REMARK Name = BDB064411 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.050 -0.200 -1.298 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.185 0.408 -1.274 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.422 1.018 -2.041 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 1.288 -1.220 -0.648 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.304 -0.221 -0.558 0.00 0.00 +0.168 C ATOM 6 C LIG 1 -1.759 -1.439 -1.387 0.00 0.00 +0.234 C ATOM 7 O LIG 1 -1.573 -1.515 -2.601 0.00 0.00 -0.274 OA ATOM 8 N LIG 1 -2.583 -2.357 -0.781 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -3.096 -2.755 -1.569 0.00 0.00 +0.150 HD ATOM 10 C LIG 1 -2.069 -3.522 -0.035 0.00 0.00 +0.161 C ATOM 11 C LIG 1 -3.221 -4.478 0.404 0.00 0.00 +0.234 C ATOM 12 O LIG 1 -3.021 -5.655 0.709 0.00 0.00 -0.274 OA ATOM 13 N LIG 1 -4.467 -3.947 0.718 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -4.744 -4.535 1.502 0.00 0.00 +0.150 HD ATOM 15 C LIG 1 -5.528 -4.120 -0.301 0.00 0.00 +0.161 C ATOM 16 C LIG 1 -5.438 -3.049 -1.410 0.00 0.00 +0.234 C ATOM 17 O LIG 1 -4.746 -3.298 -2.410 0.00 0.00 -0.274 OA ATOM 18 N LIG 1 -5.893 -1.780 -1.329 0.00 0.00 -0.302 N ATOM 19 H LIG 1 -5.750 -1.290 -2.212 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 -6.726 -1.049 -0.379 0.00 0.00 +0.160 C ATOM 21 C LIG 1 -5.965 0.108 0.277 0.00 0.00 +0.050 C ATOM 22 C LIG 1 -4.831 -0.387 1.165 0.00 0.00 +0.106 C ATOM 23 N LIG 1 -3.942 0.677 1.596 0.00 0.00 -0.315 N ATOM 24 H LIG 1 -3.988 0.955 2.571 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 -2.776 1.073 1.008 0.00 0.00 +0.215 C ATOM 26 O LIG 1 -1.977 1.719 1.681 0.00 0.00 -0.276 OA ATOM 27 C LIG 1 -2.494 0.742 -0.439 0.00 0.00 +0.127 C BRANCH 20 28 ATOM 28 C LIG 1 -7.897 -0.464 -1.188 0.00 0.00 +0.234 C ATOM 29 N LIG 1 -9.049 -0.279 -0.467 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -9.033 -0.357 0.545 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 -7.786 -0.158 -2.375 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 -10.229 0.385 -1.022 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 C LIG 1 -10.807 1.272 0.104 0.00 0.00 +0.234 C ATOM 34 N LIG 1 -11.752 2.190 -0.295 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -12.230 1.999 -1.171 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -10.444 1.150 1.277 0.00 0.00 -0.274 OA BRANCH 34 37 ATOM 37 C LIG 1 -12.550 2.903 0.703 0.00 0.00 +0.159 C BRANCH 37 38 ATOM 38 C LIG 1 -13.704 1.966 1.093 0.00 0.00 +0.231 C ATOM 39 O LIG 1 -14.221 1.163 0.319 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 -14.185 2.113 2.362 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -13.595 2.481 3.092 0.00 0.00 +0.145 HD ATOM 42 H LIG 1 -14.855 1.415 2.654 0.00 0.00 +0.145 HD ENDBRANCH 37 38 BRANCH 37 43 ATOM 43 C LIG 1 -13.079 4.215 0.111 0.00 0.00 +0.043 C BRANCH 43 44 ATOM 44 C LIG 1 -13.760 5.111 1.147 0.00 0.00 +0.123 C BRANCH 44 45 ATOM 45 C LIG 1 -14.100 6.461 0.576 0.00 0.00 +0.305 C ATOM 46 O LIG 1 -13.814 6.886 -0.529 0.00 0.00 -0.251 OA BRANCH 45 47 ATOM 47 O LIG 1 -14.767 7.228 1.460 0.00 0.00 -0.481 OA ATOM 48 H LIG 1 -14.897 8.084 0.996 0.00 0.00 +0.295 HD ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 37 43 ENDBRANCH 34 37 ENDBRANCH 32 33 BRANCH 32 49 ATOM 49 C LIG 1 -11.283 -0.607 -1.569 0.00 0.00 +0.012 C ATOM 50 C LIG 1 -11.712 -1.653 -0.538 0.00 0.00 +0.009 C ATOM 51 C LIG 1 -10.790 -1.305 -2.841 0.00 0.00 +0.009 C ENDBRANCH 32 49 ENDBRANCH 29 32 ENDBRANCH 20 28 BRANCH 10 52 ATOM 52 C LIG 1 -1.133 -3.196 1.164 0.00 0.00 +0.012 C ATOM 53 C LIG 1 -0.355 -4.427 1.648 0.00 0.00 +0.009 C ATOM 54 C LIG 1 -1.851 -2.551 2.353 0.00 0.00 +0.009 C ENDBRANCH 10 52 BRANCH 15 55 ATOM 55 C LIG 1 -6.908 -4.514 0.288 0.00 0.00 +0.012 C ATOM 56 C LIG 1 -7.227 -3.988 1.693 0.00 0.00 +0.009 C ATOM 57 C LIG 1 -8.068 -4.322 -0.692 0.00 0.00 +0.009 C ENDBRANCH 15 55 ENDBRANCH 2 5 BRANCH 1 58 ATOM 58 C LIG 1 2.125 0.464 -2.196 0.00 0.00 +0.162 C BRANCH 58 59 ATOM 59 N LIG 1 3.405 -0.084 -1.716 0.00 0.00 -0.302 N ATOM 60 H LIG 1 3.439 -1.098 -1.736 0.00 0.00 +0.150 HD ATOM 61 C LIG 1 4.134 0.523 -0.722 0.00 0.00 +0.234 C ATOM 62 O LIG 1 3.985 1.704 -0.406 0.00 0.00 -0.274 OA BRANCH 61 63 ATOM 63 C LIG 1 5.142 -0.426 -0.013 0.00 0.00 +0.159 C BRANCH 63 64 ATOM 64 N LIG 1 6.048 0.347 0.816 0.00 0.00 -0.302 N ATOM 65 H LIG 1 5.701 0.676 1.717 0.00 0.00 +0.150 HD ATOM 66 C LIG 1 7.142 0.988 0.282 0.00 0.00 +0.234 C ATOM 67 O LIG 1 7.520 0.815 -0.877 0.00 0.00 -0.274 OA BRANCH 66 68 ATOM 68 C LIG 1 7.807 2.002 1.239 0.00 0.00 +0.159 C BRANCH 68 69 ATOM 69 N LIG 1 9.087 2.441 0.688 0.00 0.00 -0.302 N ATOM 70 H LIG 1 9.016 2.981 -0.164 0.00 0.00 +0.150 HD ATOM 71 C LIG 1 10.174 1.587 0.767 0.00 0.00 +0.234 C ATOM 72 O LIG 1 10.124 0.531 1.401 0.00 0.00 -0.274 OA BRANCH 71 73 ATOM 73 C LIG 1 11.484 2.073 0.073 0.00 0.00 +0.159 C BRANCH 73 74 ATOM 74 N LIG 1 12.409 0.939 0.078 0.00 0.00 -0.302 N ATOM 75 H LIG 1 12.084 0.123 -0.451 0.00 0.00 +0.150 HD ATOM 76 C LIG 1 13.154 0.656 1.203 0.00 0.00 +0.234 C ATOM 77 O LIG 1 13.379 1.490 2.081 0.00 0.00 -0.274 OA BRANCH 76 78 ATOM 78 C LIG 1 13.694 -0.788 1.285 0.00 0.00 +0.169 C BRANCH 78 79 ATOM 79 N LIG 1 14.719 -0.793 2.332 0.00 0.00 -0.304 N ATOM 80 H LIG 1 14.748 0.021 2.943 0.00 0.00 +0.149 HD ATOM 81 C LIG 1 15.713 -1.735 2.373 0.00 0.00 +0.211 C ATOM 82 O LIG 1 15.842 -2.620 1.531 0.00 0.00 -0.276 OA ATOM 83 C LIG 1 16.667 -1.568 3.525 0.00 0.00 +0.109 C ENDBRANCH 78 79 BRANCH 78 84 ATOM 84 C LIG 1 12.579 -1.775 1.646 0.00 0.00 +0.152 C BRANCH 84 85 ATOM 85 C LIG 1 11.741 -2.128 0.453 0.00 0.00 +0.307 C ATOM 86 O LIG 1 11.803 -1.627 -0.660 0.00 0.00 -0.251 OA BRANCH 85 87 ATOM 87 O LIG 1 10.835 -3.085 0.728 0.00 0.00 -0.481 OA ATOM 88 H LIG 1 10.332 -3.195 -0.111 0.00 0.00 +0.295 HD ENDBRANCH 85 87 ENDBRANCH 84 85 ENDBRANCH 78 84 ENDBRANCH 76 78 ENDBRANCH 73 74 BRANCH 73 89 ATOM 89 C LIG 1 11.254 2.574 -1.356 0.00 0.00 +0.043 C BRANCH 89 90 ATOM 90 C LIG 1 12.551 2.955 -2.069 0.00 0.00 +0.123 C BRANCH 90 91 ATOM 91 C LIG 1 12.272 3.611 -3.397 0.00 0.00 +0.305 C ATOM 92 O LIG 1 11.169 3.929 -3.809 0.00 0.00 -0.251 OA BRANCH 91 93 ATOM 93 O LIG 1 13.398 3.831 -4.107 0.00 0.00 -0.481 OA ATOM 94 H LIG 1 14.211 3.531 -3.660 0.00 0.00 +0.295 HD ENDBRANCH 91 93 ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 73 89 ENDBRANCH 71 73 ENDBRANCH 68 69 BRANCH 68 95 ATOM 95 C LIG 1 6.863 3.186 1.504 0.00 0.00 +0.043 C BRANCH 95 96 ATOM 96 C LIG 1 6.402 3.917 0.242 0.00 0.00 +0.123 C BRANCH 96 97 ATOM 97 C LIG 1 5.200 4.762 0.552 0.00 0.00 +0.305 C ATOM 98 O LIG 1 5.256 5.802 1.193 0.00 0.00 -0.251 OA BRANCH 97 99 ATOM 99 O LIG 1 4.031 4.269 0.079 0.00 0.00 -0.481 OA ATOM 100 H LIG 1 4.070 3.320 -0.201 0.00 0.00 +0.295 HD ENDBRANCH 97 99 ENDBRANCH 96 97 ENDBRANCH 95 96 ENDBRANCH 68 95 ENDBRANCH 66 68 ENDBRANCH 63 64 BRANCH 63 101 ATOM 101 C LIG 1 4.433 -1.533 0.796 0.00 0.00 +0.043 C BRANCH 101 102 ATOM 102 C LIG 1 3.392 -1.064 1.818 0.00 0.00 +0.123 C BRANCH 102 103 ATOM 103 C LIG 1 4.007 -0.562 3.091 0.00 0.00 +0.305 C ATOM 104 O LIG 1 4.778 0.382 3.184 0.00 0.00 -0.251 OA BRANCH 103 105 ATOM 105 O LIG 1 3.605 -1.242 4.177 0.00 0.00 -0.481 OA ATOM 106 H LIG 1 4.052 -0.807 4.935 0.00 0.00 +0.295 HD ENDBRANCH 103 105 ENDBRANCH 102 103 ENDBRANCH 101 102 ENDBRANCH 63 101 ENDBRANCH 61 63 ENDBRANCH 58 59 BRANCH 58 107 ATOM 107 C LIG 1 1.960 0.189 -3.712 0.00 0.00 +0.015 C ATOM 108 C LIG 1 1.847 -1.309 -4.040 0.00 0.00 +0.010 C BRANCH 107 110 ATOM 109 C LIG 1 0.855 2.452 -4.255 0.00 0.00 +0.004 C ATOM 110 C LIG 1 0.804 0.939 -4.406 0.00 0.00 +0.002 C ENDBRANCH 107 110 ENDBRANCH 58 107 ENDBRANCH 1 58 TORSDOF 40