIG 1 -8.588 -0.746 0.246 0.00 0.00 +0.295 HD ENDBRANCH 69 71 ENDBRANCH 68 69 ENDBRANCH 46 68 ENDBRANCH 43 46 ENDBRANCH 16 42 BRANCH 11 73 ATOM 73 C LIG 1 -0.738 -3.058 -0.657 0.00 0.00 +0.067 C BRANCH 73 74 ATOM 74 C LIG 1 -0.479 -4.547 -0.587 0.00 0.00 -0.045 A ATOM 75 C LIG 1 -0.805 -5.281 0.560 0.00 0.00 +0.004 A ATOM 76 C LIG 1 -0.565 -6.655 0.605 0.00 0.00 +0.000 A ATOM 77 C LIG 1 -0.004 -7.311 -0.491 0.00 0.00 +0.000 A ATOM 78 C LIG 1 0.330 -6.588 -1.632 0.00 0.00 +0.000 A ATOM 79 C LIG 1 0.104 -5.213 -1.676 0.00 0.00 +0.004 A ENDBRANCH 73 74 ENDBRANCH 11 73 BRANCH 6 80 ATOM 80 C LIG 1 3.602 -3.152 1.966 0.00 0.00 +0.041 C BRANCH 80 81 ATOM 81 C LIG 1 3.155 -4.201 0.956 0.00 0.00 +0.098 C BRANCH 81 82 ATOM 82 C LIG 1 3.938 -5.488 1.093 0.00 0.00 +0.211 C ATOM 83 O LIG 1 4.825 -5.685 1.913 0.00 0.00 -0.276 OA ATOM 84 N LIG 1 3.588 -6.442 0.193 0.00 0.00 -0.329 N ATOM 85 H LIG 1 3.994 -7.355 0.354 0.00 0.00 +0.145 HD ATOM 86 H LIG 1 2.660 -6.438 -0.213 0.00 0.00 +0.145 HD ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 6 80 TORSDOF 23