REMARK Name = BDB048053 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 -0.218 -2.802 0.130 0.00 0.00 -0.302 N ATOM 2 H UNK A 1 -0.067 -3.558 0.789 0.00 0.00 +0.150 HD ATOM 3 C UNK A 1 0.220 -1.548 0.517 0.00 0.00 +0.234 C ATOM 4 O UNK A 1 -0.253 -0.517 0.033 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 1 1.412 -1.533 1.525 0.00 0.00 +0.158 C ATOM 6 C UNK A 1 1.231 -2.519 2.684 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N UNK A 1 1.652 -0.148 2.014 0.00 0.00 -0.292 N ATOM 8 C UNK A 1 2.386 0.785 1.262 0.00 0.00 +0.237 C ATOM 9 O UNK A 1 2.074 1.982 1.280 0.00 0.00 -0.274 OA ATOM 10 C UNK A 0 0.682 0.401 2.960 0.00 0.00 +0.133 C BRANCH 8 11 ATOM 11 C UNK A 1 3.575 0.260 0.406 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N UNK A 1 4.126 1.322 -0.448 0.00 0.00 -0.302 N ATOM 13 H UNK A 1 3.986 1.235 -1.448 0.00 0.00 +0.150 HD ATOM 14 C UNK A 0 4.933 2.338 0.015 0.00 0.00 +0.231 C ATOM 15 O UNK A 0 5.213 2.506 1.201 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 C UNK A 0 5.442 3.276 -1.079 0.00 0.00 +0.200 C BRANCH 16 17 ATOM 17 N UNK A 0 6.719 3.828 -0.684 0.00 0.00 -0.303 N ATOM 18 H UNK A 0 6.882 3.914 0.316 0.00 0.00 +0.150 HD ATOM 19 C UNK A 0 7.480 4.551 -1.573 0.00 0.00 +0.244 C ATOM 20 O UNK A 0 7.134 4.730 -2.739 0.00 0.00 -0.270 OA BRANCH 19 21 ATOM 21 C UNK A 0 8.742 5.143 -1.052 0.00 0.00 +0.037 A ATOM 22 C UNK A 0 9.288 6.247 -1.720 0.00 0.00 +0.013 A ATOM 23 C UNK A 0 10.472 6.830 -1.261 0.00 0.00 +0.001 A ATOM 24 C UNK A 0 11.126 6.304 -0.146 0.00 0.00 +0.000 A ATOM 25 C UNK A 0 10.599 5.192 0.510 0.00 0.00 +0.001 A ATOM 26 C UNK A 0 9.413 4.608 0.058 0.00 0.00 +0.013 A ENDBRANCH 19 21 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 27 ATOM 27 C UNK A 1 4.634 -0.449 1.280 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C UNK A 1 5.713 -1.139 0.475 0.00 0.00 -0.045 A ATOM 29 C UNK A 1 7.008 -0.603 0.424 0.00 0.00 +0.004 A ATOM 30 C UNK A 1 8.012 -1.244 -0.305 0.00 0.00 +0.000 A ATOM 31 C UNK A 1 7.733 -2.426 -0.988 0.00 0.00 +0.000 A ATOM 32 C UNK A 1 6.445 -2.961 -0.958 0.00 0.00 +0.000 A ATOM 33 C UNK A 1 5.439 -2.320 -0.231 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 11 27 ENDBRANCH 8 11 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C UNK A 1 -1.471 -2.924 -0.624 0.00 0.00 +0.159 C BRANCH 34 37 ATOM 35 N UNK A 1 -3.732 -2.127 -0.083 0.00 0.00 -0.302 N ATOM 36 H UNK A 1 -3.890 -2.067 -1.085 0.00 0.00 +0.150 HD ATOM 37 C UNK A 1 -2.599 -2.723 0.410 0.00 0.00 +0.234 C ATOM 38 O UNK A 1 -2.465 -3.030 1.595 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C UNK A 1 -4.846 -1.715 0.768 0.00 0.00 +0.159 C BRANCH 39 42 ATOM 40 N UNK A 1 -7.239 -2.255 0.835 0.00 0.00 -0.299 N ATOM 41 H UNK A 1 -7.077 -2.586 1.782 0.00 0.00 +0.150 HD ATOM 42 C UNK A 1 -6.142 -2.085 0.025 0.00 0.00 +0.234 C ATOM 43 O UNK A 1 -6.190 -2.141 -1.203 0.00 0.00 -0.274 OA BRANCH 40 44 ATOM 44 C UNK A 1 -8.520 -2.686 0.258 0.00 0.00 +0.207 C BRANCH 44 45 ATOM 45 C UNK A 1 -9.181 -1.553 -0.529 0.00 0.00 +0.330 C ATOM 46 O UNK A 1 -8.988 -0.356 -0.345 0.00 0.00 -0.249 OA BRANCH 45 48 ATOM 47 C UNK A 1 -10.767 -1.091 -2.195 0.00 0.00 +0.280 C ATOM 48 O UNK A 1 -10.067 -2.074 -1.428 0.00 0.00 -0.467 OA ENDBRANCH 45 48 ENDBRANCH 44 45 BRANCH 44 49 ATOM 49 C UNK A 1 -9.473 -3.111 1.376 0.00 0.00 +0.189 C BRANCH 49 50 ATOM 50 O UNK A 1 -8.807 -4.041 2.240 0.00 0.00 -0.393 OA ATOM 51 H UNK A 1 -9.207 -4.917 2.092 0.00 0.00 +0.209 HD ENDBRANCH 49 50 ENDBRANCH 44 49 ENDBRANCH 40 44 ENDBRANCH 39 42 BRANCH 39 52 ATOM 52 C UNK A 1 -4.802 -0.190 0.978 0.00 0.00 +0.032 C BRANCH 52 53 ATOM 53 C UNK A 1 -3.616 0.262 1.841 0.00 0.00 +0.000 C BRANCH 53 54 ATOM 54 C UNK A 1 -3.261 1.748 1.691 0.00 0.00 -0.018 C BRANCH 54 55 ATOM 55 C UNK A 1 -2.784 2.089 0.273 0.00 0.00 -0.076 C BRANCH 55 56 ATOM 56 N UNK A 1 -2.007 3.414 0.180 0.00 0.00 +0.374 N ATOM 57 C UNK A 1 -0.581 3.233 0.706 0.00 0.00 -0.093 C ATOM 58 C UNK A 1 -2.693 4.546 0.926 0.00 0.00 -0.093 C ATOM 59 C UNK A 1 -1.908 3.794 -1.299 0.00 0.00 -0.093 C ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 39 52 ENDBRANCH 35 39 ENDBRANCH 34 37 BRANCH 34 60 ATOM 60 C UNK A 1 -1.552 -4.298 -1.296 0.00 0.00 +0.034 C BRANCH 60 61 ATOM 61 C UNK A 1 -2.740 -4.504 -2.258 0.00 0.00 -0.015 C ATOM 62 C UNK A 1 -2.727 -3.522 -3.431 0.00 0.00 +0.007 C ATOM 63 C UNK A 1 -2.725 -5.940 -2.792 0.00 0.00 +0.007 C ENDBRANCH 60 61 ENDBRANCH 34 60 ENDBRANCH 1 34 TORSDOF 25