REMARK Name = BDB001899 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.163 0.062 -0.293 0.00 0.00 -0.279 N ATOM 2 C LIG 1 1.182 0.164 0.031 0.00 0.00 +0.303 C ATOM 3 N LIG 1 2.050 0.599 -0.919 0.00 0.00 -0.299 N ATOM 4 H LIG 1 3.000 0.636 -0.577 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.623 -0.040 1.165 0.00 0.00 -0.253 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 1.771 1.356 -2.135 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 C LIG 1 2.493 0.765 -3.348 0.00 0.00 +0.054 C BRANCH 7 8 ATOM 8 C LIG 1 1.870 1.182 -4.657 0.00 0.00 -0.046 A ATOM 9 C LIG 1 1.220 0.227 -5.454 0.00 0.00 +0.005 A ATOM 10 C LIG 1 0.637 0.597 -6.669 0.00 0.00 +0.015 A ATOM 11 C LIG 1 0.704 1.922 -7.091 0.00 0.00 +0.018 A ATOM 12 BR LIG 1 -0.082 2.426 -8.735 0.00 0.00 -0.050 Br ATOM 13 C LIG 1 1.343 2.881 -6.306 0.00 0.00 +0.015 A ATOM 14 C LIG 1 1.925 2.512 -5.092 0.00 0.00 +0.005 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 3 6 BRANCH 1 15 ATOM 15 C LIG 1 -0.520 -0.787 -1.469 0.00 0.00 +0.095 C BRANCH 15 16 ATOM 16 C LIG 1 -1.681 -0.171 -2.293 0.00 0.00 +0.035 C BRANCH 16 17 ATOM 17 C LIG 1 -3.080 -0.758 -2.081 0.00 0.00 +0.122 C BRANCH 17 18 ATOM 18 C LIG 1 -4.164 0.018 -2.783 0.00 0.00 +0.305 C ATOM 19 O LIG 1 -5.333 0.068 -2.432 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 -3.773 0.596 -3.932 0.00 0.00 -0.481 OA ATOM 21 H LIG 1 -4.581 1.045 -4.260 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 BRANCH 15 22 ATOM 22 C LIG 1 -0.729 -2.302 -1.127 0.00 0.00 +0.131 C BRANCH 22 23 ATOM 23 N LIG 1 0.374 -3.015 -0.447 0.00 0.00 -0.283 N ATOM 24 C LIG 1 1.615 -3.041 -1.075 0.00 0.00 +0.302 C ATOM 25 N LIG 1 2.598 -3.753 -0.450 0.00 0.00 -0.299 N ATOM 26 H LIG 1 2.338 -4.351 0.325 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 1.819 -2.451 -2.132 0.00 0.00 -0.253 OA BRANCH 23 28 ATOM 28 C LIG 1 0.006 -3.876 0.693 0.00 0.00 +0.118 C BRANCH 28 29 ATOM 29 C LIG 1 0.424 -3.307 2.053 0.00 0.00 +0.114 C BRANCH 29 30 ATOM 30 C LIG 1 1.630 -3.990 2.652 0.00 0.00 +0.212 C ATOM 31 O LIG 1 2.224 -4.924 2.123 0.00 0.00 -0.276 OA ATOM 32 N LIG 1 2.025 -3.499 3.862 0.00 0.00 -0.329 N ATOM 33 H LIG 1 1.758 -2.565 4.180 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 2.883 -3.871 4.249 0.00 0.00 +0.145 HD ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 23 28 BRANCH 25 35 ATOM 35 C LIG 1 4.005 -3.403 -0.451 0.00 0.00 +0.106 C BRANCH 35 36 ATOM 36 C LIG 1 4.651 -2.894 -1.738 0.00 0.00 +0.023 C BRANCH 36 37 ATOM 37 C LIG 1 4.637 -3.913 -2.880 0.00 0.00 +0.036 C BRANCH 37 38 ATOM 38 C LIG 1 5.227 -3.414 -4.189 0.00 0.00 -0.047 A ATOM 39 C LIG 1 4.769 -3.984 -5.389 0.00 0.00 +0.006 A ATOM 40 C LIG 1 5.288 -3.576 -6.624 0.00 0.00 +0.033 A ATOM 41 C LIG 1 6.280 -2.591 -6.662 0.00 0.00 +0.126 A ATOM 42 C LIG 1 6.754 -2.012 -5.478 0.00 0.00 +0.033 A ATOM 43 C LIG 1 6.234 -2.438 -4.248 0.00 0.00 +0.006 A BRANCH 41 44 ATOM 44 N LIG 1 6.827 -2.151 -7.952 0.00 0.00 +0.056 N ATOM 45 O LIG 1 6.474 -2.768 -8.971 0.00 0.00 -0.126 OA ATOM 46 O LIG 1 7.616 -1.194 -7.952 0.00 0.00 -0.126 OA ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 22 23 ENDBRANCH 15 22 ENDBRANCH 1 15 BRANCH 1 47 ATOM 47 C LIG 1 -1.113 0.065 0.832 0.00 0.00 +0.132 C BRANCH 47 48 ATOM 48 C LIG 1 -0.961 1.244 1.847 0.00 0.00 +0.095 C BRANCH 48 52 ATOM 49 N LIG 1 -3.733 2.366 1.809 0.00 0.00 -0.299 N ATOM 50 H LIG 1 -3.421 2.703 2.712 0.00 0.00 +0.150 HD ATOM 51 C LIG 1 -2.788 2.577 0.836 0.00 0.00 +0.303 C ATOM 52 N LIG 1 -1.479 2.543 1.329 0.00 0.00 -0.279 N ATOM 53 O LIG 1 -3.072 2.838 -0.329 0.00 0.00 -0.253 OA BRANCH 52 54 ATOM 54 C LIG 1 -0.537 3.343 0.521 0.00 0.00 +0.132 C BRANCH 54 55 ATOM 55 C LIG 1 0.700 3.864 1.294 0.00 0.00 +0.092 C BRANCH 55 56 ATOM 56 N LIG 1 0.279 4.607 2.487 0.00 0.00 -0.295 N ATOM 57 H LIG 1 -0.607 5.098 2.447 0.00 0.00 +0.151 HD ATOM 58 C LIG 1 0.979 4.901 3.605 0.00 0.00 +0.297 C ATOM 59 O LIG 1 0.524 5.648 4.463 0.00 0.00 -0.253 OA ATOM 60 N LIG 1 2.202 4.349 3.728 0.00 0.00 -0.313 N ATOM 61 H LIG 1 2.631 4.530 4.627 0.00 0.00 +0.146 HD ATOM 62 H LIG 1 2.321 3.404 3.399 0.00 0.00 +0.146 HD ENDBRANCH 55 56 BRANCH 55 63 ATOM 63 C LIG 1 1.662 4.704 0.428 0.00 0.00 +0.035 C BRANCH 63 64 ATOM 64 C LIG 1 1.049 5.934 -0.247 0.00 0.00 +0.122 C BRANCH 64 65 ATOM 65 C LIG 1 0.432 5.602 -1.580 0.00 0.00 +0.305 C ATOM 66 O LIG 1 0.790 4.725 -2.344 0.00 0.00 -0.251 OA BRANCH 65 67 ATOM 67 O LIG 1 -0.590 6.423 -1.890 0.00 0.00 -0.481 OA ATOM 68 H LIG 1 -0.912 6.108 -2.762 0.00 0.00 +0.295 HD ENDBRANCH 65 67 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 55 63 ENDBRANCH 54 55 ENDBRANCH 52 54 BRANCH 49 69 ATOM 69 C LIG 1 -5.142 2.566 1.512 0.00 0.00 +0.106 C BRANCH 69 70 ATOM 70 C LIG 1 -5.809 1.323 0.920 0.00 0.00 +0.019 C BRANCH 70 71 ATOM 71 C LIG 1 -6.506 0.435 1.962 0.00 0.00 +0.004 C BRANCH 71 73 ATOM 72 C LIG 1 -6.446 -0.840 4.121 0.00 0.00 +0.007 C ATOM 73 C LIG 1 -5.595 -0.181 3.037 0.00 0.00 -0.017 C ATOM 74 C LIG 1 -4.633 -1.213 2.449 0.00 0.00 +0.007 C ENDBRANCH 71 73 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 49 69 ENDBRANCH 48 52 BRANCH 48 75 ATOM 75 C LIG 1 -1.504 0.808 3.230 0.00 0.00 +0.024 C BRANCH 75 76 ATOM 76 C LIG 1 -0.931 1.647 4.383 0.00 0.00 +0.003 C BRANCH 76 77 ATOM 77 C LIG 1 -0.809 0.848 5.688 0.00 0.00 +0.015 C BRANCH 77 78 ATOM 78 C LIG 1 0.525 0.103 5.854 0.00 0.00 +0.077 C BRANCH 78 79 ATOM 79 N LIG 1 0.795 -0.903 4.829 0.00 0.00 -0.330 NA ATOM 80 H LIG 1 0.917 -0.432 3.932 0.00 0.00 +0.118 HD ATOM 81 H LIG 1 -0.026 -1.500 4.738 0.00 0.00 +0.118 HD ENDBRANCH 78 79 ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 48 75 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 37