REMARK Name = BDB052891 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.269 -1.942 0.763 0.00 0.00 +0.087 C ATOM 2 N LIG 1 -0.735 -2.095 2.126 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -1.327 -2.608 2.770 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.406 -1.690 2.746 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.586 -2.146 3.884 0.00 0.00 -0.274 OA ATOM 6 C LIG 1 1.512 -0.852 2.044 0.00 0.00 +0.165 C ATOM 7 N LIG 1 1.033 0.060 0.995 0.00 0.00 -0.302 N ATOM 8 H LIG 1 0.299 0.668 1.347 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 1.825 0.742 0.114 0.00 0.00 +0.234 C ATOM 10 O LIG 1 1.658 1.967 0.076 0.00 0.00 -0.274 OA ATOM 11 C LIG 1 2.981 0.074 -0.670 0.00 0.00 +0.166 C ATOM 12 C LIG 1 2.827 -1.440 -0.911 0.00 0.00 +0.070 C ATOM 13 C LIG 1 3.050 -1.904 -2.337 0.00 0.00 -0.003 A ATOM 14 C LIG 1 2.187 -1.620 -3.407 0.00 0.00 +0.124 A ATOM 15 C LIG 1 2.506 -2.045 -4.704 0.00 0.00 +0.046 A ATOM 16 C LIG 1 3.654 -2.795 -4.948 0.00 0.00 +0.004 A ATOM 17 C LIG 1 4.502 -3.110 -3.896 0.00 0.00 +0.000 A ATOM 18 O LIG 1 1.045 -0.873 -3.340 0.00 0.00 -0.492 OA ATOM 19 C LIG 1 -0.004 -1.321 -2.478 0.00 0.00 +0.229 C ATOM 20 C LIG 1 -0.259 -2.830 -2.438 0.00 0.00 +0.041 C ATOM 21 C LIG 1 -1.406 -3.249 -1.508 0.00 0.00 +0.005 C ATOM 22 C LIG 1 4.203 -2.670 -2.605 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -1.057 -3.260 -0.007 0.00 0.00 +0.023 C ENDROOT BRANCH 11 24 ATOM 24 N LIG 1 4.212 0.437 0.038 0.00 0.00 -0.269 N ATOM 25 H LIG 1 4.165 1.182 0.721 0.00 0.00 +0.153 HD ATOM 26 C LIG 1 5.423 0.428 -0.587 0.00 0.00 +0.401 C ATOM 27 O LIG 1 5.664 -0.081 -1.667 0.00 0.00 -0.226 OA BRANCH 26 28 ATOM 28 O LIG 1 6.303 1.105 0.188 0.00 0.00 -0.445 OA BRANCH 28 29 ATOM 29 C LIG 1 7.674 1.299 -0.253 0.00 0.00 +0.107 C ATOM 30 C LIG 1 8.395 -0.037 -0.467 0.00 0.00 +0.055 C ATOM 31 C LIG 1 7.725 2.186 -1.505 0.00 0.00 +0.055 C ATOM 32 C LIG 1 8.355 2.044 0.904 0.00 0.00 +0.055 C ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 11 24 BRANCH 1 33 ATOM 33 C LIG 1 -2.764 -1.529 0.829 0.00 0.00 +0.103 C BRANCH 33 34 ATOM 34 N LIG 1 -2.921 -0.243 1.530 0.00 0.00 -0.304 NA ATOM 35 H LIG 1 -2.417 0.474 1.001 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 -4.336 0.192 1.592 0.00 0.00 +0.143 C BRANCH 36 39 ATOM 37 N LIG 1 -6.201 0.680 0.050 0.00 0.00 -0.314 N ATOM 38 H LIG 1 -6.758 0.206 0.749 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 -4.826 0.644 0.189 0.00 0.00 +0.230 C ATOM 40 O LIG 1 -4.049 0.940 -0.718 0.00 0.00 -0.274 OA BRANCH 37 41 ATOM 41 C LIG 1 -6.805 0.922 -1.246 0.00 0.00 +0.104 C BRANCH 41 42 ATOM 42 C LIG 1 -8.275 1.304 -1.107 0.00 0.00 +0.018 C BRANCH 42 44 ATOM 43 C LIG 1 -9.073 0.401 -3.355 0.00 0.00 +0.004 C ATOM 44 C LIG 1 -8.951 1.613 -2.442 0.00 0.00 -0.002 C ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 37 41 ENDBRANCH 36 39 BRANCH 36 45 ATOM 45 C LIG 1 -4.550 1.322 2.632 0.00 0.00 +0.009 C ATOM 46 C LIG 1 -3.725 2.584 2.341 0.00 0.00 +0.009 C ATOM 47 C LIG 1 -4.259 0.832 4.056 0.00 0.00 +0.009 C ENDBRANCH 36 45 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 1 33 BRANCH 6 48 ATOM 48 C LIG 1 2.326 -0.067 3.110 0.00 0.00 +0.086 C BRANCH 48 49 ATOM 49 C LIG 1 1.549 1.058 3.723 0.00 0.00 +0.038 A ATOM 50 N LIG 1 1.459 2.319 3.182 0.00 0.00 -0.348 N ATOM 51 H LIG 1 1.862 2.637 2.307 0.00 0.00 +0.166 HD ATOM 52 C LIG 1 0.622 3.049 3.976 0.00 0.00 +0.196 A ATOM 53 N LIG 1 0.212 2.356 5.012 0.00 0.00 -0.244 NA ATOM 54 C LIG 1 0.778 1.117 4.867 0.00 0.00 +0.133 A ENDBRANCH 48 49 ENDBRANCH 6 48 TORSDOF 13