REMARK Name = BDB048073 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -1.070 0.145 1.780 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N UNK A 1 -3.081 0.354 0.368 0.00 0.00 -0.302 N ATOM 3 H UNK A 1 -3.486 -0.295 1.033 0.00 0.00 +0.150 HD ATOM 4 C UNK A 1 -1.890 0.944 0.747 0.00 0.00 +0.234 C ATOM 5 O UNK A 1 -1.524 2.042 0.324 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C UNK A 1 -4.033 1.120 -0.429 0.00 0.00 +0.159 C BRANCH 6 9 ATOM 7 N UNK A 1 -5.340 3.156 -0.014 0.00 0.00 -0.299 N ATOM 8 H UNK A 1 -5.085 3.435 -0.959 0.00 0.00 +0.150 HD ATOM 9 C UNK A 1 -4.863 1.993 0.530 0.00 0.00 +0.234 C ATOM 10 O UNK A 1 -5.094 1.663 1.693 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C UNK A 1 -6.066 4.150 0.785 0.00 0.00 +0.207 C BRANCH 11 12 ATOM 12 C UNK A 1 -6.699 5.168 -0.162 0.00 0.00 +0.330 C ATOM 13 O UNK A 1 -6.496 5.197 -1.372 0.00 0.00 -0.249 OA BRANCH 12 15 ATOM 14 C UNK A 1 -8.171 6.983 -0.313 0.00 0.00 +0.280 C ATOM 15 O UNK A 1 -7.542 6.000 0.512 0.00 0.00 -0.467 OA ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C UNK A 1 -5.154 4.851 1.799 0.00 0.00 +0.189 C BRANCH 16 17 ATOM 17 O UNK A 1 -3.966 5.347 1.180 0.00 0.00 -0.393 OA ATOM 18 H UNK A 1 -3.429 4.572 0.929 0.00 0.00 +0.209 HD ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 19 ATOM 19 C UNK A 1 -4.921 0.230 -1.309 0.00 0.00 +0.032 C BRANCH 19 20 ATOM 20 C UNK A 1 -5.784 -0.778 -0.535 0.00 0.00 +0.004 C BRANCH 20 21 ATOM 21 C UNK A 1 -6.734 -1.580 -1.436 0.00 0.00 +0.015 C BRANCH 21 22 ATOM 22 C UNK A 1 -6.015 -2.621 -2.304 0.00 0.00 +0.084 C BRANCH 22 23 ATOM 23 N UNK A 1 -6.892 -3.287 -3.295 0.00 0.00 -0.300 NA ATOM 24 C UNK A 1 -6.030 -3.979 -4.270 0.00 0.00 +0.105 C BRANCH 23 25 ATOM 25 C UNK A 1 -7.758 -4.294 -2.633 0.00 0.00 +0.084 C ATOM 26 C UNK A 1 -9.065 -3.656 -2.090 0.00 0.00 +0.101 C ATOM 27 N UNK A 1 -9.816 -4.818 -2.639 0.00 0.00 -0.313 NA ATOM 28 H UNK A 1 -9.866 -5.604 -1.990 0.00 0.00 +0.122 HD ATOM 29 C UNK A 1 -8.733 -4.960 -3.647 0.00 0.00 +0.101 C ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 30 ATOM 30 N UNK A 1 0.320 0.588 1.713 0.00 0.00 -0.302 N ATOM 31 H UNK A 1 0.459 1.585 1.820 0.00 0.00 +0.150 HD ATOM 32 C UNK A 1 1.209 -0.047 0.869 0.00 0.00 +0.234 C ATOM 33 O UNK A 1 0.967 -1.125 0.325 0.00 0.00 -0.274 OA BRANCH 32 34 ATOM 34 C UNK A 1 2.542 0.698 0.653 0.00 0.00 +0.156 C ATOM 35 C UNK A 1 2.331 1.961 -0.173 0.00 0.00 +0.038 C BRANCH 34 36 ATOM 36 N UNK A 1 3.449 -0.223 -0.021 0.00 0.00 -0.303 N ATOM 37 H UNK A 1 3.015 -0.966 -0.563 0.00 0.00 +0.149 HD ATOM 38 C UNK A 1 4.812 -0.057 -0.034 0.00 0.00 +0.234 C ATOM 39 O UNK A 1 5.378 0.856 0.568 0.00 0.00 -0.274 OA BRANCH 38 40 ATOM 40 C UNK A 1 5.576 -1.145 -0.813 0.00 0.00 +0.163 C BRANCH 40 41 ATOM 41 N UNK A 1 6.880 -0.590 -1.157 0.00 0.00 -0.302 N ATOM 42 H UNK A 1 7.489 -0.350 -0.384 0.00 0.00 +0.150 HD ATOM 43 C UNK A 0 7.053 0.167 -2.294 0.00 0.00 +0.231 C ATOM 44 O UNK A 0 6.237 0.196 -3.212 0.00 0.00 -0.274 OA BRANCH 43 45 ATOM 45 C UNK A 0 8.397 0.901 -2.373 0.00 0.00 +0.200 C BRANCH 45 46 ATOM 46 N UNK A 0 8.949 1.224 -1.060 0.00 0.00 -0.303 N ATOM 47 H UNK A 0 8.466 1.932 -0.522 0.00 0.00 +0.150 HD ATOM 48 C UNK A 0 9.900 0.430 -0.457 0.00 0.00 +0.244 C ATOM 49 O UNK A 0 10.320 -0.605 -0.961 0.00 0.00 -0.270 OA BRANCH 48 50 ATOM 50 C UNK A 0 10.355 0.846 0.900 0.00 0.00 +0.037 A ATOM 51 C UNK A 0 10.298 2.177 1.334 0.00 0.00 +0.013 A ATOM 52 C UNK A 0 10.733 2.512 2.619 0.00 0.00 +0.001 A ATOM 53 C UNK A 0 11.232 1.525 3.470 0.00 0.00 +0.000 A ATOM 54 C UNK A 0 11.305 0.202 3.038 0.00 0.00 +0.001 A ATOM 55 C UNK A 0 10.872 -0.138 1.754 0.00 0.00 +0.013 A ENDBRANCH 48 50 ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 40 41 BRANCH 40 56 ATOM 56 C UNK A 1 5.697 -2.394 0.072 0.00 0.00 +0.067 C BRANCH 56 57 ATOM 57 C UNK A 1 6.068 -3.634 -0.707 0.00 0.00 -0.045 A ATOM 58 C UNK A 1 7.395 -3.865 -1.095 0.00 0.00 +0.004 A ATOM 59 C UNK A 1 7.729 -5.005 -1.828 0.00 0.00 +0.000 A ATOM 60 C UNK A 1 6.742 -5.924 -2.178 0.00 0.00 +0.000 A ATOM 61 C UNK A 1 5.420 -5.705 -1.797 0.00 0.00 +0.000 A ATOM 62 C UNK A 1 5.082 -4.564 -1.067 0.00 0.00 +0.004 A ENDBRANCH 56 57 ENDBRANCH 40 56 ENDBRANCH 38 40 ENDBRANCH 34 36 ENDBRANCH 32 34 ENDBRANCH 1 30 BRANCH 1 63 ATOM 63 C UNK A 1 -1.656 0.238 3.198 0.00 0.00 +0.034 C BRANCH 63 64 ATOM 64 C UNK A 1 -2.075 1.629 3.728 0.00 0.00 -0.015 C ATOM 65 C UNK A 1 -2.760 1.460 5.090 0.00 0.00 +0.007 C ATOM 66 C UNK A 1 -0.919 2.616 3.864 0.00 0.00 +0.007 C ENDBRANCH 63 64 ENDBRANCH 1 63 TORSDOF 26