REMARK Name = BDB044354 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.550 -0.277 -1.776 0.00 0.00 +0.163 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.049 -2.213 -1.857 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.279 -2.659 -2.347 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.839 -0.971 -1.312 0.00 0.00 +0.234 C ATOM 5 O LIG 1 2.626 -0.424 -0.541 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.238 -3.053 -1.580 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.077 -3.698 -0.167 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 2.224 -4.851 -0.263 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 1.921 -5.063 0.638 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.375 -4.100 0.534 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 6.584 -3.230 1.010 0.00 0.00 -0.304 N ATOM 12 H LIG 1 6.907 -4.084 0.565 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 5.245 -2.922 0.913 0.00 0.00 +0.216 C ATOM 14 O LIG 1 4.806 -1.805 1.154 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 7.586 -2.173 1.187 0.00 0.00 +0.162 C BRANCH 15 16 ATOM 16 C LIG 1 7.884 -1.700 -0.248 0.00 0.00 +0.240 C ATOM 17 N LIG 1 7.351 -0.511 -0.674 0.00 0.00 -0.254 N ATOM 18 H LIG 1 7.503 -0.559 -1.679 0.00 0.00 +0.158 HD ATOM 19 C LIG 1 7.993 0.647 -0.332 0.00 0.00 +0.236 C ATOM 20 O LIG 1 8.785 1.155 -1.130 0.00 0.00 -0.274 OA ATOM 21 O LIG 1 8.440 -2.437 -1.068 0.00 0.00 -0.273 OA BRANCH 19 22 ATOM 22 C LIG 1 7.687 1.286 1.041 0.00 0.00 +0.142 C BRANCH 22 23 ATOM 23 N LIG 1 8.551 2.482 1.226 0.00 0.00 -0.320 NA ATOM 24 H LIG 1 8.245 3.182 0.544 0.00 0.00 +0.119 HD ATOM 25 H LIG 1 9.490 2.242 0.898 0.00 0.00 +0.119 HD ENDBRANCH 22 23 BRANCH 22 26 ATOM 26 C LIG 1 6.191 1.606 1.236 0.00 0.00 +0.063 C BRANCH 26 27 ATOM 27 C LIG 1 5.584 2.542 0.213 0.00 0.00 -0.045 A ATOM 28 C LIG 1 4.915 2.033 -0.909 0.00 0.00 +0.004 A ATOM 29 C LIG 1 4.373 2.896 -1.862 0.00 0.00 +0.000 A ATOM 30 C LIG 1 4.487 4.275 -1.702 0.00 0.00 +0.000 A ATOM 31 C LIG 1 5.139 4.792 -0.586 0.00 0.00 +0.000 A ATOM 32 C LIG 1 5.681 3.931 0.370 0.00 0.00 +0.004 A ENDBRANCH 26 27 ENDBRANCH 22 26 ENDBRANCH 19 22 ENDBRANCH 15 16 BRANCH 15 33 ATOM 33 C LIG 1 8.855 -2.743 1.862 0.00 0.00 +0.015 C ATOM 34 C LIG 1 9.938 -1.671 2.030 0.00 0.00 +0.010 C BRANCH 33 36 ATOM 35 C LIG 1 7.900 -2.567 4.266 0.00 0.00 +0.004 C ATOM 36 C LIG 1 8.569 -3.438 3.213 0.00 0.00 +0.002 C ENDBRANCH 33 36 ENDBRANCH 15 33 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 37 ATOM 37 C LIG 1 3.331 -4.012 -2.799 0.00 0.00 +0.028 C BRANCH 37 38 ATOM 38 C LIG 1 4.619 -4.784 -3.133 0.00 0.00 -0.015 C ATOM 39 C LIG 1 4.634 -6.198 -2.556 0.00 0.00 +0.007 C ATOM 40 C LIG 1 5.905 -4.017 -2.848 0.00 0.00 +0.007 C ENDBRANCH 37 38 ENDBRANCH 6 37 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 41 ATOM 41 N LIG 1 0.032 0.498 -0.648 0.00 0.00 -0.302 N ATOM 42 H LIG 1 0.708 0.810 0.045 0.00 0.00 +0.150 HD ATOM 43 C LIG 1 -1.276 0.910 -0.623 0.00 0.00 +0.234 C ATOM 44 O LIG 1 -2.053 0.669 -1.550 0.00 0.00 -0.274 OA BRANCH 43 45 ATOM 45 C LIG 1 -1.719 1.718 0.610 0.00 0.00 +0.163 C BRANCH 45 46 ATOM 46 N LIG 1 -3.050 2.239 0.293 0.00 0.00 -0.302 N ATOM 47 H LIG 1 -3.416 1.957 -0.615 0.00 0.00 +0.150 HD ATOM 48 C LIG 1 -3.759 3.101 1.088 0.00 0.00 +0.234 C ATOM 49 O LIG 1 -3.410 3.394 2.228 0.00 0.00 -0.274 OA BRANCH 48 50 ATOM 50 C LIG 1 -4.977 3.737 0.375 0.00 0.00 +0.162 C ATOM 51 N LIG 1 -5.967 4.259 1.313 0.00 0.00 -0.288 N ATOM 52 C LIG 1 -7.011 3.648 1.957 0.00 0.00 +0.237 C ATOM 53 O LIG 1 -7.713 4.332 2.729 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 -5.814 5.705 1.452 0.00 0.00 +0.109 C ATOM 55 C LIG 1 -4.568 6.072 0.663 0.00 0.00 +0.021 C ATOM 56 C LIG 1 -4.496 4.976 -0.390 0.00 0.00 +0.033 C BRANCH 52 57 ATOM 57 C LIG 1 -7.360 2.126 1.862 0.00 0.00 +0.165 C BRANCH 57 58 ATOM 58 N LIG 1 -8.833 2.105 2.113 0.00 0.00 -0.302 N ATOM 59 H LIG 1 -9.053 2.485 3.031 0.00 0.00 +0.150 HD ATOM 60 C LIG 1 -9.707 2.555 1.130 0.00 0.00 +0.231 C ATOM 61 O LIG 1 -9.393 2.667 -0.053 0.00 0.00 -0.274 OA BRANCH 60 62 ATOM 62 C LIG 1 -11.125 2.901 1.642 0.00 0.00 +0.140 C ATOM 63 N LIG 1 -11.911 3.533 0.550 0.00 0.00 -0.306 NA ATOM 64 H LIG 1 -11.319 3.519 -0.292 0.00 0.00 +0.123 HD ATOM 65 C LIG 1 -13.088 2.699 0.311 0.00 0.00 +0.081 C ATOM 66 C LIG 1 -12.728 1.327 0.842 0.00 0.00 +0.017 C ATOM 67 C LIG 1 -11.892 1.655 2.062 0.00 0.00 +0.029 C ENDBRANCH 60 62 ENDBRANCH 57 58 BRANCH 57 68 ATOM 68 C LIG 1 -6.916 1.280 0.660 0.00 0.00 +0.086 C BRANCH 68 69 ATOM 69 C LIG 1 -7.339 -0.160 0.667 0.00 0.00 +0.038 A ATOM 70 N LIG 1 -8.502 -0.631 1.215 0.00 0.00 -0.348 N ATOM 71 H LIG 1 -9.204 -0.074 1.682 0.00 0.00 +0.166 HD ATOM 72 C LIG 1 -8.545 -1.981 1.016 0.00 0.00 +0.196 A ATOM 73 N LIG 1 -7.492 -2.406 0.360 0.00 0.00 -0.244 NA ATOM 74 C LIG 1 -6.742 -1.284 0.127 0.00 0.00 +0.133 A ENDBRANCH 68 69 ENDBRANCH 57 68 ENDBRANCH 52 57 ENDBRANCH 48 50 ENDBRANCH 45 46 BRANCH 45 75 ATOM 75 C LIG 1 -1.600 0.918 1.918 0.00 0.00 +0.067 C BRANCH 75 76 ATOM 76 C LIG 1 -2.623 -0.174 2.128 0.00 0.00 -0.045 A ATOM 77 C LIG 1 -2.527 -1.396 1.451 0.00 0.00 +0.004 A ATOM 78 C LIG 1 -3.467 -2.403 1.677 0.00 0.00 +0.000 A ATOM 79 C LIG 1 -4.503 -2.200 2.586 0.00 0.00 +0.000 A ATOM 80 C LIG 1 -4.607 -0.990 3.268 0.00 0.00 +0.000 A ATOM 81 C LIG 1 -3.671 0.017 3.040 0.00 0.00 +0.004 A ENDBRANCH 75 76 ENDBRANCH 45 75 ENDBRANCH 43 45 ENDBRANCH 1 41 BRANCH 1 82 ATOM 82 C LIG 1 0.848 0.617 -2.990 0.00 0.00 +0.067 C BRANCH 82 83 ATOM 83 C LIG 1 1.079 -0.167 -4.258 0.00 0.00 -0.045 A ATOM 84 C LIG 1 2.372 -0.337 -4.769 0.00 0.00 +0.004 A ATOM 85 C LIG 1 2.577 -1.079 -5.932 0.00 0.00 +0.000 A ATOM 86 C LIG 1 1.492 -1.659 -6.588 0.00 0.00 +0.000 A ATOM 87 C LIG 1 0.202 -1.494 -6.089 0.00 0.00 +0.000 A ATOM 88 C LIG 1 -0.006 -0.749 -4.929 0.00 0.00 +0.004 A ENDBRANCH 82 83 ENDBRANCH 1 82 TORSDOF 29