REMARK Name = BDB055784 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.494 0.501 -0.372 0.00 0.00 -0.313 N ATOM 2 H LIG 1 1.324 -0.083 -0.421 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.522 0.135 0.494 0.00 0.00 +0.241 C ATOM 4 O LIG 1 -1.431 0.904 0.801 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.423 -1.310 1.000 0.00 0.00 +0.239 C BRANCH 5 6 ATOM 6 N LIG 1 0.681 -1.326 2.028 0.00 0.00 -0.056 NA ATOM 7 O LIG 1 0.348 -1.790 3.122 0.00 0.00 -0.148 OA ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -1.766 -1.844 1.520 0.00 0.00 +0.075 C BRANCH 8 9 ATOM 9 C LIG 1 -2.815 -1.935 0.430 0.00 0.00 -0.043 A ATOM 10 C LIG 1 -3.918 -1.064 0.440 0.00 0.00 +0.016 A ATOM 11 C LIG 1 -4.870 -1.059 -0.596 0.00 0.00 +0.028 A ATOM 12 C LIG 1 -4.704 -1.984 -1.642 0.00 0.00 +0.139 A ATOM 13 C LIG 1 -3.627 -2.878 -1.645 0.00 0.00 +0.060 A ATOM 14 BR LIG 1 -3.409 -4.133 -3.050 0.00 0.00 -0.046 Br ATOM 15 C LIG 1 -2.687 -2.856 -0.615 0.00 0.00 +0.022 A BRANCH 11 16 ATOM 16 C LIG 1 -6.008 -0.118 -0.546 0.00 0.00 +0.028 A ATOM 17 C LIG 1 -5.863 1.284 -0.566 0.00 0.00 +0.139 A ATOM 18 C LIG 1 -6.993 2.112 -0.496 0.00 0.00 +0.060 A ATOM 19 BR LIG 1 -6.841 4.006 -0.519 0.00 0.00 -0.046 Br ATOM 20 C LIG 1 -8.275 1.564 -0.405 0.00 0.00 +0.022 A ATOM 21 C LIG 1 -8.450 0.178 -0.392 0.00 0.00 -0.043 A ATOM 22 C LIG 1 -7.316 -0.644 -0.460 0.00 0.00 +0.016 A BRANCH 17 23 ATOM 23 O LIG 1 -4.634 1.886 -0.673 0.00 0.00 -0.505 OA ATOM 24 H LIG 1 -3.925 1.227 -0.616 0.00 0.00 +0.292 HD ENDBRANCH 17 23 BRANCH 21 25 ATOM 25 C LIG 1 -9.832 -0.433 -0.316 0.00 0.00 +0.075 C BRANCH 25 26 ATOM 26 C LIG 1 -10.130 -1.126 1.016 0.00 0.00 +0.239 C BRANCH 26 27 ATOM 27 C LIG 1 -11.304 -2.096 0.874 0.00 0.00 +0.241 C ATOM 28 N LIG 1 -12.584 -1.690 0.613 0.00 0.00 -0.313 N ATOM 29 H LIG 1 -13.213 -2.487 0.622 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 -11.109 -3.318 0.899 0.00 0.00 -0.273 OA BRANCH 28 31 ATOM 31 C LIG 1 -13.185 -0.384 0.834 0.00 0.00 +0.109 C BRANCH 31 32 ATOM 32 C LIG 1 -14.550 -0.275 0.151 0.00 0.00 +0.054 C BRANCH 32 33 ATOM 33 C LIG 1 -15.220 1.045 0.437 0.00 0.00 -0.045 A ATOM 34 C LIG 1 -15.037 2.138 -0.423 0.00 0.00 +0.022 A ATOM 35 C LIG 1 -15.648 3.364 -0.147 0.00 0.00 +0.059 A ATOM 36 BR LIG 1 -15.369 4.803 -1.350 0.00 0.00 -0.047 Br ATOM 37 C LIG 1 -16.443 3.506 0.991 0.00 0.00 +0.131 A ATOM 38 C LIG 1 -16.626 2.429 1.857 0.00 0.00 +0.047 A ATOM 39 C LIG 1 -16.014 1.204 1.581 0.00 0.00 +0.007 A BRANCH 37 40 ATOM 40 O LIG 1 -17.046 4.703 1.264 0.00 0.00 -0.506 OA ATOM 41 H LIG 1 -17.564 4.626 2.081 0.00 0.00 +0.292 HD ENDBRANCH 37 40 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 26 27 BRANCH 26 42 ATOM 42 N LIG 1 -10.422 -0.134 2.105 0.00 0.00 -0.056 NA ATOM 43 O LIG 1 -9.685 -0.279 3.087 0.00 0.00 -0.148 OA ENDBRANCH 26 42 ENDBRANCH 25 26 ENDBRANCH 21 25 ENDBRANCH 11 16 BRANCH 12 44 ATOM 44 O LIG 1 -5.615 -1.992 -2.669 0.00 0.00 -0.505 OA ATOM 45 H LIG 1 -5.339 -2.674 -3.308 0.00 0.00 +0.292 HD ENDBRANCH 12 44 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 3 5 BRANCH 1 46 ATOM 46 C LIG 1 0.633 1.862 -0.864 0.00 0.00 +0.109 C BRANCH 46 47 ATOM 47 C LIG 1 1.531 2.718 0.041 0.00 0.00 +0.054 C BRANCH 47 52 ATOM 48 C LIG 1 5.516 1.096 0.544 0.00 0.00 +0.143 A ATOM 49 C LIG 1 4.752 1.447 1.660 0.00 0.00 +0.060 A ATOM 50 BR LIG 1 5.410 1.224 3.425 0.00 0.00 -0.046 Br ATOM 51 C LIG 1 3.463 1.966 1.491 0.00 0.00 +0.022 A ATOM 52 C LIG 1 2.935 2.170 0.206 0.00 0.00 -0.045 A ATOM 53 C LIG 1 3.736 1.875 -0.906 0.00 0.00 +0.007 A ATOM 54 C LIG 1 5.013 1.334 -0.740 0.00 0.00 +0.047 A BRANCH 48 55 ATOM 55 O LIG 1 6.785 0.583 0.717 0.00 0.00 -0.451 OA BRANCH 55 58 ATOM 56 C LIG 1 8.394 -1.808 -1.543 0.00 0.00 -0.040 A ATOM 57 C LIG 1 8.055 -0.623 -0.874 0.00 0.00 +0.053 A ATOM 58 C LIG 1 7.038 -0.617 0.087 0.00 0.00 +0.171 A ATOM 59 C LIG 1 6.380 -1.802 0.423 0.00 0.00 +0.173 A ATOM 60 C LIG 1 6.719 -2.986 -0.234 0.00 0.00 +0.063 A ATOM 61 BR LIG 1 5.833 -4.612 0.178 0.00 0.00 -0.046 Br ATOM 62 C LIG 1 7.715 -2.991 -1.213 0.00 0.00 +0.023 A BRANCH 59 63 ATOM 63 O LIG 1 5.423 -1.785 1.397 0.00 0.00 -0.503 OA ATOM 64 H LIG 1 5.103 -2.699 1.529 0.00 0.00 +0.292 HD ENDBRANCH 59 63 BRANCH 56 65 ATOM 65 C LIG 1 9.474 -1.818 -2.604 0.00 0.00 +0.075 C BRANCH 65 66 ATOM 66 C LIG 1 10.908 -1.738 -2.053 0.00 0.00 +0.239 C BRANCH 66 67 ATOM 67 C LIG 1 11.922 -1.572 -3.189 0.00 0.00 +0.241 C ATOM 68 N LIG 1 13.203 -1.173 -2.921 0.00 0.00 -0.313 N ATOM 69 H LIG 1 13.775 -1.102 -3.757 0.00 0.00 +0.149 HD ATOM 70 O LIG 1 11.626 -1.772 -4.369 0.00 0.00 -0.273 OA BRANCH 68 71 ATOM 71 C LIG 1 13.798 -0.782 -1.653 0.00 0.00 +0.109 C BRANCH 71 72 ATOM 72 C LIG 1 13.622 0.713 -1.377 0.00 0.00 +0.054 C BRANCH 72 73 ATOM 73 C LIG 1 14.240 1.117 -0.064 0.00 0.00 -0.045 A ATOM 74 C LIG 1 13.562 0.880 1.142 0.00 0.00 +0.022 A ATOM 75 C LIG 1 14.144 1.241 2.359 0.00 0.00 +0.059 A ATOM 76 BR LIG 1 13.200 0.906 3.966 0.00 0.00 -0.047 Br ATOM 77 C LIG 1 15.404 1.838 2.379 0.00 0.00 +0.131 A ATOM 78 C LIG 1 16.088 2.076 1.192 0.00 0.00 +0.047 A ATOM 79 C LIG 1 15.510 1.713 -0.027 0.00 0.00 +0.007 A BRANCH 77 80 ATOM 80 O LIG 1 16.020 2.212 3.540 0.00 0.00 -0.506 OA ATOM 81 H LIG 1 15.424 1.971 4.271 0.00 0.00 +0.292 HD ENDBRANCH 77 80 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 68 71 ENDBRANCH 66 67 BRANCH 66 83 ATOM 82 O LIG 1 11.355 -3.983 -1.918 0.00 0.00 -0.148 OA ATOM 83 N LIG 1 11.246 -2.957 -1.239 0.00 0.00 -0.056 NA ENDBRANCH 66 83 ENDBRANCH 65 66 ENDBRANCH 56 65 ENDBRANCH 55 58 ENDBRANCH 48 55 ENDBRANCH 47 52 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 29