REMARK Name = BDB059855 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 3 -0.887 -1.139 0.350 0.00 0.00 +0.184 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 3 -0.563 0.102 -0.499 0.00 0.00 +0.236 C ATOM 3 N UNK A 3 0.760 0.200 -0.891 0.00 0.00 -0.302 N ATOM 4 H UNK A 3 1.408 -0.537 -0.624 0.00 0.00 +0.150 HD ATOM 5 O UNK A 3 -1.381 0.992 -0.733 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C UNK A 3 1.264 1.338 -1.669 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C UNK A 3 2.522 0.907 -2.447 0.00 0.00 +0.234 C ATOM 8 N UNK A 3 2.396 0.112 -3.554 0.00 0.00 -0.302 N ATOM 9 H UNK A 3 3.285 -0.117 -3.983 0.00 0.00 +0.150 HD ATOM 10 O UNK A 3 3.658 1.197 -2.068 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C UNK A 3 1.244 -0.743 -3.893 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C UNK A 3 1.251 -1.934 -2.912 0.00 0.00 +0.231 C ATOM 13 O UNK A 3 0.227 -2.490 -2.519 0.00 0.00 -0.274 OA ATOM 14 N UNK A 3 2.481 -2.404 -2.539 0.00 0.00 -0.328 N ATOM 15 H UNK A 3 2.473 -3.030 -1.733 0.00 0.00 +0.145 HD ATOM 16 H UNK A 3 3.278 -1.781 -2.573 0.00 0.00 +0.145 HD ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C UNK A 3 1.335 -1.179 -5.366 0.00 0.00 +0.032 C BRANCH 17 18 ATOM 18 C UNK A 3 0.270 -2.206 -5.787 0.00 0.00 +0.004 C BRANCH 18 19 ATOM 19 C UNK A 3 0.724 -3.651 -5.540 0.00 0.00 +0.019 C BRANCH 19 20 ATOM 20 C UNK A 3 -0.400 -4.556 -5.033 0.00 0.00 +0.103 C BRANCH 20 21 ATOM 21 N UNK A 3 0.153 -5.619 -4.198 0.00 0.00 -0.326 N ATOM 22 H UNK A 3 0.954 -5.360 -3.645 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C UNK A 3 -0.349 -6.867 -3.975 0.00 0.00 +0.135 C ATOM 24 S UNK A 3 -1.580 -7.587 -4.839 0.00 0.00 -0.019 S BRANCH 23 25 ATOM 25 N UNK A 3 0.293 -7.617 -3.025 0.00 0.00 -0.297 N ATOM 26 H UNK A 3 0.133 -8.614 -3.137 0.00 0.00 +0.154 HD BRANCH 25 27 ATOM 27 C UNK A 3 1.055 -7.232 -1.904 0.00 0.00 +0.033 A ATOM 28 C UNK A 3 0.932 -5.988 -1.280 0.00 0.00 +0.038 A ATOM 29 C UNK A 3 1.712 -5.693 -0.154 0.00 0.00 +0.068 A ATOM 30 C UNK A 3 2.641 -6.616 0.353 0.00 0.00 -0.002 A ATOM 31 C UNK A 3 2.737 -7.871 -0.261 0.00 0.00 +0.011 A ATOM 32 C UNK A 3 1.931 -8.182 -1.364 0.00 0.00 +0.024 A BRANCH 30 33 ATOM 33 C UNK A 3 3.538 -6.275 1.490 0.00 0.00 +0.004 A ATOM 34 C UNK A 3 4.779 -5.476 1.298 0.00 0.00 +0.026 A ATOM 35 C UNK A 3 5.515 -5.074 2.412 0.00 0.00 +0.140 A ATOM 36 C UNK A 3 6.664 -4.293 2.273 0.00 0.00 +0.092 A ATOM 37 C UNK A 3 7.094 -3.923 1.007 0.00 0.00 +0.120 A ATOM 38 C UNK A 3 6.392 -4.321 -0.123 0.00 0.00 +0.046 A ATOM 39 O UNK A 3 5.167 -5.419 3.689 0.00 0.00 -0.455 OA ATOM 40 C UNK A 3 4.057 -6.226 3.894 0.00 0.00 +0.140 A ATOM 41 C UNK A 3 3.769 -6.597 5.149 0.00 0.00 +0.097 A ATOM 42 C UNK A 3 2.585 -7.427 5.448 0.00 0.00 +0.183 A ATOM 43 O UNK A 3 2.335 -7.791 6.589 0.00 0.00 -0.288 OA ATOM 44 C UNK A 3 1.705 -7.794 4.319 0.00 0.00 +0.051 A ATOM 45 C UNK A 3 2.000 -7.412 3.070 0.00 0.00 +0.016 A ATOM 46 C UNK A 3 5.236 -5.095 0.025 0.00 0.00 +0.016 A ATOM 47 C UNK A 3 3.210 -6.634 2.761 0.00 0.00 +0.026 A BRANCH 37 48 ATOM 48 O UNK A 3 8.221 -3.163 0.912 0.00 0.00 -0.507 OA ATOM 49 H UNK A 3 8.508 -3.136 -0.016 0.00 0.00 +0.292 HD ENDBRANCH 37 48 ENDBRANCH 30 33 BRANCH 29 50 ATOM 50 C UNK A 3 1.560 -4.373 0.471 0.00 0.00 +0.337 C ATOM 51 O UNK A 3 1.994 -3.329 0.017 0.00 0.00 -0.245 OA BRANCH 50 52 ATOM 52 O UNK A 3 0.852 -4.486 1.604 0.00 0.00 -0.477 OA ATOM 53 H UNK A 3 0.874 -3.611 2.074 0.00 0.00 +0.295 HD ENDBRANCH 50 52 ENDBRANCH 29 50 ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 54 ATOM 54 C UNK A 3 1.552 2.511 -0.716 0.00 0.00 +0.043 C BRANCH 54 55 ATOM 55 C UNK A 3 1.980 3.797 -1.420 0.00 0.00 +0.123 C BRANCH 55 56 ATOM 56 C UNK A 3 3.446 4.076 -1.252 0.00 0.00 +0.305 C ATOM 57 O UNK A 3 4.049 4.112 -0.189 0.00 0.00 -0.251 OA BRANCH 56 58 ATOM 58 O UNK A 3 4.060 4.323 -2.421 0.00 0.00 -0.481 OA ATOM 59 H UNK A 3 5.013 4.401 -2.211 0.00 0.00 +0.295 HD ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 6 54 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 61 ATOM 60 C UNK A 2 0.386 -0.995 2.427 0.00 0.00 +0.234 C ATOM 61 N UNK A 3 -0.835 -0.829 1.797 0.00 0.00 -0.301 N ATOM 62 H UNK A 3 -1.451 -1.530 2.210 0.00 0.00 +0.150 HD ATOM 63 O UNK A 2 0.772 -2.138 2.679 0.00 0.00 -0.274 OA BRANCH 60 64 ATOM 64 C UNK A 2 1.260 0.275 2.559 0.00 0.00 +0.159 C BRANCH 64 66 ATOM 65 C UNK A 1 -0.273 1.562 4.029 0.00 0.00 +0.234 C ATOM 66 N UNK A 2 0.444 1.451 2.851 0.00 0.00 -0.302 N ATOM 67 H UNK A 2 0.083 1.985 2.065 0.00 0.00 +0.150 HD ATOM 68 O UNK A 1 -0.108 0.785 4.965 0.00 0.00 -0.274 OA BRANCH 65 69 ATOM 69 C UNK A 1 -1.173 2.820 4.112 0.00 0.00 +0.162 C BRANCH 69 70 ATOM 70 C UNK A 1 -2.035 2.937 5.380 0.00 0.00 +0.018 C ATOM 71 C UNK A 1 -1.239 3.165 6.669 0.00 0.00 +0.006 C ATOM 72 C UNK A 1 -2.214 2.741 7.753 0.00 0.00 +0.000 C ATOM 73 C UNK A 1 -2.852 1.488 7.174 0.00 0.00 +0.000 C ATOM 74 C UNK A 1 -2.968 1.749 5.673 0.00 0.00 +0.006 C ENDBRANCH 69 70 BRANCH 69 76 ATOM 75 C UNK A 1 -1.643 3.664 1.807 0.00 0.00 +0.234 C ATOM 76 N UNK A 1 -2.026 2.965 2.927 0.00 0.00 -0.302 N ATOM 77 H UNK A 1 -2.880 2.424 2.915 0.00 0.00 +0.150 HD ATOM 78 O UNK A 1 -0.465 4.019 1.684 0.00 0.00 -0.274 OA BRANCH 75 79 ATOM 79 C UNK A 1 -2.744 4.006 0.761 0.00 0.00 +0.159 C BRANCH 79 80 ATOM 80 N UNK A 1 -2.229 3.725 -0.574 0.00 0.00 -0.302 N ATOM 81 H UNK A 1 -2.228 2.765 -0.917 0.00 0.00 +0.150 HD ATOM 82 C UNK A 1 -1.860 4.731 -1.445 0.00 0.00 +0.234 C ATOM 83 O UNK A 1 -1.698 5.893 -1.077 0.00 0.00 -0.274 OA BRANCH 82 84 ATOM 84 C UNK A 1 -1.515 4.235 -2.864 0.00 0.00 +0.163 C BRANCH 84 85 ATOM 85 N UNK A 1 -2.408 3.166 -3.324 0.00 0.00 -0.302 N ATOM 86 H UNK A 1 -1.981 2.464 -3.929 0.00 0.00 +0.150 HD ATOM 87 C UNK A 1 -3.735 3.435 -3.624 0.00 0.00 +0.234 C ATOM 88 O UNK A 1 -4.272 4.482 -3.280 0.00 0.00 -0.274 OA BRANCH 87 89 ATOM 89 C UNK A 1 -4.400 2.386 -4.553 0.00 0.00 +0.163 C BRANCH 89 90 ATOM 90 N UNK A 1 -4.245 1.009 -4.072 0.00 0.00 -0.304 N ATOM 91 H UNK A 1 -4.963 0.661 -3.445 0.00 0.00 +0.149 HD ATOM 92 C UNK A 0 -3.090 0.286 -4.205 0.00 0.00 +0.211 C ATOM 93 O UNK A 0 -2.061 0.739 -4.698 0.00 0.00 -0.276 OA ATOM 94 C UNK A 0 -3.192 -1.122 -3.696 0.00 0.00 +0.109 C ENDBRANCH 89 90 BRANCH 89 95 ATOM 95 C UNK A 1 -5.871 2.728 -4.879 0.00 0.00 +0.067 C BRANCH 95 96 ATOM 96 C UNK A 1 -6.886 2.315 -3.834 0.00 0.00 -0.045 A ATOM 97 C UNK A 1 -7.116 3.104 -2.699 0.00 0.00 +0.004 A ATOM 98 C UNK A 1 -8.044 2.707 -1.735 0.00 0.00 +0.000 A ATOM 99 C UNK A 1 -8.752 1.518 -1.892 0.00 0.00 +0.000 A ATOM 100 C UNK A 1 -8.541 0.730 -3.022 0.00 0.00 +0.000 A ATOM 101 C UNK A 1 -7.614 1.125 -3.988 0.00 0.00 +0.004 A ENDBRANCH 95 96 ENDBRANCH 89 95 ENDBRANCH 87 89 ENDBRANCH 84 85 BRANCH 84 102 ATOM 102 C UNK A 1 -1.363 5.411 -3.848 0.00 0.00 +0.067 C BRANCH 102 103 ATOM 103 C UNK A 1 -0.863 4.976 -5.209 0.00 0.00 -0.045 A ATOM 104 C UNK A 1 0.491 4.679 -5.411 0.00 0.00 +0.004 A ATOM 105 C UNK A 1 0.941 4.244 -6.658 0.00 0.00 +0.000 A ATOM 106 C UNK A 1 0.042 4.100 -7.713 0.00 0.00 +0.000 A ATOM 107 C UNK A 1 -1.305 4.404 -7.527 0.00 0.00 +0.000 A ATOM 108 C UNK A 1 -1.756 4.842 -6.281 0.00 0.00 +0.004 A ENDBRANCH 102 103 ENDBRANCH 84 102 ENDBRANCH 82 84 ENDBRANCH 79 80 BRANCH 79 110 ATOM 109 C UNK A 1 -4.980 3.973 1.983 0.00 0.00 +0.006 C ATOM 110 C UNK A 1 -4.107 3.318 0.917 0.00 0.00 +0.028 C ENDBRANCH 79 110 ENDBRANCH 75 79 ENDBRANCH 69 76 ENDBRANCH 65 69 ENDBRANCH 64 66 BRANCH 64 111 ATOM 111 C UNK A 2 2.470 0.074 3.489 0.00 0.00 +0.032 C BRANCH 111 112 ATOM 112 C UNK A 2 3.593 1.097 3.273 0.00 0.00 +0.000 C BRANCH 112 113 ATOM 113 C UNK A 2 3.353 2.473 3.917 0.00 0.00 -0.018 C BRANCH 113 114 ATOM 114 C UNK A 2 3.415 3.589 2.871 0.00 0.00 -0.076 C BRANCH 114 115 ATOM 115 N UNK A 2 3.338 5.011 3.459 0.00 0.00 +0.374 N ATOM 116 C UNK A 2 3.441 5.988 2.280 0.00 0.00 -0.093 C ATOM 117 C UNK A 2 2.012 5.261 4.152 0.00 0.00 -0.093 C ATOM 118 C UNK A 2 4.488 5.289 4.412 0.00 0.00 -0.093 C ENDBRANCH 114 115 ENDBRANCH 113 114 ENDBRANCH 112 113 ENDBRANCH 111 112 ENDBRANCH 64 111 ENDBRANCH 60 64 ENDBRANCH 1 61 BRANCH 1 119 ATOM 119 C UNK A 3 -2.284 -1.656 -0.006 0.00 0.00 +0.187 C BRANCH 119 120 ATOM 120 O UNK A 3 -2.647 -2.692 0.909 0.00 0.00 -0.393 OA ATOM 121 H UNK A 3 -2.361 -3.544 0.527 0.00 0.00 +0.209 HD ENDBRANCH 119 120 ENDBRANCH 1 119 TORSDOF 45