REMARK Name = BDB042352 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.844 -0.260 1.782 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -0.690 -1.049 1.885 0.00 0.00 +0.005 A ATOM 3 C LIG 1 0.574 -0.460 1.963 0.00 0.00 +0.005 A ATOM 4 C LIG 1 0.718 0.933 1.918 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -0.440 1.720 1.814 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -1.707 1.130 1.745 0.00 0.00 +0.005 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -3.195 -0.915 1.690 0.00 0.00 +0.139 C BRANCH 7 9 ATOM 8 C LIG 1 -4.241 -2.503 0.124 0.00 0.00 +0.243 C ATOM 9 N LIG 1 -3.421 -1.418 0.355 0.00 0.00 -0.309 N ATOM 10 H LIG 1 -3.112 -0.844 -0.418 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -4.754 -3.137 1.044 0.00 0.00 -0.273 OA BRANCH 8 14 ATOM 12 N LIG 1 -6.722 -2.019 -1.900 0.00 0.00 -0.296 NA ATOM 13 C LIG 1 -5.269 -1.848 -2.133 0.00 0.00 +0.125 C ATOM 14 C LIG 1 -4.398 -2.877 -1.373 0.00 0.00 +0.217 C ATOM 15 O LIG 1 -4.813 -4.215 -1.652 0.00 0.00 -0.365 OA ATOM 16 C LIG 1 -6.208 -4.404 -1.391 0.00 0.00 +0.176 C ATOM 17 C LIG 1 -7.070 -3.427 -2.201 0.00 0.00 +0.112 C BRANCH 12 18 ATOM 18 C LIG 1 -7.511 -1.085 -2.739 0.00 0.00 +0.104 C BRANCH 18 20 ATOM 19 N LIG 1 -9.764 -1.746 -1.795 0.00 0.00 -0.287 NA ATOM 20 C LIG 1 -8.866 -0.607 -2.115 0.00 0.00 +0.085 C ATOM 21 C LIG 1 -9.528 0.432 -3.074 0.00 0.00 +0.101 C ATOM 22 N LIG 1 -10.127 -0.124 -4.300 0.00 0.00 -0.311 NA ATOM 23 H LIG 1 -9.400 -0.269 -4.999 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 -10.785 -1.421 -4.042 0.00 0.00 +0.065 C ATOM 25 C LIG 1 -12.095 -1.458 -4.828 0.00 0.00 +0.025 C ATOM 26 C LIG 1 -11.032 -1.715 -2.539 0.00 0.00 +0.103 C BRANCH 19 27 ATOM 27 C LIG 1 -9.944 -1.957 -0.344 0.00 0.00 +0.181 C BRANCH 27 37 ATOM 28 C LIG 1 -14.217 1.297 2.206 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -15.019 0.461 3.165 0.00 0.00 +0.253 A ATOM 30 O LIG 1 -15.964 0.911 3.805 0.00 0.00 -0.268 OA ATOM 31 N LIG 1 -14.627 -0.853 3.297 0.00 0.00 -0.324 N ATOM 32 H LIG 1 -15.175 -1.416 3.934 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 -13.565 -1.379 2.619 0.00 0.00 +0.048 A ATOM 34 C LIG 1 -13.104 -2.803 2.704 0.00 0.00 +0.023 C ATOM 35 C LIG 1 -11.954 -2.782 1.658 0.00 0.00 +0.126 C ATOM 36 N LIG 1 -11.824 -1.379 1.198 0.00 0.00 -0.268 N ATOM 37 C LIG 1 -10.840 -0.899 0.339 0.00 0.00 +0.234 C ATOM 38 O LIG 1 -10.669 0.303 0.115 0.00 0.00 -0.274 OA ATOM 39 C LIG 1 -14.201 -3.788 2.287 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -12.577 -3.145 4.101 0.00 0.00 +0.019 C ATOM 41 C LIG 1 -12.824 -0.638 1.789 0.00 0.00 +0.057 A ATOM 42 C LIG 1 -13.153 0.746 1.584 0.00 0.00 +0.034 A BRANCH 28 43 ATOM 43 C LIG 1 -14.634 2.727 2.015 0.00 0.00 +0.075 C BRANCH 43 48 ATOM 44 C LIG 1 -18.485 3.357 -2.320 0.00 0.00 +0.044 C ATOM 45 C LIG 1 -17.490 3.172 -1.212 0.00 0.00 -0.050 A ATOM 46 C LIG 1 -16.122 3.355 -1.444 0.00 0.00 +0.003 A ATOM 47 C LIG 1 -15.200 3.209 -0.404 0.00 0.00 +0.004 A ATOM 48 C LIG 1 -15.632 2.902 0.894 0.00 0.00 -0.043 A ATOM 49 C LIG 1 -17.002 2.731 1.125 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -17.924 2.868 0.084 0.00 0.00 +0.003 A ENDBRANCH 43 48 ENDBRANCH 28 43 ENDBRANCH 27 37 ENDBRANCH 19 27 ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 8 14 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 4 51 ATOM 51 C LIG 1 2.064 1.613 2.023 0.00 0.00 +0.139 C BRANCH 51 52 ATOM 52 N LIG 1 3.174 0.728 1.763 0.00 0.00 -0.309 N ATOM 53 H LIG 1 3.201 0.182 0.904 0.00 0.00 +0.149 HD ATOM 54 C LIG 1 4.299 0.657 2.557 0.00 0.00 +0.243 C ATOM 55 O LIG 1 4.480 1.349 3.553 0.00 0.00 -0.273 OA BRANCH 54 56 ATOM 56 C LIG 1 5.265 -0.466 2.116 0.00 0.00 +0.217 C ATOM 57 O LIG 1 4.913 -0.956 0.803 0.00 0.00 -0.365 OA ATOM 58 C LIG 1 6.057 -1.410 0.084 0.00 0.00 +0.176 C ATOM 59 C LIG 1 7.064 -0.270 -0.138 0.00 0.00 +0.112 C ATOM 60 N LIG 1 7.281 0.590 1.042 0.00 0.00 -0.296 NA ATOM 61 C LIG 1 6.745 -0.033 2.264 0.00 0.00 +0.125 C BRANCH 60 62 ATOM 62 C LIG 1 8.688 1.000 1.203 0.00 0.00 +0.104 C BRANCH 62 63 ATOM 63 C LIG 1 9.216 1.938 0.069 0.00 0.00 +0.085 C ATOM 64 N LIG 1 10.693 2.103 0.216 0.00 0.00 -0.287 NA ATOM 65 C LIG 1 11.009 3.093 1.266 0.00 0.00 +0.103 C ATOM 66 C LIG 1 10.184 4.409 1.307 0.00 0.00 +0.065 C ATOM 67 C LIG 1 10.689 5.474 0.329 0.00 0.00 +0.025 C ATOM 68 N LIG 1 8.735 4.206 1.136 0.00 0.00 -0.311 NA ATOM 69 H LIG 1 8.364 3.780 1.987 0.00 0.00 +0.122 HD ATOM 70 C LIG 1 8.446 3.289 0.018 0.00 0.00 +0.101 C BRANCH 64 71 ATOM 71 C LIG 1 11.358 2.422 -1.065 0.00 0.00 +0.181 C BRANCH 71 72 ATOM 72 C LIG 1 11.238 1.278 -2.076 0.00 0.00 +0.234 C ATOM 73 N LIG 1 11.894 0.074 -1.898 0.00 0.00 -0.268 N ATOM 74 C LIG 1 12.778 -0.406 -0.961 0.00 0.00 +0.057 A ATOM 75 C LIG 1 13.102 -1.682 -1.216 0.00 0.00 +0.048 A ATOM 76 N LIG 1 13.957 -2.393 -0.425 0.00 0.00 -0.324 N ATOM 77 H LIG 1 14.176 -3.360 -0.628 0.00 0.00 +0.169 HD ATOM 78 C LIG 1 14.556 -1.862 0.694 0.00 0.00 +0.253 A ATOM 79 C LIG 1 14.238 -0.424 0.982 0.00 0.00 +0.023 A ATOM 80 O LIG 1 15.290 -2.534 1.408 0.00 0.00 -0.268 OA ATOM 81 C LIG 1 12.415 -2.241 -2.425 0.00 0.00 +0.023 C ATOM 82 C LIG 1 11.443 -3.364 -2.047 0.00 0.00 +0.019 C ATOM 83 C LIG 1 13.403 -2.719 -3.494 0.00 0.00 +0.019 C ATOM 84 C LIG 1 13.374 0.234 0.178 0.00 0.00 +0.034 A ATOM 85 C LIG 1 11.648 -0.986 -2.898 0.00 0.00 +0.126 C ATOM 86 O LIG 1 10.516 1.450 -3.070 0.00 0.00 -0.274 OA BRANCH 79 87 ATOM 87 C LIG 1 14.879 0.194 2.195 0.00 0.00 +0.075 C BRANCH 87 88 ATOM 88 C LIG 1 16.219 0.828 1.893 0.00 0.00 -0.043 A ATOM 89 C LIG 1 17.388 0.057 1.905 0.00 0.00 +0.004 A ATOM 90 C LIG 1 18.622 0.632 1.594 0.00 0.00 +0.003 A ATOM 91 C LIG 1 18.713 1.990 1.276 0.00 0.00 -0.050 A ATOM 92 C LIG 1 20.033 2.596 0.903 0.00 0.00 +0.044 C ATOM 93 C LIG 1 17.545 2.760 1.250 0.00 0.00 +0.003 A ATOM 94 C LIG 1 16.309 2.186 1.560 0.00 0.00 +0.004 A ENDBRANCH 87 88 ENDBRANCH 79 87 ENDBRANCH 71 72 ENDBRANCH 64 71 ENDBRANCH 62 63 ENDBRANCH 60 62 ENDBRANCH 54 56 ENDBRANCH 51 52 ENDBRANCH 4 51 TORSDOF 18