REMARK Name = BDB048057 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 0.006 -2.037 0.334 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N UNK A 1 -2.092 -0.749 0.397 0.00 0.00 -0.302 N ATOM 3 H UNK A 1 -2.285 -1.201 -0.489 0.00 0.00 +0.150 HD ATOM 4 C UNK A 1 -1.029 -1.217 1.134 0.00 0.00 +0.234 C ATOM 5 O UNK A 1 -0.891 -0.997 2.337 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C UNK A 1 -3.217 -0.057 1.018 0.00 0.00 +0.159 C BRANCH 6 9 ATOM 7 N UNK A 1 -5.438 -0.566 1.941 0.00 0.00 -0.299 N ATOM 8 H UNK A 1 -5.292 0.229 2.557 0.00 0.00 +0.150 HD ATOM 9 C UNK A 1 -4.409 -1.026 1.157 0.00 0.00 +0.234 C ATOM 10 O UNK A 1 -4.458 -2.114 0.584 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C UNK A 1 -6.618 -1.384 2.226 0.00 0.00 +0.207 C BRANCH 11 12 ATOM 12 C UNK A 1 -7.769 -0.471 2.642 0.00 0.00 +0.330 C ATOM 13 O UNK A 1 -7.650 0.715 2.929 0.00 0.00 -0.249 OA BRANCH 12 15 ATOM 14 C UNK A 1 -10.086 -0.353 2.959 0.00 0.00 +0.280 C ATOM 15 O UNK A 1 -8.952 -1.151 2.614 0.00 0.00 -0.467 OA ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C UNK A 1 -6.339 -2.428 3.311 0.00 0.00 +0.189 C BRANCH 16 17 ATOM 17 O UNK A 1 -5.853 -1.804 4.501 0.00 0.00 -0.393 OA ATOM 18 H UNK A 1 -5.570 -2.515 5.103 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 -3.572 1.242 0.274 0.00 0.00 +0.032 C BRANCH 19 20 ATOM 20 C UNK A 1 -3.702 1.168 -1.256 0.00 0.00 +0.003 C BRANCH 20 21 ATOM 21 C UNK A 1 -4.865 0.342 -1.815 0.00 0.00 +0.015 C BRANCH 21 22 ATOM 22 C UNK A 1 -6.262 0.789 -1.371 0.00 0.00 +0.081 C BRANCH 22 23 ATOM 23 N UNK A 1 -6.533 2.155 -1.816 0.00 0.00 -0.313 NA ATOM 24 H UNK A 1 -6.604 2.155 -2.834 0.00 0.00 +0.122 HD BRANCH 23 25 ATOM 25 C UNK A 1 -7.745 2.767 -1.252 0.00 0.00 +0.054 C ATOM 26 C UNK A 1 -7.501 3.279 0.181 0.00 0.00 +0.019 C ATOM 27 C UNK A 1 -8.795 3.566 0.951 0.00 0.00 +0.002 C ATOM 28 C UNK A 1 -9.970 3.859 0.029 0.00 0.00 +0.000 C ATOM 29 C UNK A 1 -10.260 2.687 -0.911 0.00 0.00 +0.002 C ATOM 30 C UNK A 1 -9.010 1.903 -1.326 0.00 0.00 +0.019 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 31 ATOM 31 N UNK A 1 1.313 -1.643 0.863 0.00 0.00 -0.302 N ATOM 32 H UNK A 1 1.436 -1.804 1.857 0.00 0.00 +0.150 HD ATOM 33 C UNK A 1 1.990 -0.570 0.323 0.00 0.00 +0.234 C ATOM 34 O UNK A 1 1.655 -0.026 -0.730 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C UNK A 1 3.177 -0.067 1.166 0.00 0.00 +0.156 C ATOM 36 C UNK A 1 2.668 0.744 2.350 0.00 0.00 +0.038 C BRANCH 35 37 ATOM 37 N UNK A 1 4.020 0.762 0.310 0.00 0.00 -0.303 N ATOM 38 H UNK A 1 3.538 1.516 -0.167 0.00 0.00 +0.149 HD ATOM 39 C UNK A 1 5.137 0.234 -0.304 0.00 0.00 +0.234 C ATOM 40 O UNK A 1 5.583 -0.881 -0.034 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C UNK A 1 5.786 1.154 -1.362 0.00 0.00 +0.163 C BRANCH 41 42 ATOM 42 N UNK A 1 7.169 0.722 -1.565 0.00 0.00 -0.302 N ATOM 43 H UNK A 1 7.263 -0.252 -1.839 0.00 0.00 +0.150 HD ATOM 44 C UNK A 0 8.179 1.228 -0.776 0.00 0.00 +0.231 C ATOM 45 O UNK A 0 8.043 2.211 -0.047 0.00 0.00 -0.274 OA BRANCH 44 46 ATOM 46 C UNK A 0 9.507 0.484 -0.914 0.00 0.00 +0.200 C BRANCH 46 47 ATOM 47 N UNK A 0 10.467 1.018 0.030 0.00 0.00 -0.303 N ATOM 48 H UNK A 0 10.199 1.871 0.509 0.00 0.00 +0.150 HD ATOM 49 C UNK A 0 11.761 0.558 0.063 0.00 0.00 +0.244 C ATOM 50 O UNK A 0 12.168 -0.336 -0.671 0.00 0.00 -0.270 OA BRANCH 49 51 ATOM 51 C UNK A 0 12.683 1.227 1.024 0.00 0.00 +0.037 A ATOM 52 C UNK A 0 12.220 1.849 2.191 0.00 0.00 +0.013 A ATOM 53 C UNK A 0 13.125 2.462 3.062 0.00 0.00 +0.001 A ATOM 54 C UNK A 0 14.490 2.450 2.776 0.00 0.00 +0.000 A ATOM 55 C UNK A 0 14.957 1.819 1.623 0.00 0.00 +0.001 A ATOM 56 C UNK A 0 14.056 1.205 0.751 0.00 0.00 +0.013 A ENDBRANCH 49 51 ENDBRANCH 46 47 ENDBRANCH 44 46 ENDBRANCH 41 42 BRANCH 41 57 ATOM 57 C UNK A 1 4.977 1.182 -2.671 0.00 0.00 +0.067 C BRANCH 57 58 ATOM 58 C UNK A 1 5.034 -0.088 -3.490 0.00 0.00 -0.045 A ATOM 59 C UNK A 1 6.006 -0.243 -4.490 0.00 0.00 +0.004 A ATOM 60 C UNK A 1 6.077 -1.421 -5.234 0.00 0.00 +0.000 A ATOM 61 C UNK A 1 5.179 -2.457 -4.987 0.00 0.00 +0.000 A ATOM 62 C UNK A 1 4.207 -2.313 -3.998 0.00 0.00 +0.000 A ATOM 63 C UNK A 1 4.133 -1.134 -3.255 0.00 0.00 +0.004 A ENDBRANCH 57 58 ENDBRANCH 41 57 ENDBRANCH 39 41 ENDBRANCH 35 37 ENDBRANCH 33 35 ENDBRANCH 1 31 BRANCH 1 64 ATOM 64 C UNK A 1 -0.198 -3.543 0.537 0.00 0.00 +0.034 C BRANCH 64 65 ATOM 65 C UNK A 1 -1.468 -4.135 -0.103 0.00 0.00 -0.015 C ATOM 66 C UNK A 1 -1.590 -5.616 0.267 0.00 0.00 +0.007 C ATOM 67 C UNK A 1 -1.483 -3.985 -1.625 0.00 0.00 +0.007 C ENDBRANCH 64 65 ENDBRANCH 1 64 TORSDOF 26