REMARK Name = BDB012042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.035 -3.239 3.527 0.00 0.00 +0.040 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.971 -2.348 2.832 0.00 0.00 -0.047 A ATOM 3 C LIG 1 -2.061 -2.897 2.137 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -2.922 -2.074 1.410 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -2.698 -0.694 1.365 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -1.631 -0.138 2.077 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -0.780 -0.960 2.814 0.00 0.00 +0.004 A BRANCH 5 8 ATOM 8 C LIG 1 -3.494 0.199 0.488 0.00 0.00 +0.244 C ATOM 9 N LIG 1 -4.818 -0.136 0.284 0.00 0.00 -0.307 N ATOM 10 H LIG 1 -5.255 -0.800 0.911 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -2.967 1.181 -0.024 0.00 0.00 -0.270 OA BRANCH 9 12 ATOM 12 C LIG 1 -5.645 0.729 -0.541 0.00 0.00 +0.093 C ATOM 13 C LIG 1 -6.928 0.057 -1.042 0.00 0.00 +0.131 C ATOM 14 N LIG 1 -7.969 0.422 -0.085 0.00 0.00 -0.287 N ATOM 15 C LIG 1 -9.022 -0.389 0.297 0.00 0.00 +0.237 C ATOM 16 O LIG 1 -9.622 -0.188 1.358 0.00 0.00 -0.274 OA ATOM 17 C LIG 1 -7.488 1.451 0.848 0.00 0.00 +0.164 C ATOM 18 C LIG 1 -6.165 1.931 0.238 0.00 0.00 +0.055 C BRANCH 17 19 ATOM 19 C LIG 1 -8.397 2.688 1.007 0.00 0.00 +0.234 C ATOM 20 N LIG 1 -9.083 3.054 -0.131 0.00 0.00 -0.307 N ATOM 21 H LIG 1 -8.909 2.508 -0.967 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -8.335 3.406 2.001 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 -9.532 4.426 -0.326 0.00 0.00 +0.103 C ATOM 24 C LIG 1 -10.627 4.539 -1.373 0.00 0.00 -0.024 A ATOM 25 C LIG 1 -10.852 5.797 -1.967 0.00 0.00 -0.042 A ATOM 26 C LIG 1 -11.861 5.956 -2.923 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -12.650 4.869 -3.293 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -12.463 3.636 -2.679 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -10.065 6.979 -1.472 0.00 0.00 +0.035 C ATOM 30 C LIG 1 -8.592 6.633 -1.361 0.00 0.00 +0.007 C ATOM 31 C LIG 1 -11.470 3.473 -1.714 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -8.302 5.274 -0.721 0.00 0.00 +0.027 C ENDBRANCH 20 23 ENDBRANCH 17 19 BRANCH 15 33 ATOM 33 C LIG 1 -9.488 -1.530 -0.655 0.00 0.00 +0.164 C BRANCH 33 34 ATOM 34 N LIG 1 -9.944 -2.608 0.226 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -10.675 -2.346 0.881 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -9.069 -3.584 0.660 0.00 0.00 +0.230 C ATOM 37 O LIG 1 -7.917 -3.691 0.241 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 -9.673 -4.532 1.719 0.00 0.00 +0.137 C ATOM 39 C LIG 1 -9.440 -3.942 3.107 0.00 0.00 +0.034 C BRANCH 38 40 ATOM 40 N LIG 1 -9.049 -5.870 1.649 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 -8.033 -5.739 1.602 0.00 0.00 +0.122 HD ATOM 42 C LIG 1 -9.471 -6.604 0.462 0.00 0.00 +0.101 C ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 33 34 BRANCH 33 43 ATOM 43 C LIG 1 -10.608 -1.103 -1.657 0.00 0.00 -0.011 C ATOM 44 C LIG 1 -10.063 -0.084 -2.675 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -11.833 -0.493 -0.946 0.00 0.00 +0.013 C ATOM 46 C LIG 1 -11.076 -2.336 -2.462 0.00 0.00 +0.013 C ENDBRANCH 33 43 ENDBRANCH 15 33 ENDBRANCH 9 12 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 47 ATOM 47 C LIG 1 1.144 -3.760 2.596 0.00 0.00 +0.040 C BRANCH 47 51 ATOM 48 C LIG 1 3.873 -0.654 1.286 0.00 0.00 -0.045 A ATOM 49 C LIG 1 4.086 -1.327 2.495 0.00 0.00 +0.004 A ATOM 50 C LIG 1 3.209 -2.334 2.913 0.00 0.00 +0.004 A ATOM 51 C LIG 1 2.110 -2.697 2.126 0.00 0.00 -0.047 A ATOM 52 C LIG 1 1.900 -2.036 0.910 0.00 0.00 +0.004 A ATOM 53 C LIG 1 2.771 -1.022 0.497 0.00 0.00 +0.004 A BRANCH 48 54 ATOM 54 C LIG 1 4.798 0.448 0.818 0.00 0.00 +0.067 C BRANCH 54 55 ATOM 55 C LIG 1 6.068 0.006 0.066 0.00 0.00 +0.163 C BRANCH 55 56 ATOM 56 C LIG 1 7.129 -0.612 1.019 0.00 0.00 +0.237 C ATOM 57 N LIG 1 8.095 0.196 1.620 0.00 0.00 -0.284 N ATOM 58 C LIG 1 8.125 1.670 1.510 0.00 0.00 +0.167 C ATOM 59 C LIG 1 8.843 2.395 2.668 0.00 0.00 +0.067 C ATOM 60 C LIG 1 10.120 1.715 3.067 0.00 0.00 -0.040 A ATOM 61 C LIG 1 10.139 0.311 3.073 0.00 0.00 -0.027 A ATOM 62 C LIG 1 11.297 -0.360 3.471 0.00 0.00 +0.005 A ATOM 63 C LIG 1 12.433 0.357 3.844 0.00 0.00 +0.000 A ATOM 64 C LIG 1 12.417 1.751 3.825 0.00 0.00 +0.000 A ATOM 65 C LIG 1 11.260 2.430 3.446 0.00 0.00 +0.004 A ATOM 66 C LIG 1 8.906 -0.451 2.661 0.00 0.00 +0.144 C ATOM 67 O LIG 1 7.092 -1.829 1.252 0.00 0.00 -0.274 OA BRANCH 58 68 ATOM 68 C LIG 1 8.534 2.327 0.160 0.00 0.00 +0.237 C ATOM 69 N LIG 1 9.364 1.720 -0.766 0.00 0.00 -0.296 N ATOM 70 C LIG 1 9.444 2.367 -2.074 0.00 0.00 +0.132 C ATOM 71 O LIG 1 8.086 3.466 -0.055 0.00 0.00 -0.274 OA BRANCH 69 72 ATOM 72 C LIG 1 10.374 0.687 -0.479 0.00 0.00 +0.106 C ATOM 73 C LIG 1 11.813 1.179 -0.643 0.00 0.00 -0.024 A ATOM 74 C LIG 1 12.803 0.350 -1.204 0.00 0.00 -0.042 A ATOM 75 C LIG 1 14.125 0.810 -1.306 0.00 0.00 +0.004 A ATOM 76 C LIG 1 14.481 2.066 -0.824 0.00 0.00 +0.000 A ATOM 77 C LIG 1 13.518 2.885 -0.249 0.00 0.00 +0.000 A ATOM 78 C LIG 1 12.477 -1.026 -1.726 0.00 0.00 +0.035 C ATOM 79 C LIG 1 11.212 -1.607 -1.110 0.00 0.00 +0.007 C ATOM 80 C LIG 1 12.199 2.440 -0.149 0.00 0.00 +0.006 A ATOM 81 C LIG 1 10.073 -0.607 -1.257 0.00 0.00 +0.027 C ENDBRANCH 69 72 ENDBRANCH 58 68 ENDBRANCH 55 56 BRANCH 55 83 ATOM 82 C LIG 1 6.486 -1.009 -2.145 0.00 0.00 +0.230 C ATOM 83 N LIG 1 5.783 -1.003 -0.961 0.00 0.00 -0.302 N ATOM 84 H LIG 1 5.492 -1.896 -0.581 0.00 0.00 +0.150 HD ATOM 85 O LIG 1 7.128 -0.033 -2.533 0.00 0.00 -0.274 OA BRANCH 82 86 ATOM 86 C LIG 1 6.365 -2.301 -2.996 0.00 0.00 +0.137 C ATOM 87 C LIG 1 6.758 -3.546 -2.206 0.00 0.00 +0.034 C BRANCH 86 89 ATOM 88 C LIG 1 6.609 -2.388 -5.417 0.00 0.00 +0.101 C ATOM 89 N LIG 1 7.294 -2.192 -4.148 0.00 0.00 -0.309 NA ATOM 90 H LIG 1 7.678 -1.242 -4.135 0.00 0.00 +0.122 HD ENDBRANCH 86 89 ENDBRANCH 82 86 ENDBRANCH 55 83 ENDBRANCH 54 55 ENDBRANCH 48 54 ENDBRANCH 47 51 ENDBRANCH 1 47 TORSDOF 20