REMARK Name = BDB055900 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.108 1.074 -0.318 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -0.733 0.678 -1.609 0.00 0.00 +0.004 A ATOM 3 C LIG 1 0.615 0.548 -1.949 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.613 0.803 -1.003 0.00 0.00 -0.039 A ATOM 5 C LIG 1 1.239 1.181 0.294 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.110 1.318 0.632 0.00 0.00 +0.004 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 3.072 0.652 -1.368 0.00 0.00 +0.131 C BRANCH 7 8 ATOM 8 C LIG 1 3.610 -0.766 -1.195 0.00 0.00 +0.220 C ATOM 9 N LIG 1 4.956 -0.920 -0.826 0.00 0.00 -0.299 N ATOM 10 C LIG 1 5.931 0.181 -0.835 0.00 0.00 +0.139 C ATOM 11 C LIG 1 6.020 0.866 0.534 0.00 0.00 +0.176 C ATOM 12 C LIG 1 7.348 0.541 1.231 0.00 0.00 +0.238 C ATOM 13 O LIG 1 8.253 1.385 1.287 0.00 0.00 -0.273 OA ATOM 14 N LIG 1 7.532 -0.709 1.768 0.00 0.00 -0.285 N ATOM 15 C LIG 1 6.666 -1.892 1.633 0.00 0.00 +0.078 C ATOM 16 C LIG 1 7.260 -2.894 2.643 0.00 0.00 +0.025 C ATOM 17 C LIG 1 7.979 -2.018 3.661 0.00 0.00 +0.034 C ATOM 18 C LIG 1 6.702 -2.480 0.213 0.00 0.00 +0.041 C ATOM 19 C LIG 1 8.570 -0.918 2.788 0.00 0.00 +0.162 C ATOM 20 C LIG 1 5.416 -2.287 -0.591 0.00 0.00 +0.109 C ATOM 21 O LIG 1 2.896 -1.754 -1.396 0.00 0.00 -0.275 OA BRANCH 11 22 ATOM 22 N LIG 1 5.973 2.330 0.398 0.00 0.00 -0.301 N ATOM 23 H LIG 1 6.849 2.742 0.089 0.00 0.00 +0.150 HD ATOM 24 C LIG 1 5.224 3.084 1.280 0.00 0.00 +0.230 C ATOM 25 O LIG 1 4.388 2.566 2.022 0.00 0.00 -0.274 OA BRANCH 24 26 ATOM 26 C LIG 1 5.416 4.625 1.208 0.00 0.00 +0.137 C ATOM 27 C LIG 1 6.832 5.086 0.866 0.00 0.00 +0.034 C BRANCH 26 28 ATOM 28 N LIG 1 4.907 5.253 2.454 0.00 0.00 -0.309 NA ATOM 29 H LIG 1 4.003 4.813 2.654 0.00 0.00 +0.122 HD ATOM 30 C LIG 1 5.765 5.040 3.616 0.00 0.00 +0.101 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 11 22 BRANCH 19 31 ATOM 31 C LIG 1 9.951 -1.302 2.202 0.00 0.00 +0.234 C ATOM 32 N LIG 1 10.250 -0.683 1.006 0.00 0.00 -0.303 N ATOM 33 H LIG 1 9.738 0.179 0.840 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 10.755 -2.003 2.810 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 11.572 -0.764 0.406 0.00 0.00 +0.134 C BRANCH 35 36 ATOM 36 C LIG 1 11.721 0.387 -0.587 0.00 0.00 -0.023 A ATOM 37 C LIG 1 11.121 0.343 -1.857 0.00 0.00 +0.006 A ATOM 38 C LIG 1 11.238 1.419 -2.738 0.00 0.00 +0.000 A ATOM 39 C LIG 1 11.942 2.558 -2.356 0.00 0.00 +0.000 A ATOM 40 C LIG 1 12.526 2.626 -1.093 0.00 0.00 +0.000 A ATOM 41 C LIG 1 12.415 1.549 -0.212 0.00 0.00 +0.006 A ENDBRANCH 35 36 BRANCH 35 42 ATOM 42 C LIG 1 11.894 -2.127 -0.209 0.00 0.00 -0.023 A ATOM 43 C LIG 1 10.899 -3.038 -0.603 0.00 0.00 +0.006 A ATOM 44 C LIG 1 11.236 -4.269 -1.171 0.00 0.00 +0.000 A ATOM 45 C LIG 1 12.572 -4.607 -1.361 0.00 0.00 +0.000 A ATOM 46 C LIG 1 13.573 -3.713 -0.989 0.00 0.00 +0.000 A ATOM 47 C LIG 1 13.238 -2.482 -0.421 0.00 0.00 +0.006 A ENDBRANCH 35 42 ENDBRANCH 32 35 ENDBRANCH 19 31 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 48 ATOM 48 C LIG 1 -2.571 1.215 0.033 0.00 0.00 +0.131 C BRANCH 48 59 ATOM 49 C LIG 1 -6.765 0.539 -1.170 0.00 0.00 +0.176 C ATOM 50 C LIG 1 -7.207 -0.324 -2.364 0.00 0.00 +0.238 C ATOM 51 O LIG 1 -7.257 0.108 -3.513 0.00 0.00 -0.273 OA ATOM 52 N LIG 1 -7.412 -1.672 -2.053 0.00 0.00 -0.285 N ATOM 53 C LIG 1 -6.315 -2.550 -2.465 0.00 0.00 +0.078 C ATOM 54 C LIG 1 -6.882 -3.929 -2.164 0.00 0.00 +0.025 C ATOM 55 C LIG 1 -8.318 -3.806 -2.668 0.00 0.00 +0.034 C ATOM 56 C LIG 1 -4.918 -2.306 -1.893 0.00 0.00 +0.041 C ATOM 57 C LIG 1 -4.872 -1.814 -0.452 0.00 0.00 +0.109 C ATOM 58 N LIG 1 -4.478 -0.396 -0.356 0.00 0.00 -0.299 N ATOM 59 C LIG 1 -3.248 -0.135 0.268 0.00 0.00 +0.220 C ATOM 60 O LIG 1 -2.712 -0.977 0.995 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -8.621 -2.294 -2.641 0.00 0.00 +0.162 C ATOM 62 C LIG 1 -5.226 0.642 -1.110 0.00 0.00 +0.139 C BRANCH 49 64 ATOM 63 C LIG 1 -7.212 0.968 1.206 0.00 0.00 +0.230 C ATOM 64 N LIG 1 -7.352 0.131 0.112 0.00 0.00 -0.301 N ATOM 65 H LIG 1 -7.433 -0.863 0.289 0.00 0.00 +0.150 HD ATOM 66 O LIG 1 -6.937 2.161 1.081 0.00 0.00 -0.274 OA BRANCH 63 67 ATOM 67 C LIG 1 -7.425 0.286 2.579 0.00 0.00 +0.137 C ATOM 68 C LIG 1 -8.905 0.001 2.784 0.00 0.00 +0.034 C BRANCH 67 70 ATOM 69 C LIG 1 -5.498 1.116 3.806 0.00 0.00 +0.101 C ATOM 70 N LIG 1 -6.951 1.159 3.672 0.00 0.00 -0.309 NA ATOM 71 H LIG 1 -7.219 2.120 3.439 0.00 0.00 +0.122 HD ENDBRANCH 67 70 ENDBRANCH 63 67 ENDBRANCH 49 64 BRANCH 61 72 ATOM 72 C LIG 1 -10.007 -2.035 -2.021 0.00 0.00 +0.234 C ATOM 73 N LIG 1 -10.122 -0.927 -1.221 0.00 0.00 -0.303 N ATOM 74 H LIG 1 -9.304 -0.388 -0.993 0.00 0.00 +0.150 HD ATOM 75 O LIG 1 -10.977 -2.728 -2.329 0.00 0.00 -0.274 OA BRANCH 73 76 ATOM 76 C LIG 1 -11.417 -0.332 -0.898 0.00 0.00 +0.134 C BRANCH 76 77 ATOM 77 C LIG 1 -11.344 1.142 -1.298 0.00 0.00 -0.023 A ATOM 78 C LIG 1 -12.107 1.615 -2.376 0.00 0.00 +0.006 A ATOM 79 C LIG 1 -12.012 2.946 -2.787 0.00 0.00 +0.000 A ATOM 80 C LIG 1 -11.153 3.823 -2.130 0.00 0.00 +0.000 A ATOM 81 C LIG 1 -10.389 3.371 -1.057 0.00 0.00 +0.000 A ATOM 82 C LIG 1 -10.482 2.042 -0.645 0.00 0.00 +0.006 A ENDBRANCH 76 77 BRANCH 76 83 ATOM 83 C LIG 1 -11.847 -0.636 0.538 0.00 0.00 -0.023 A ATOM 84 C LIG 1 -11.717 -1.944 1.046 0.00 0.00 +0.006 A ATOM 85 C LIG 1 -12.134 -2.267 2.340 0.00 0.00 +0.000 A ATOM 86 C LIG 1 -12.711 -1.292 3.148 0.00 0.00 +0.000 A ATOM 87 C LIG 1 -12.881 -0.002 2.659 0.00 0.00 +0.000 A ATOM 88 C LIG 1 -12.467 0.319 1.362 0.00 0.00 +0.006 A ENDBRANCH 76 83 ENDBRANCH 73 76 ENDBRANCH 61 72 ENDBRANCH 48 59 ENDBRANCH 1 48 TORSDOF 18