REMARK Name = BDB060232 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.147 -2.394 0.459 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.812 -2.350 0.143 0.00 0.00 -0.300 N ATOM 3 H LIG 1 0.490 -2.485 -0.814 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 2.552 -2.271 1.611 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 3.080 -2.629 -0.749 0.00 0.00 +0.163 C BRANCH 5 7 ATOM 6 C LIG 1 4.754 -0.830 -0.441 0.00 0.00 +0.234 C ATOM 7 N LIG 1 4.431 -2.165 -0.440 0.00 0.00 -0.302 N ATOM 8 H LIG 1 5.046 -2.804 0.061 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 3.996 0.041 -0.873 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 6.157 -0.488 0.101 0.00 0.00 +0.159 C BRANCH 10 12 ATOM 11 C LIG 1 7.807 1.130 -0.805 0.00 0.00 +0.234 C ATOM 12 N LIG 1 6.502 0.793 -0.532 0.00 0.00 -0.302 N ATOM 13 H LIG 1 5.795 1.522 -0.470 0.00 0.00 +0.150 HD ATOM 14 O LIG 1 8.755 0.377 -0.594 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 C LIG 1 7.967 2.475 -1.530 0.00 0.00 +0.169 C BRANCH 15 17 ATOM 16 C LIG 1 9.707 3.546 -0.181 0.00 0.00 +0.234 C ATOM 17 N LIG 1 9.356 2.901 -1.354 0.00 0.00 -0.302 N ATOM 18 H LIG 1 10.064 2.307 -1.765 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 8.871 3.924 0.641 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 11.228 3.683 0.070 0.00 0.00 +0.159 C BRANCH 20 23 ATOM 21 C LIG 1 11.533 6.935 1.962 0.00 0.00 +0.109 C ATOM 22 C LIG 1 11.691 5.981 0.812 0.00 0.00 +0.211 C ATOM 23 N LIG 1 11.389 4.676 1.128 0.00 0.00 -0.304 N ATOM 24 H LIG 1 10.763 4.553 1.917 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 12.049 6.350 -0.300 0.00 0.00 -0.276 OA ENDBRANCH 20 23 BRANCH 20 26 ATOM 26 C LIG 1 11.805 2.324 0.498 0.00 0.00 +0.034 C BRANCH 26 27 ATOM 27 C LIG 1 13.297 2.342 0.882 0.00 0.00 -0.015 C ATOM 28 C LIG 1 13.732 0.946 1.339 0.00 0.00 +0.007 C ATOM 29 C LIG 1 14.191 2.811 -0.267 0.00 0.00 +0.007 C ENDBRANCH 26 27 ENDBRANCH 20 26 ENDBRANCH 16 20 ENDBRANCH 15 17 BRANCH 15 30 ATOM 30 C LIG 1 7.602 2.251 -2.995 0.00 0.00 +0.152 C BRANCH 30 31 ATOM 31 C LIG 1 6.357 3.017 -3.321 0.00 0.00 +0.307 C ATOM 32 O LIG 1 6.378 4.131 -3.829 0.00 0.00 -0.251 OA BRANCH 31 33 ATOM 33 O LIG 1 5.209 2.384 -3.005 0.00 0.00 -0.481 OA ATOM 34 H LIG 1 5.269 1.472 -2.648 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 15 30 ENDBRANCH 11 15 ENDBRANCH 10 12 BRANCH 10 35 ATOM 35 C LIG 1 6.274 -0.349 1.629 0.00 0.00 +0.043 C BRANCH 35 36 ATOM 36 C LIG 1 5.773 -1.490 2.516 0.00 0.00 +0.123 C BRANCH 36 37 ATOM 37 C LIG 1 6.318 -2.845 2.173 0.00 0.00 +0.305 C ATOM 38 O LIG 1 6.718 -3.191 1.072 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 6.231 -3.715 3.188 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 6.475 -4.590 2.809 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 10 35 ENDBRANCH 6 10 ENDBRANCH 5 7 BRANCH 5 41 ATOM 41 C LIG 1 3.039 -4.104 -1.201 0.00 0.00 +0.067 C BRANCH 41 42 ATOM 42 C LIG 1 3.654 -5.080 -0.218 0.00 0.00 -0.045 A ATOM 43 C LIG 1 4.990 -5.483 -0.358 0.00 0.00 +0.012 A ATOM 44 C LIG 1 5.607 -6.306 0.599 0.00 0.00 -0.018 A ATOM 45 C LIG 1 4.857 -6.761 1.706 0.00 0.00 -0.018 A ATOM 46 C LIG 1 5.485 -7.553 2.680 0.00 0.00 +0.008 A ATOM 47 C LIG 1 6.835 -7.888 2.568 0.00 0.00 +0.001 A ATOM 48 C LIG 1 7.571 -7.443 1.474 0.00 0.00 +0.001 A ATOM 49 C LIG 1 3.507 -6.394 1.819 0.00 0.00 +0.009 A ATOM 50 C LIG 1 6.963 -6.657 0.495 0.00 0.00 +0.008 A ATOM 51 C LIG 1 2.916 -5.560 0.871 0.00 0.00 +0.004 A ENDBRANCH 41 42 ENDBRANCH 5 41 ENDBRANCH 1 5 BRANCH 2 52 ATOM 52 C LIG 1 -0.234 -2.117 1.142 0.00 0.00 +0.187 C BRANCH 52 53 ATOM 53 C LIG 1 -1.590 -2.425 0.467 0.00 0.00 +0.236 C ATOM 54 N LIG 1 -2.692 -2.255 1.276 0.00 0.00 -0.305 N ATOM 55 H LIG 1 -2.554 -1.613 2.060 0.00 0.00 +0.149 HD ATOM 56 O LIG 1 -1.659 -2.842 -0.691 0.00 0.00 -0.274 OA BRANCH 54 57 ATOM 57 C LIG 1 -4.036 -2.356 0.738 0.00 0.00 +0.200 C BRANCH 57 58 ATOM 58 C LIG 1 -4.481 -1.048 0.076 0.00 0.00 +0.231 C ATOM 59 N LIG 1 -5.726 -1.112 -0.502 0.00 0.00 -0.303 N ATOM 60 H LIG 1 -6.345 -1.897 -0.306 0.00 0.00 +0.149 HD ATOM 61 O LIG 1 -3.796 -0.027 0.052 0.00 0.00 -0.274 OA BRANCH 59 62 ATOM 62 C LIG 1 -6.332 0.030 -1.174 0.00 0.00 +0.159 C BRANCH 62 63 ATOM 63 C LIG 1 -7.874 -0.091 -1.077 0.00 0.00 +0.234 C ATOM 64 N LIG 1 -8.566 0.879 -1.771 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -8.053 1.747 -1.862 0.00 0.00 +0.150 HD ATOM 66 O LIG 1 -8.395 -0.954 -0.378 0.00 0.00 -0.274 OA BRANCH 64 67 ATOM 67 C LIG 1 -10.019 1.083 -1.659 0.00 0.00 +0.163 C BRANCH 67 68 ATOM 68 C LIG 1 -10.376 1.791 -0.331 0.00 0.00 +0.234 C ATOM 69 N LIG 1 -11.632 2.369 -0.295 0.00 0.00 -0.302 N ATOM 70 H LIG 1 -12.370 1.952 -0.856 0.00 0.00 +0.150 HD ATOM 71 O LIG 1 -9.554 1.974 0.567 0.00 0.00 -0.274 OA BRANCH 69 72 ATOM 72 C LIG 1 -12.079 3.108 0.885 0.00 0.00 +0.159 C BRANCH 72 73 ATOM 73 C LIG 1 -13.077 2.209 1.632 0.00 0.00 +0.231 C ATOM 74 O LIG 1 -13.893 1.493 1.056 0.00 0.00 -0.274 OA ATOM 75 N LIG 1 -13.063 2.303 2.993 0.00 0.00 -0.328 N ATOM 76 H LIG 1 -13.664 1.650 3.483 0.00 0.00 +0.145 HD ATOM 77 H LIG 1 -12.212 2.571 3.472 0.00 0.00 +0.145 HD ENDBRANCH 72 73 BRANCH 72 78 ATOM 78 C LIG 1 -12.793 4.419 0.505 0.00 0.00 +0.034 C BRANCH 78 79 ATOM 79 C LIG 1 -11.849 5.623 0.294 0.00 0.00 -0.015 C ATOM 80 C LIG 1 -12.672 6.899 0.084 0.00 0.00 +0.007 C ATOM 81 C LIG 1 -10.899 5.435 -0.888 0.00 0.00 +0.007 C ENDBRANCH 78 79 ENDBRANCH 72 78 ENDBRANCH 69 72 ENDBRANCH 67 68 BRANCH 67 82 ATOM 82 C LIG 1 -10.941 -0.051 -2.156 0.00 0.00 +0.067 C BRANCH 82 83 ATOM 83 C LIG 1 -11.174 -1.284 -1.319 0.00 0.00 -0.045 A ATOM 84 C LIG 1 -11.974 -1.250 -0.169 0.00 0.00 +0.004 A ATOM 85 C LIG 1 -12.221 -2.414 0.564 0.00 0.00 +0.000 A ATOM 86 C LIG 1 -11.673 -3.628 0.155 0.00 0.00 +0.000 A ATOM 87 C LIG 1 -10.875 -3.678 -0.985 0.00 0.00 +0.000 A ATOM 88 C LIG 1 -10.633 -2.516 -1.721 0.00 0.00 +0.004 A ENDBRANCH 82 83 ENDBRANCH 67 82 ENDBRANCH 64 67 ENDBRANCH 62 63 BRANCH 62 89 ATOM 89 C LIG 1 -5.775 0.211 -2.600 0.00 0.00 +0.043 C BRANCH 89 90 ATOM 90 C LIG 1 -5.661 -1.063 -3.440 0.00 0.00 +0.123 C BRANCH 90 91 ATOM 91 C LIG 1 -6.992 -1.698 -3.735 0.00 0.00 +0.305 C ATOM 92 O LIG 1 -7.419 -2.684 -3.157 0.00 0.00 -0.251 OA BRANCH 91 93 ATOM 93 O LIG 1 -7.690 -1.057 -4.699 0.00 0.00 -0.481 OA ATOM 94 H LIG 1 -7.205 -0.324 -5.121 0.00 0.00 +0.295 HD ENDBRANCH 91 93 ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 62 89 ENDBRANCH 59 62 ENDBRANCH 57 58 ENDBRANCH 54 57 ENDBRANCH 52 53 BRANCH 52 95 ATOM 95 C LIG 1 -0.170 -0.698 1.758 0.00 0.00 +0.141 C ATOM 96 C LIG 1 -0.303 0.425 0.735 0.00 0.00 +0.040 C BRANCH 95 97 ATOM 97 O LIG 1 -1.180 -0.542 2.767 0.00 0.00 -0.390 OA ATOM 98 H LIG 1 -1.046 0.344 3.158 0.00 0.00 +0.210 HD ENDBRANCH 95 97 ENDBRANCH 52 95 ENDBRANCH 2 52 TORSDOF 39